 **********************************************************************
                          MRCC program system
 **********************************************************************
 
                              Written by
 Mihaly Kallay, Peter R. Nagy, Zoltan Rolik, David Mester, Gyula Samu,
   Jozsef Csontos, Jozsef Csoka, Bernat P. Szabo, Laszlo Gyevi-Nagy,
    Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov,
              Mate Farkas, Pal D. Mezei, and Bence Hegely
 
        Department of Physical Chemistry and Materials Science
            Budapest University of Technology and Economics
                  Budapest P.O.Box 91, H-1521 Hungary
 
                              www.mrcc.hu
 
                     Release date: February 9, 2019

 ************************ 2019-09-09 11:52:27 *************************
 Executing minp...

 Reading input from MINP...
 
 Input file:
 
# LR-CC2 reduced cost excited states calculation
charge=0
mult=1
calc=CC2
localc=2016
redcost_exc=on
mem=100GB
nsing=20
basis=def2-SVPD
ecp=auto
scfdamp=0.7
scflshift=0.3
scfmaxit=200

geom=xyz
57

  C   -1.70737579437031      0.50792852821108     -0.80239352313015
  C   1.56132251335673      0.56480309330490     -0.71649538863571
  S   -1.60042616250305      0.07289483063377     -2.56812590913329
  S   1.56075444209842      0.24401800160453     -2.50834956993303
  Fe  -0.05596275592734      1.18618760488932     -3.78882030223751
  Fe  0.07759895031302     -1.27454288148854     -3.28619917266261
  C   -0.18544440133983      2.83327974553504     -3.12053555589017
  C   -1.30754288083363      1.26073126611473     -5.06686787978180
  C   1.23530724916270      1.42709517183110     -5.00608097591734
  C   -1.14491740291006     -1.97412833705179     -4.39304830595652
  C   1.39882780262283     -1.81360413742705     -4.36692013673374
  C   0.15531011072048     -2.54458240533675     -2.03823436353773
  O   0.21546162577666     -3.36328033539882     -1.22525014430554
  O   2.24575094873384     -2.15722820041133     -5.07052384237344
  O   -1.92277674614668     -2.42010842927786     -5.11851384116451
  O   2.05899215569330      1.57669391289889     -5.79947384996350
  O   -2.10808381810560      1.30461923654653     -5.89603573900811
  O   -0.27643017817715      3.89525591371051     -2.67509020366044
  C   -0.14738874839930     -0.38055856763395      1.93774341713765
  C   -0.13828972382618      2.32395257713775      1.44747693159106
  C   -0.18353598674654      0.47176993111313      3.07035234648035
  C   -0.17603907687918      1.92404064380765      2.80722886760752
  H   2.16352247280443     -0.24080936520329     -0.28535616067935
  H   2.12585883333611      1.49413812337921     -0.59503386648460
  H   -2.33377356474690     -0.26955745661099     -0.35445936860639
  H   -2.27796725049078      1.44113735046048     -0.77768965222523
  Ge  -0.10446486572890      0.72335666802252      0.32135075878650
  C   -0.22099338982151     -0.10659680991988      4.34700595532245
  C   -0.22926389108942     -1.48812428664012      4.49266942418961
  C   -0.19459484992051     -2.34529308788216      3.37681523149136
  C   -0.14936315293893     -1.75938925309515      2.09373248842877
  C   -0.20108451016657      2.91396819776839      3.79994540287716
  C   -0.17840873247550      4.25869857635487      3.45148941917523
  C   -0.13667750552971      4.66917451737823      2.10553214609489
  C   -0.12254648586255      3.66988683147366      1.10911548716925
  H   -0.22868563237079      2.64390799687068      4.85141312613605
  H   -0.17761130559655      5.00563374855271      4.24081777929647
  H   -0.10953729756924      3.96861809503538      0.06530718129559
  H   -0.25276866907291      0.51539054342242      5.23641927199837
  H   -0.27801492493020     -1.90985590062085      5.49315585939743
  H   -0.10330381524028     -2.40493447368091      1.22301562048419
  C   -0.10654130061975      6.08239381234113      1.74022310796936
  S   -0.53464196608146      7.32615508584205      2.88796319038697
  C   0.23368931162216      6.65964440727897      0.53004139127786
  C   -0.25032805792992      8.58111993144220      1.74490659430678
  C   0.15394944903952      8.07619503736594      0.53395498043538
  C   -0.20471811998814     -3.79737581683646      3.52783350487693
  S   0.13983305035794     -4.55396944814558      5.06279901414390
  C   -0.06711430749452     -6.13430029066890      4.41264081435916
  C   -0.38463345118292     -6.09148407358387      3.07788703652329
  C   -0.46103997776078     -4.76692012443018      2.57486313910613
  H   -0.71868660119578     -4.53250131162860      1.54892536306685
  H   0.05841177985650     -6.99889014454649      5.05044756057809
  H   -0.56290214556830     -6.97783979371823      2.47972245178296
  H   0.55364331490687      6.08272726230989     -0.33000275020942
  H   -0.39944738132704      9.61349611822816      2.03169391108528
  H   0.39087281846315      8.69862217037196     -0.32141827262871
 
 
 Checking keyword combinations...
 
 Keywords:
 
 active=none
 agrid=ld0006-ld0590
 basis=def2-svpd
 basis_sm=none
 basopt=off
 bfbasis=none
 bpcompo=0.985
 bpcompv=0.98
 bpdfo=0.985
 bpocc=0.985
 bppdo=0.985
 bppdv=0.98
 bpedo=0.985
 bpedv=0.98
 calc=cc2
 ccmaxit=50
 ccsdalg=disk
 ccprog=cis
 cctol=6
 charge=0
 cialg=auto
 ciguess=off
 cmpgrp=auto
 core=frozen
 corembed=off
 dboc=off
 dendec=cholesky
 dens=0
 dfalg=lineq
 dfbasis_cor=auto
 dfbasis_scf=auto
 dfintran=drpa
 dft=off
 diag=david
 docc=
 domrad=10.d0
 drpaalg=fit
 dual=off
 ecp=auto
 edisp=off
 embed=off
 epert=none
 eps=0.975
 excrad=0.d0
 excrad_fin=0.000000000D+00
 freq=off
 gauss=spher
 geom=xyz
 gopt=off
 ghost=none
 gtol=7
 grdens=off
 grtol=10
 hamilton=dc
 iface=none
 intalg=auto
 itol=10
 laptol=1.d-2
 lccoporder=trffirst
 lcorthr=normal
 lccrest=off
 lmp2dens=on
 lnoepso=0.d0
 lnoepsv=0.000075d0
 localcc=off
 localcorrsymm=off
 locintrf=disk
 mact=
 maxact=off
 maxdim=100
 maxex=0
 mcscfiguess=hf
 mem=100gb
 molden=on
 mulmet=0
 mult=1
 nacto=0
 nactv=0
 naf_cor=0.1d0
 naf_scf=off
 nafalg=albe
 naftyp=jpq
 nchol=auto
 ndeps=1e-3
 nstate=0
 nsing=20
 ntrip=0
 occ=
 optalg=
 optmaxit=50
 optetol=1e-6
 optgtol=1e-4
 optstol=1e-3
 orblocc=off
 orbloco=off
 orblocv=off
 orblocguess=cholesky
 osveps=1e-3
 ovirt=off
 ovltol=1e-7
 ovosnorb=80.0
 ptfreq=0.0
 popul=off
 pressure=100000
 qscf=off
 qmmm=off
 redcost_exc=1
 redcost_tddft=off
 refdet=none
 rest=0
 rgrid=log3
 rohftype=semicanonical
 scfalg=auto
 scfdamp=0.7
 scfdiis=on
 scfdiis_end=200
 scfdiis_start=1
 scfdiis_step=1
 scfdtol=7
 scfext=10
 scfiguess=sad
 scflshift=0.3
 scfmaxit=200
 scftype=
 scftol=6
 scspe=1.d0
 scsps=1.0d0
 scspt=1.0d0
 scspv=1.d0
 spairtol=1e-4
 symm=
 talg=occ
 temp=298.15
 test=off
 tprint=off
 uncontract=off
 unit=angs
 usedisk=2
 verbosity=2
 wpairtol=0.100000000E-05

 ************************ 2019-09-09 11:52:27 *************************
 Executing integ...

 Allocation of 100.0 Gbytes of memory...
 
 
 Number of atoms:             57
 Charge:                       0
 Number of electrons:        380
 Number of core electrons:   172
 Spin multiplicity:            1
 
                 Cartesian coordinates [bohr]      Atomic mass [AMU]  Z
   1  C    -3.22647264    0.95984581   -1.51630400    12.000000       6
   2  C     2.95047194    1.06732316   -1.35398005    12.000000       6
   3  S    -3.02436713    0.13775127   -4.85305462    31.972071      16
   4  S     2.94939844    0.46112719   -4.74009371    31.972071      16
   5  Fe   -0.10575428    2.24156971   -7.15983271    55.934939      26
   6  Fe    0.14664076   -2.40853698   -6.21001643    55.934939      26
   7  C    -0.35043913    5.35412276   -5.89695757    12.000000       6
   8  C    -2.47089794    2.38243681   -9.57499261    12.000000       6
   9  C     2.33439238    2.69681903   -9.46012201    12.000000       6
  10  C    -2.16358033   -3.73056189   -8.30165815    12.000000       6
  11  C     2.64340144   -3.42721512   -8.25228307    12.000000       6
  12  C     0.29349357   -4.80856385   -3.85170473    12.000000       6
  13  O     0.40716346   -6.35567872   -2.31538721    15.994915       8
  14  O     4.24385424   -4.07657049   -9.58190137    15.994915       8
  15  O    -3.63352145   -4.57334213   -9.67258933    15.994915       8
  16  O     3.89093127    2.97951968  -10.95941725    15.994915       8
  17  O    -3.98370107    2.46537306  -11.14189277    15.994915       8
  18  O    -0.52237733    7.36096687   -5.05518785    15.994915       8
  19  C    -0.27852437   -0.71915147    3.66180436    12.000000       6
  20  C    -0.26132970    4.39163390    2.73533497    12.000000       6
  21  C    -0.34683275    0.89151596    5.80212504    12.000000       6
  22  C    -0.33266564    3.63590987    5.30489373    12.000000       6
  23  H     4.08846494   -0.45506375   -0.53924499     1.007825       1
  24  H     4.01729098    2.82351185   -1.12445104     1.007825       1
  25  H    -4.41019288   -0.50938977   -0.66983113     1.007825       1
  26  H    -4.30473423    2.72335490   -1.46962045     1.007825       1
  27  Ge   -0.19740999    1.36694599    0.60726492    73.921177      32
  28  C    -0.41761698   -0.20143878    8.21465072    12.000000       6
  29  C    -0.43324596   -2.81214734    8.48991478    12.000000       6
  30  C    -0.36773097   -4.43196162    6.38125596    12.000000       6
  31  C    -0.28225545   -3.32476384    3.95658098    12.000000       6
  32  C    -0.37999465    5.50660183    7.18085610    12.000000       6
  33  C    -0.33714364    8.04777396    6.52236973    12.000000       6
  34  C    -0.25828305    8.82346107    3.97887910    12.000000       6
  35  C    -0.23157930    6.93508102    2.09592451    12.000000       6
  36  H    -0.43215321    4.99626201    9.16784213     1.007825       1
  37  H    -0.33563672    9.45927687    8.01398415     1.007825       1
  38  H    -0.20699549    7.49960130    0.12341269     1.007825       1
  39  H    -0.47766356    0.97394697    9.89539830     1.007825       1
  40  H    -0.52537207   -3.60910459   10.38056014     1.007825       1
  41  H    -0.19521592   -4.54466750    2.31116457     1.007825       1
  42  C    -0.20133388   11.49405849    3.28854507    12.000000       6
  43  S    -1.01032689   13.84442666    5.45745949    31.972071      16
  44  C     0.44160880   12.58490402    1.00163306    12.000000       6
  45  C    -0.47305147   16.21596652    3.29739558    12.000000       6
  46  C     0.29092230   15.26179676    1.00902868    12.000000       6
  47  C    -0.38686118   -7.17600029    6.66663914    12.000000       6
  48  S     0.26424617   -8.60575504    9.56730356    31.972071      16
  49  C    -0.12682766  -11.59214752    8.33868263    12.000000       6
  50  C    -0.72685188  -11.51123660    5.81636354    12.000000       6
  51  C    -0.87123929   -9.00817350    4.86578614    12.000000       6
  52  H    -1.35812085   -8.56518614    2.92704472     1.007825       1
  53  H     0.11038227  -13.22598556    9.54396270     1.007825       1
  54  H    -1.06373089  -13.18620616    4.68599630     1.007825       1
  55  H     1.04623424   11.49468862   -0.62361482     1.007825       1
  56  H    -0.75484615   18.16687477    3.83934506     1.007825       1
  57  H     0.73864258   16.43801357   -0.60739251     1.007825       1
 
 This molecule is an asymmetric top.
 
 Rotational constants [cm-1]: 
      0.001913560617      0.001811690613      0.000998639246
 
 Point group: C1  
 Computational point group: C1  
 
 Cartesian coordinates in standard orientation [bohr]
   1  C     0.01658948    0.58965758   -3.10154748
   2  C    -0.01014264    0.58191906    3.07840158
   3  S     0.68003107    3.96589098   -2.99438385
   4  S     0.43290079    3.99191133    2.98403206
   5  Fe   -1.49744272    6.24439420   -0.10775794
   6  Fe    3.19551878    5.52403869    0.10798904
   7  C    -4.54851399    4.82876349   -0.27999196
   8  C    -1.78185656    8.58823413   -2.53103435
   9  C    -2.03368936    8.58261006    2.27930817
  10  C     4.38837539    7.61595159   -2.27126084
  11  C     4.14444331    7.67629625    2.53897684
  12  C     5.70745429    3.28732993    0.28303970
  13  O     7.32770407    1.82991488    0.41528486
  14  O     4.74810696    9.07621698    4.09679856
  15  O     5.14704516    8.98707295   -3.78615493
  16  O    -2.36959985   10.10641794    3.80108112
  17  O    -1.95767771   10.10982525   -4.08167139
  18  O    -6.51456446    3.88817784   -0.40451701
  19  C     1.97664066   -4.42474268   -0.04602355
  20  C    -3.17213901   -3.74268841    0.01429350
  21  C     0.46978454   -6.64042057   -0.03936153
  22  C    -2.29494069   -6.27430773   -0.00203383
  23  H     1.56287904   -0.12970738    4.21667825
  24  H    -1.74060152    0.29659723    4.17343064
  25  H     1.51067284   -0.21613106   -4.28255666
  26  H    -1.75524170    0.43118514   -4.15525164
  27  Ge   -0.25245223   -1.47198700   -0.01484466
  28  C     1.67627713   -8.99915630   -0.06348608
  29  C     4.29681724   -9.15003506   -0.10613439
  30  C     5.81429463   -6.96560885   -0.11490907
  31  C     4.59316692   -4.59504097   -0.07622028
  32  C    -4.07393545   -8.23786269    0.02231437
  33  C    -6.64308261   -7.70030892    0.08160285
  34  C    -7.53888068   -5.19547629    0.10636906
  35  C    -5.74279795   -3.22462913    0.06099741
  36  H    -3.46953633  -10.19896122    0.01365504
  37  H    -7.98130645   -9.25694232    0.13909812
  38  H    -6.40094234   -1.28127679    0.04316313
  39  H     0.58222749  -10.73498453   -0.06582112
  40  H     5.18239223  -11.00231072   -0.16090446
  41  H     5.73369291   -2.89167413   -0.04659122
  42  C   -10.23865639   -4.63192402    0.18063071
  43  S   -12.49167217   -6.93051780   -0.54274783
  44  C   -11.43027183   -2.38374572    0.77982417
  45  C   -14.95758118   -4.87274646   -0.02931603
  46  C   -14.10531975   -2.52255830    0.66421476
  47  C     8.56844618   -7.12032987   -0.16253676
  48  S    10.14325061   -9.93180390    0.54286974
  49  C    13.06246226   -8.57280097    0.08210670
  50  C    12.85360355   -6.07353340   -0.58024433
  51  C    10.30630242   -5.24733597   -0.71598221
  52  H     9.76513189   -3.34511840   -1.24580530
  53  H    14.75490921   -9.69234375    0.32836390
  54  H    14.46834397   -4.87372198   -0.96729279
  55  H   -10.41220598   -0.69333434    1.32902677
  56  H   -16.88343886   -5.51412352   -0.27194358
  57  H   -15.35234689   -0.95299307    1.08628727
 
 Nuclear repulsion energy [au]:       7752.609593272290
 
 Warning: for H atoms in the case of dfbasis_scf=auto
 the AO basis is set as dfbasis_scf instead of 
 def2-qzvp(pd)-ri-jk because the AO basis is larger.
 Set the dfbasis_scf=def2-qzvp(pd)-ri-jk in MINP if that is desired.
 
 
 Basis set information:
 
 Maximum angular momentum: i
 Maximum number of contracted Gaussians:   18
 Maximum number of primitive Gaussians:    21
 Spherical harmonic GTOs are used.
 
 
 Conventional basis set:
 
    1  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
    2  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
    3  S  def2-svpd [ 11s 8p 2d | 5s 4p 2d ]
    4  S  def2-svpd [ 11s 8p 2d | 5s 4p 2d ]
    5  Fe def2-svpd [ 14s 10p 5d 1f | 5s 4p 2d 1f ]
    6  Fe def2-svpd [ 14s 10p 5d 1f | 5s 4p 2d 1f ]
    7  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
    8  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
    9  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   10  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   11  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   12  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   13  O  def2-svpd [ 8s 5p 2d | 4s 3p 2d ]
   14  O  def2-svpd [ 8s 5p 2d | 4s 3p 2d ]
   15  O  def2-svpd [ 8s 5p 2d | 4s 3p 2d ]
   16  O  def2-svpd [ 8s 5p 2d | 4s 3p 2d ]
   17  O  def2-svpd [ 8s 5p 2d | 4s 3p 2d ]
   18  O  def2-svpd [ 8s 5p 2d | 4s 3p 2d ]
   19  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   20  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   21  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   22  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   23  H  def2-svpd [ 4s 2p | 2s 2p ]
   24  H  def2-svpd [ 4s 2p | 2s 2p ]
   25  H  def2-svpd [ 4s 2p | 2s 2p ]
   26  H  def2-svpd [ 4s 2p | 2s 2p ]
   27  Ge def2-svpd [ 15s 10p 7d | 6s 4p 4d ]
   28  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   29  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   30  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   31  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   32  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   33  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   34  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   35  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   36  H  def2-svpd [ 4s 2p | 2s 2p ]
   37  H  def2-svpd [ 4s 2p | 2s 2p ]
   38  H  def2-svpd [ 4s 2p | 2s 2p ]
   39  H  def2-svpd [ 4s 2p | 2s 2p ]
   40  H  def2-svpd [ 4s 2p | 2s 2p ]
   41  H  def2-svpd [ 4s 2p | 2s 2p ]
   42  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   43  S  def2-svpd [ 11s 8p 2d | 5s 4p 2d ]
   44  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   45  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   46  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   47  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   48  S  def2-svpd [ 11s 8p 2d | 5s 4p 2d ]
   49  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   50  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   51  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   52  H  def2-svpd [ 4s 2p | 2s 2p ]
   53  H  def2-svpd [ 4s 2p | 2s 2p ]
   54  H  def2-svpd [ 4s 2p | 2s 2p ]
   55  H  def2-svpd [ 4s 2p | 2s 2p ]
   56  H  def2-svpd [ 4s 2p | 2s 2p ]
   57  H  def2-svpd [ 4s 2p | 2s 2p ]
 
 Total number of basis functions:   1040
 
 
 Fitting basis set for the SCF calculation:
 
    1  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
    2  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
    3  S  def2-qzvppd-ri-jk [ 17s 13p 11d 4f 1g | 14s 12p 10d 4f 1g ]
    4  S  def2-qzvppd-ri-jk [ 17s 13p 11d 4f 1g | 14s 12p 10d 4f 1g ]
    5  Fe def2-qzvppd-ri-jk [ 20s 15p 13d 10f 7g 3h 1i | 17s 14p 12d 9f 5g 3h 1i
  ]
    6  Fe def2-qzvppd-ri-jk [ 20s 15p 13d 10f 7g 3h 1i | 17s 14p 12d 9f 5g 3h 1i
  ]
    7  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
    8  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
    9  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   10  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   11  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   12  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   13  O  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 5d 2f 1g ]
   14  O  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 5d 2f 1g ]
   15  O  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 5d 2f 1g ]
   16  O  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 5d 2f 1g ]
   17  O  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 5d 2f 1g ]
   18  O  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 5d 2f 1g ]
   19  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   20  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   21  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   22  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   23  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   24  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   25  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   26  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   27  Ge def2-qzvppd-ri-jk [ 21s 15p 14d 10f 7g 3h | 18s 14p 13d 9f 6g 3h ]
   28  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   29  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   30  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   31  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   32  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   33  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   34  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   35  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   36  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   37  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   38  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   39  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   40  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   41  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   42  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   43  S  def2-qzvppd-ri-jk [ 17s 13p 11d 4f 1g | 14s 12p 10d 4f 1g ]
   44  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   45  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   46  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   47  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   48  S  def2-qzvppd-ri-jk [ 17s 13p 11d 4f 1g | 14s 12p 10d 4f 1g ]
   49  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   50  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   51  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   52  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   53  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   54  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   55  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   56  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   57  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
 
 Total number of basis functions:   4765
 
 
 Fitting basis set for the correlation calculation:
 
    1  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
    2  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
    3  S  def2-svpd-ri [ 11s 8p 8d 4f | 9s 6p 6d 3f ]
    4  S  def2-svpd-ri [ 11s 8p 8d 4f | 9s 6p 6d 3f ]
    5  Fe def2-svpd-ri [ 10s 10p 7d 4f 3g 2h | 10s 10p 7d 4f 3g 2h ]
    6  Fe def2-svpd-ri [ 10s 10p 7d 4f 3g 2h | 10s 10p 7d 4f 3g 2h ]
    7  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
    8  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
    9  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   10  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   11  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   12  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   13  O  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   14  O  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   15  O  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   16  O  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   17  O  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   18  O  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   19  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   20  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   21  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   22  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   23  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   24  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   25  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   26  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   27  Ge def2-svpd-ri [ 11s 10p 9d 7f 4g | 11s 10p 8d 5f 3g ]
   28  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   29  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   30  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   31  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   32  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   33  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   34  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   35  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   36  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   37  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   38  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   39  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   40  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   41  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   42  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   43  S  def2-svpd-ri [ 11s 8p 8d 4f | 9s 6p 6d 3f ]
   44  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   45  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   46  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   47  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   48  S  def2-svpd-ri [ 11s 8p 8d 4f | 9s 6p 6d 3f ]
   49  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   50  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   51  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   52  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   53  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   54  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   55  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   56  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   57  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
 
 Total number of basis functions:   3303
 
 
 Generating initial guess for the SCF calculation...
 CPU time [min]:     0.013                   Wall time [min]:     5.236
 
 Character table for point group C1:
 
          E  
    A     1
 
 Number of basis functions per irrep:
    A    1040
 
 
 Calculation of overlap integrals...
 CPU time [min]:     0.030                   Wall time [min]:     5.237
 
 Calculation of the square root of the overlap matrix...
 Minimum eigenvalue of the overlap matrix: 0.381519E-05
 CPU time [min]:     0.312                   Wall time [min]:     5.247
 
 Calculation of kinetic energy integrals...
 CPU time [min]:     0.322                   Wall time [min]:     5.247
 Calculation of dipole moment integrals...
 CPU time [min]:     0.337                   Wall time [min]:     5.247
 Calculation of second moment integrals...
 CPU time [min]:     0.369                   Wall time [min]:     5.248
 Calculation of third moment integrals...
 CPU time [min]:     0.429                   Wall time [min]:     5.250
 Calculation of linear momentum integrals...
 CPU time [min]:     0.449                   Wall time [min]:     5.251
 Calculation of angular momentum integrals...
 CPU time [min]:     0.470                   Wall time [min]:     5.251
 Calculation of nuclear attraction integrals...
 CPU time [min]:     0.508                   Wall time [min]:     5.252
 
 Calculation of prescreening integrals...
 CPU time [min]:     3.327                   Wall time [min]:     5.368
 
 Calculation of two-center Coulomb integrals...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  90% done.
 100% done.
 CPU time [min]:     3.415                   Wall time [min]:     5.371
 
 Cholesky decomposition of the two-center matrix...
 Reciprocal of the condition number:  0.651965E-08
 Warning! Ill-conditioned two-center integral matrix.
 This may result in convergence problems.
 CPU time [min]:     3.916                   Wall time [min]:     5.400
 

 ************************ 2019-09-09 11:57:52 *************************
 Executing scf...

 Allocation of 100.0 Gbytes of memory...
 ======================================================================
 ITERATION STEP   1
 CPU time [min]:     0.145                   Wall time [min]:     0.010
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:   116.307                   Wall time [min]:     3.295
 
 Fitting and assembly step of exchange...
 CPU time [min]:   123.147                   Wall time [min]:     3.755
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:   127.592                   Wall time [min]:     3.886
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP   1 IS   -7696.0520288750376494 [AU]
 ======================================================================
 ITERATION STEP   2
 CPU time [min]:   127.949                   Wall time [min]:     3.898
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:   234.714                   Wall time [min]:     6.876
 
 Fitting and assembly step of exchange...
 CPU time [min]:   241.540                   Wall time [min]:     7.331
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:   245.891                   Wall time [min]:     7.456
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP   2 IS   -7701.9685557020820852 [AU]
 ======================================================================
 ITERATION STEP   3
 CPU time [min]:   246.244                   Wall time [min]:     7.468
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:   353.081                   Wall time [min]:    10.472
 
 Fitting and assembly step of exchange...
 CPU time [min]:   359.961                   Wall time [min]:    10.932
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:   364.252                   Wall time [min]:    11.056
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP   3 IS   -7704.0157530368815060 [AU]
 ======================================================================
 ITERATION STEP   4
 CPU time [min]:   364.652                   Wall time [min]:    11.070
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:   463.817                   Wall time [min]:    13.836
 
 Fitting and assembly step of exchange...
 CPU time [min]:   470.403                   Wall time [min]:    14.290
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:   474.564                   Wall time [min]:    14.408
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP   4 IS   -7704.9506333335084491 [AU]
 ======================================================================
 ITERATION STEP   5
 CPU time [min]:   474.951                   Wall time [min]:    14.423
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:   573.287                   Wall time [min]:    17.176
 
 Fitting and assembly step of exchange...
 CPU time [min]:   580.079                   Wall time [min]:    17.635
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:   584.792                   Wall time [min]:    17.777
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP   5 IS   -7705.6265901068109088 [AU]
 ======================================================================
 ITERATION STEP   6
 CPU time [min]:   585.172                   Wall time [min]:    17.791
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:   686.540                   Wall time [min]:    20.637
 
 Fitting and assembly step of exchange...
 CPU time [min]:   693.287                   Wall time [min]:    21.098
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:   697.990                   Wall time [min]:    21.239
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP   6 IS   -7706.0402166162130015 [AU]
 ======================================================================
 ITERATION STEP   7
 CPU time [min]:   698.326                   Wall time [min]:    21.251
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:   799.700                   Wall time [min]:    24.122
 
 Fitting and assembly step of exchange...
 CPU time [min]:   806.413                   Wall time [min]:    24.574
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:   810.835                   Wall time [min]:    24.700
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP   7 IS   -7706.2912028523278423 [AU]
 ======================================================================
 ITERATION STEP   8
 CPU time [min]:   811.163                   Wall time [min]:    24.712
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:   913.304                   Wall time [min]:    27.572
 
 Fitting and assembly step of exchange...
 CPU time [min]:   920.107                   Wall time [min]:    28.032
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:   924.192                   Wall time [min]:    28.149
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP   8 IS   -7706.4433637898255256 [AU]
 ======================================================================
 ITERATION STEP   9
 CPU time [min]:   924.622                   Wall time [min]:    28.164
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  1028.895                   Wall time [min]:    31.080
 
 Fitting and assembly step of exchange...
 CPU time [min]:  1035.619                   Wall time [min]:    31.544
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  1038.277                   Wall time [min]:    31.618
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP   9 IS   -7706.5360668536122830 [AU]
 ======================================================================
 ITERATION STEP  10
 CPU time [min]:  1038.663                   Wall time [min]:    31.631
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  1140.541                   Wall time [min]:    34.473
 
 Fitting and assembly step of exchange...
 CPU time [min]:  1147.272                   Wall time [min]:    34.930
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  1152.061                   Wall time [min]:    35.067
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  10 IS   -7706.5942747100962151 [AU]
 ======================================================================
 ITERATION STEP  11
 CPU time [min]:  1152.444                   Wall time [min]:    35.081
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  1258.009                   Wall time [min]:    38.041
 
 Fitting and assembly step of exchange...
 CPU time [min]:  1264.632                   Wall time [min]:    38.495
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  1267.306                   Wall time [min]:    38.569
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  11 IS   -7706.6303089680332050 [AU]
 ======================================================================
 ITERATION STEP  12
 CPU time [min]:  1267.669                   Wall time [min]:    38.583
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  1369.241                   Wall time [min]:    41.415
 
 Fitting and assembly step of exchange...
 CPU time [min]:  1376.032                   Wall time [min]:    41.870
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  1380.774                   Wall time [min]:    42.009
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  12 IS   -7706.6528827931579144 [AU]
 ======================================================================
 ITERATION STEP  13
 CPU time [min]:  1381.152                   Wall time [min]:    42.024
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  1488.602                   Wall time [min]:    45.056
 
 Fitting and assembly step of exchange...
 CPU time [min]:  1495.492                   Wall time [min]:    45.518
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  1498.133                   Wall time [min]:    45.591
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  13 IS   -7706.6670185003567894 [AU]
 ======================================================================
 ITERATION STEP  14
 CPU time [min]:  1498.513                   Wall time [min]:    45.605
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  1598.297                   Wall time [min]:    48.386
 
 Fitting and assembly step of exchange...
 CPU time [min]:  1605.017                   Wall time [min]:    48.844
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  1608.507                   Wall time [min]:    48.943
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  14 IS   -7706.6758948564856837 [AU]
 ======================================================================
 ITERATION STEP  15
 CPU time [min]:  1608.925                   Wall time [min]:    48.958
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  1708.763                   Wall time [min]:    51.740
 
 Fitting and assembly step of exchange...
 CPU time [min]:  1715.457                   Wall time [min]:    52.201
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  1718.401                   Wall time [min]:    52.284
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  15 IS   -7706.6814015866038972 [AU]
 ======================================================================
 ITERATION STEP  16
 CPU time [min]:  1718.792                   Wall time [min]:    52.299
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  1831.032                   Wall time [min]:    55.490
 
 Fitting and assembly step of exchange...
 CPU time [min]:  1837.733                   Wall time [min]:    55.948
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  1840.483                   Wall time [min]:    56.025
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  16 IS   -7706.6848609595181188 [AU]
 ======================================================================
 ITERATION STEP  17
 CPU time [min]:  1840.866                   Wall time [min]:    56.038
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  1947.367                   Wall time [min]:    59.027
 
 Fitting and assembly step of exchange...
 CPU time [min]:  1954.138                   Wall time [min]:    59.490
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  1956.836                   Wall time [min]:    59.565
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  17 IS   -7706.6870885741336679 [AU]
 ======================================================================
 ITERATION STEP  18
 CPU time [min]:  1957.247                   Wall time [min]:    59.580
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  2060.209                   Wall time [min]:    62.457
 
 Fitting and assembly step of exchange...
 CPU time [min]:  2066.939                   Wall time [min]:    62.914
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  2070.526                   Wall time [min]:    63.016
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  18 IS   -7706.6885501942233532 [AU]
 ======================================================================
 ITERATION STEP  19
 CPU time [min]:  2070.922                   Wall time [min]:    63.030
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  2171.831                   Wall time [min]:    65.841
 
 Fitting and assembly step of exchange...
 CPU time [min]:  2178.603                   Wall time [min]:    66.300
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  2181.297                   Wall time [min]:    66.375
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  19 IS   -7706.6895131907585892 [AU]
 ======================================================================
 ITERATION STEP  20
 CPU time [min]:  2181.684                   Wall time [min]:    66.389
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  2284.608                   Wall time [min]:    69.271
 
 Fitting and assembly step of exchange...
 CPU time [min]:  2291.496                   Wall time [min]:    69.733
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  2294.171                   Wall time [min]:    69.807
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  20 IS   -7706.6901438402455824 [AU]
 ======================================================================
 ITERATION STEP  21
 CPU time [min]:  2294.621                   Wall time [min]:    69.824
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  2395.474                   Wall time [min]:    72.635
 
 Fitting and assembly step of exchange...
 CPU time [min]:  2402.175                   Wall time [min]:    73.095
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  2404.877                   Wall time [min]:    73.171
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  21 IS   -7706.6905646986815555 [AU]
 ======================================================================
 ITERATION STEP  22
 CPU time [min]:  2405.264                   Wall time [min]:    73.184
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  2505.207                   Wall time [min]:    75.967
 
 Fitting and assembly step of exchange...
 CPU time [min]:  2511.791                   Wall time [min]:    76.417
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  2514.441                   Wall time [min]:    76.491
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  22 IS   -7706.6908460569175077 [AU]
 ======================================================================
 ITERATION STEP  23
 CPU time [min]:  2514.875                   Wall time [min]:    76.507
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  2622.804                   Wall time [min]:    79.545
 
 Fitting and assembly step of exchange...
 CPU time [min]:  2629.423                   Wall time [min]:    79.999
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  2633.845                   Wall time [min]:    80.129
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  23 IS   -7706.6910290076666570 [AU]
 ======================================================================
 ITERATION STEP  24
 CPU time [min]:  2634.225                   Wall time [min]:    80.143
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  2741.948                   Wall time [min]:    83.171
 
 Fitting and assembly step of exchange...
 CPU time [min]:  2748.703                   Wall time [min]:    83.625
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  2752.939                   Wall time [min]:    83.746
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  24 IS   -7706.6911507724071271 [AU]
 ======================================================================
 ITERATION STEP  25
 CPU time [min]:  2753.368                   Wall time [min]:    83.762
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  2856.171                   Wall time [min]:    86.638
 
 Fitting and assembly step of exchange...
 CPU time [min]:  2862.981                   Wall time [min]:    87.097
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  2865.780                   Wall time [min]:    87.176
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  25 IS   -7706.6912337586181820 [AU]
 ======================================================================
 ITERATION STEP  26
 CPU time [min]:  2866.173                   Wall time [min]:    87.190
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  2967.678                   Wall time [min]:    90.024
 
 Fitting and assembly step of exchange...
 CPU time [min]:  2974.364                   Wall time [min]:    90.479
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  2977.103                   Wall time [min]:    90.556
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  26 IS   -7706.6912927015509922 [AU]
 ======================================================================
 ITERATION STEP  27
 CPU time [min]:  2977.506                   Wall time [min]:    90.571
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  3078.415                   Wall time [min]:    93.389
 
 Fitting and assembly step of exchange...
 CPU time [min]:  3085.032                   Wall time [min]:    93.847
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  3089.243                   Wall time [min]:    93.967
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  27 IS   -7706.6913390798363253 [AU]
 ======================================================================
 ITERATION STEP  28
 CPU time [min]:  3089.629                   Wall time [min]:    93.982
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  3193.938                   Wall time [min]:    96.897
 
 Fitting and assembly step of exchange...
 CPU time [min]:  3200.565                   Wall time [min]:    97.351
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  3205.341                   Wall time [min]:    97.492
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  28 IS   -7706.6913720201227989 [AU]
 ======================================================================
 ITERATION STEP  29
 CPU time [min]:  3205.741                   Wall time [min]:    97.507
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  3311.283                   Wall time [min]:   100.471
 
 Fitting and assembly step of exchange...
 CPU time [min]:  3317.882                   Wall time [min]:   100.928
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  3321.953                   Wall time [min]:   101.045
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  29 IS   -7706.6913960518868407 [AU]
 ======================================================================
 ITERATION STEP  30
 CPU time [min]:  3322.397                   Wall time [min]:   101.060
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  3432.427                   Wall time [min]:   104.185
 
 Fitting and assembly step of exchange...
 CPU time [min]:  3438.963                   Wall time [min]:   104.639
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  3441.678                   Wall time [min]:   104.715
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  30 IS   -7706.6914126478150138 [AU]
 ======================================================================
 ITERATION STEP  31
 CPU time [min]:  3442.069                   Wall time [min]:   104.730
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  3543.878                   Wall time [min]:   107.569
 
 Fitting and assembly step of exchange...
 CPU time [min]:  3550.506                   Wall time [min]:   108.030
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  3554.824                   Wall time [min]:   108.153
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  31 IS   -7706.6914244863328349 [AU]
 ======================================================================
 ITERATION STEP  32
 CPU time [min]:  3555.195                   Wall time [min]:   108.167
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  3658.237                   Wall time [min]:   111.054
 
 Fitting and assembly step of exchange...
 CPU time [min]:  3664.894                   Wall time [min]:   111.508
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  3667.617                   Wall time [min]:   111.584
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  32 IS   -7706.6914332584965450 [AU]
 ======================================================================
 ITERATION STEP  33
 CPU time [min]:  3668.020                   Wall time [min]:   111.599
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  3768.584                   Wall time [min]:   114.407
 
 Fitting and assembly step of exchange...
 CPU time [min]:  3775.239                   Wall time [min]:   114.865
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  3778.009                   Wall time [min]:   114.943
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  33 IS   -7706.6914394491650455 [AU]
 ======================================================================
 ITERATION STEP  34
 CPU time [min]:  3778.494                   Wall time [min]:   114.960
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  3887.698                   Wall time [min]:   118.043
 
 Fitting and assembly step of exchange...
 CPU time [min]:  3894.378                   Wall time [min]:   118.495
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  3898.958                   Wall time [min]:   118.626
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  34 IS   -7706.6914439369938918 [AU]
 ======================================================================
 ITERATION STEP  35
 CPU time [min]:  3899.352                   Wall time [min]:   118.640
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  4013.300                   Wall time [min]:   121.889
 
 Fitting and assembly step of exchange...
 CPU time [min]:  4020.157                   Wall time [min]:   122.352
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  4024.353                   Wall time [min]:   122.472
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  35 IS   -7706.6914471632517234 [AU]
 ======================================================================
 ITERATION STEP  36
 CPU time [min]:  4024.751                   Wall time [min]:   122.487
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  4130.392                   Wall time [min]:   125.454
 
 Fitting and assembly step of exchange...
 CPU time [min]:  4137.075                   Wall time [min]:   125.907
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  4139.797                   Wall time [min]:   125.983
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  36 IS   -7706.6914494546545029 [AU]
 ======================================================================
 ITERATION STEP  37
 CPU time [min]:  4140.216                   Wall time [min]:   125.999
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  4247.940                   Wall time [min]:   129.027
 
 Fitting and assembly step of exchange...
 CPU time [min]:  4254.694                   Wall time [min]:   129.485
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  4257.393                   Wall time [min]:   129.561
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  37 IS   -7706.6914510544811492 [AU]
 ======================================================================
 ITERATION STEP  38
 CPU time [min]:  4257.855                   Wall time [min]:   129.578
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  4367.505                   Wall time [min]:   132.679
 
 Fitting and assembly step of exchange...
 CPU time [min]:  4374.254                   Wall time [min]:   133.142
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  4378.513                   Wall time [min]:   133.264
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  38 IS   -7706.6914521867656731 [AU]
 ======================================================================
 ITERATION STEP  39
 CPU time [min]:  4378.944                   Wall time [min]:   133.279
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  4486.490                   Wall time [min]:   136.304
 
 Fitting and assembly step of exchange...
 CPU time [min]:  4493.194                   Wall time [min]:   136.759
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  4495.871                   Wall time [min]:   136.834
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  39 IS   -7706.6914529512905574 [AU]
 ======================================================================
 ITERATION STEP  40
 CPU time [min]:  4496.307                   Wall time [min]:   136.850
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  4604.570                   Wall time [min]:   139.909
 
 Fitting and assembly step of exchange...
 CPU time [min]:  4611.247                   Wall time [min]:   140.362
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  4615.335                   Wall time [min]:   140.479
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  40 IS   -7706.6914534664720122 [AU]
 ======================================================================
 ITERATION STEP  41
 CPU time [min]:  4615.699                   Wall time [min]:   140.493
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  4718.429                   Wall time [min]:   143.368
 
 Fitting and assembly step of exchange...
 CPU time [min]:  4725.186                   Wall time [min]:   143.825
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  4727.879                   Wall time [min]:   143.900
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  41 IS   -7706.6914538259989058 [AU]
 ======================================================================
 ITERATION STEP  42
 CPU time [min]:  4728.266                   Wall time [min]:   143.914
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  4830.152                   Wall time [min]:   146.770
 
 Fitting and assembly step of exchange...
 CPU time [min]:  4836.962                   Wall time [min]:   147.227
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  4841.617                   Wall time [min]:   147.361
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  42 IS   -7706.6914540854013467 [AU]
 ======================================================================
 ITERATION STEP  43
 CPU time [min]:  4841.982                   Wall time [min]:   147.374
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  4941.716                   Wall time [min]:   150.157
 
 Fitting and assembly step of exchange...
 CPU time [min]:  4948.323                   Wall time [min]:   150.610
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  4953.379                   Wall time [min]:   150.759
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  43 IS   -7706.6914542859631183 [AU]
 ======================================================================
 ITERATION STEP  44
 CPU time [min]:  4953.772                   Wall time [min]:   150.774
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  5053.280                   Wall time [min]:   153.549
 
 Fitting and assembly step of exchange...
 CPU time [min]:  5060.025                   Wall time [min]:   154.005
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  5064.458                   Wall time [min]:   154.135
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  44 IS   -7706.6914544424835185 [AU]
 ======================================================================
 ITERATION STEP  45
 CPU time [min]:  5064.927                   Wall time [min]:   154.152
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  5168.097                   Wall time [min]:   157.042
 
 Fitting and assembly step of exchange...
 CPU time [min]:  5174.613                   Wall time [min]:   157.495
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  5179.182                   Wall time [min]:   157.630
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  45 IS   -7706.6914545614781673 [AU]
 ======================================================================
 ITERATION STEP  46
 CPU time [min]:  5179.652                   Wall time [min]:   157.646
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  5283.696                   Wall time [min]:   160.550
 
 Fitting and assembly step of exchange...
 CPU time [min]:  5290.285                   Wall time [min]:   161.002
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  5293.071                   Wall time [min]:   161.080
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  46 IS   -7706.6914546521147713 [AU]
 ======================================================================
 ITERATION STEP  47
 CPU time [min]:  5293.445                   Wall time [min]:   161.093
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  5401.206                   Wall time [min]:   164.122
 
 Fitting and assembly step of exchange...
 CPU time [min]:  5407.962                   Wall time [min]:   164.576
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  5413.706                   Wall time [min]:   164.745
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  47 IS   -7706.6914547211417812 [AU]
 ======================================================================
 ITERATION STEP  48
 CPU time [min]:  5414.103                   Wall time [min]:   164.760
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  5526.352                   Wall time [min]:   167.934
 
 Fitting and assembly step of exchange...
 CPU time [min]:  5533.116                   Wall time [min]:   168.384
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  5539.051                   Wall time [min]:   168.558
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  48 IS   -7706.6914547704873257 [AU]
 ======================================================================
 ITERATION STEP  49
 CPU time [min]:  5539.521                   Wall time [min]:   168.575
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  5640.039                   Wall time [min]:   171.389
 
 Fitting and assembly step of exchange...
 CPU time [min]:  5646.728                   Wall time [min]:   171.847
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  5651.200                   Wall time [min]:   171.979
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  49 IS   -7706.6914548093664052 [AU]
 ======================================================================
 ITERATION STEP  50
 CPU time [min]:  5651.653                   Wall time [min]:   171.995
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  5752.673                   Wall time [min]:   174.830
 
 Fitting and assembly step of exchange...
 CPU time [min]:  5759.367                   Wall time [min]:   175.285
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  5763.653                   Wall time [min]:   175.412
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  50 IS   -7706.6914548383574584 [AU]
 ======================================================================
 ITERATION STEP  51
 CPU time [min]:  5764.096                   Wall time [min]:   175.428
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  5864.784                   Wall time [min]:   178.245
 
 Fitting and assembly step of exchange...
 CPU time [min]:  5871.477                   Wall time [min]:   178.692
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  5875.828                   Wall time [min]:   178.820
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  51 IS   -7706.6914548600980197 [AU]
 ======================================================================
 ITERATION STEP  52
 CPU time [min]:  5876.238                   Wall time [min]:   178.835
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  5975.986                   Wall time [min]:   181.625
 
 Fitting and assembly step of exchange...
 CPU time [min]:  5982.696                   Wall time [min]:   182.075
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  5987.437                   Wall time [min]:   182.215
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  52 IS   -7706.6914548777167511 [AU]
 ======================================================================
 ITERATION STEP  53
 CPU time [min]:  5987.851                   Wall time [min]:   182.230
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  6093.762                   Wall time [min]:   185.215
 
 Fitting and assembly step of exchange...
 CPU time [min]:  6100.469                   Wall time [min]:   185.674
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  6104.483                   Wall time [min]:   185.788
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  53 IS   -7706.6914548908171128 [AU]
 ======================================================================
 ITERATION STEP  54
 CPU time [min]:  6104.883                   Wall time [min]:   185.802
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  6206.362                   Wall time [min]:   188.633
 
 Fitting and assembly step of exchange...
 CPU time [min]:  6213.188                   Wall time [min]:   189.095
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  6215.973                   Wall time [min]:   189.172
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  54 IS   -7706.6914549003522552 [AU]
 ======================================================================
 ITERATION STEP  55
 CPU time [min]:  6216.399                   Wall time [min]:   189.187
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  6319.027                   Wall time [min]:   192.053
 
 Fitting and assembly step of exchange...
 CPU time [min]:  6325.822                   Wall time [min]:   192.515
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  6330.732                   Wall time [min]:   192.660
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  55 IS   -7706.6914549076645926 [AU]
 ======================================================================
 ITERATION STEP  56
 CPU time [min]:  6331.213                   Wall time [min]:   192.677
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  6442.485                   Wall time [min]:   195.831
 
 Fitting and assembly step of exchange...
 CPU time [min]:  6449.132                   Wall time [min]:   196.293
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  6453.376                   Wall time [min]:   196.414
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  56 IS   -7706.6914549129614898 [AU]
 ======================================================================
 ITERATION STEP  57
 CPU time [min]:  6453.782                   Wall time [min]:   196.429
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  6561.922                   Wall time [min]:   199.475
 
 Fitting and assembly step of exchange...
 CPU time [min]:  6568.784                   Wall time [min]:   199.928
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  6572.916                   Wall time [min]:   200.046
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  57 IS   -7706.6914549167813675 [AU]
 ======================================================================
 ITERATION STEP  58
 CPU time [min]:  6573.376                   Wall time [min]:   200.063
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  6677.786                   Wall time [min]:   202.980
 
 Fitting and assembly step of exchange...
 CPU time [min]:  6684.559                   Wall time [min]:   203.444
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  6689.150                   Wall time [min]:   203.580
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  58 IS   -7706.6914549194807478 [AU]
 ======================================================================
 ITERATION STEP  59
 CPU time [min]:  6689.585                   Wall time [min]:   203.596
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  6803.008                   Wall time [min]:   206.799
 
 Fitting and assembly step of exchange...
 CPU time [min]:  6809.757                   Wall time [min]:   207.256
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  6814.046                   Wall time [min]:   207.379
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  59 IS   -7706.6914549215107400 [AU]
 ======================================================================
 ITERATION STEP  60
 CPU time [min]:  6814.456                   Wall time [min]:   207.394
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  6923.739                   Wall time [min]:   210.473
 
 Fitting and assembly step of exchange...
 CPU time [min]:  6930.460                   Wall time [min]:   210.931
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  6935.018                   Wall time [min]:   211.066
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  60 IS   -7706.6914549230205012 [AU]
 ======================================================================
 ITERATION STEP  61
 CPU time [min]:  6935.495                   Wall time [min]:   211.083
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  7042.902                   Wall time [min]:   214.107
 
 Fitting and assembly step of exchange...
 CPU time [min]:  7049.598                   Wall time [min]:   214.564
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  7052.313                   Wall time [min]:   214.640
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  61 IS   -7706.6914549241882924 [AU]
 ======================================================================
 ITERATION STEP  62
 CPU time [min]:  7052.726                   Wall time [min]:   214.654
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  7152.378                   Wall time [min]:   217.431
 
 Fitting and assembly step of exchange...
 CPU time [min]:  7159.121                   Wall time [min]:   217.890
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  7163.702                   Wall time [min]:   218.023
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  62 IS   -7706.6914549250723212 [AU]
 ======================================================================
 ITERATION STEP  63
 CPU time [min]:  7164.110                   Wall time [min]:   218.038
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  7264.433                   Wall time [min]:   220.849
 
 Fitting and assembly step of exchange...
 CPU time [min]:  7271.095                   Wall time [min]:   221.304
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  7273.801                   Wall time [min]:   221.379
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  63 IS   -7706.6914549256835016 [AU]
 ======================================================================
 ITERATION STEP  64
 CPU time [min]:  7274.213                   Wall time [min]:   221.394
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  7376.598                   Wall time [min]:   224.267
 
 Fitting and assembly step of exchange...
 CPU time [min]:  7383.295                   Wall time [min]:   224.727
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  7387.533                   Wall time [min]:   224.848
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  64 IS   -7706.6914549261673528 [AU]
 ======================================================================
 ITERATION STEP  65
 CPU time [min]:  7388.031                   Wall time [min]:   224.866
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  7499.202                   Wall time [min]:   228.010
 
 Fitting and assembly step of exchange...
 CPU time [min]:  7505.994                   Wall time [min]:   228.478
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  7510.158                   Wall time [min]:   228.597
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  65 IS   -7706.6914549265275127 [AU]
 ======================================================================
 ITERATION STEP  66
 CPU time [min]:  7510.541                   Wall time [min]:   228.612
 
 Constructing Fock-matrix...
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 190.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  7615.251                   Wall time [min]:   231.552
 
 Fitting and assembly step of exchange...
 CPU time [min]:  7621.856                   Wall time [min]:   232.008
 
 Second step of Coulomb...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:  7624.524                   Wall time [min]:   232.082
 
 ALPHA OCC: 190
 BETA  OCC: 190
 ***HARTREE-FOCK ENERGY IN STEP  66 IS   -7706.6914549268294650 [AU]
 ======================================================================
 
 SUCCESS...
 THE SCF ITERATION HAS CONVERGED!
 
                   A   
 FINAL ALPHA OCC: 190
 FINAL BETA  OCC: 190
 
 ***FINAL HARTREE-FOCK ENERGY:  -7706.6914549268294650 [AU]
 
 RETURNING FROM SCF ALGORITHM
 ======================================================================

 ************************ 2019-09-09 15:49:59 *************************
 Executing integ...

 Allocation of 100.0 Gbytes of memory...
 
 
 Basis set information:
 
 Maximum angular momentum: i
 Maximum number of contracted Gaussians:   18
 Maximum number of primitive Gaussians:    21
 Spherical harmonic GTOs are used.
 
 
 Conventional basis set:
 
    1  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
    2  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
    3  S  def2-svpd [ 11s 8p 2d | 5s 4p 2d ]
    4  S  def2-svpd [ 11s 8p 2d | 5s 4p 2d ]
    5  Fe def2-svpd [ 14s 10p 5d 1f | 5s 4p 2d 1f ]
    6  Fe def2-svpd [ 14s 10p 5d 1f | 5s 4p 2d 1f ]
    7  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
    8  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
    9  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   10  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   11  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   12  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   13  O  def2-svpd [ 8s 5p 2d | 4s 3p 2d ]
   14  O  def2-svpd [ 8s 5p 2d | 4s 3p 2d ]
   15  O  def2-svpd [ 8s 5p 2d | 4s 3p 2d ]
   16  O  def2-svpd [ 8s 5p 2d | 4s 3p 2d ]
   17  O  def2-svpd [ 8s 5p 2d | 4s 3p 2d ]
   18  O  def2-svpd [ 8s 5p 2d | 4s 3p 2d ]
   19  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   20  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   21  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   22  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   23  H  def2-svpd [ 4s 2p | 2s 2p ]
   24  H  def2-svpd [ 4s 2p | 2s 2p ]
   25  H  def2-svpd [ 4s 2p | 2s 2p ]
   26  H  def2-svpd [ 4s 2p | 2s 2p ]
   27  Ge def2-svpd [ 15s 10p 7d | 6s 4p 4d ]
   28  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   29  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   30  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   31  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   32  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   33  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   34  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   35  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   36  H  def2-svpd [ 4s 2p | 2s 2p ]
   37  H  def2-svpd [ 4s 2p | 2s 2p ]
   38  H  def2-svpd [ 4s 2p | 2s 2p ]
   39  H  def2-svpd [ 4s 2p | 2s 2p ]
   40  H  def2-svpd [ 4s 2p | 2s 2p ]
   41  H  def2-svpd [ 4s 2p | 2s 2p ]
   42  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   43  S  def2-svpd [ 11s 8p 2d | 5s 4p 2d ]
   44  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   45  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   46  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   47  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   48  S  def2-svpd [ 11s 8p 2d | 5s 4p 2d ]
   49  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   50  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   51  C  def2-svpd [ 8s 4p 2d | 4s 2p 2d ]
   52  H  def2-svpd [ 4s 2p | 2s 2p ]
   53  H  def2-svpd [ 4s 2p | 2s 2p ]
   54  H  def2-svpd [ 4s 2p | 2s 2p ]
   55  H  def2-svpd [ 4s 2p | 2s 2p ]
   56  H  def2-svpd [ 4s 2p | 2s 2p ]
   57  H  def2-svpd [ 4s 2p | 2s 2p ]
 
 Total number of basis functions:   1040
 
 
 Fitting basis set for the SCF calculation:
 
    1  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
    2  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
    3  S  def2-qzvppd-ri-jk [ 17s 13p 11d 4f 1g | 14s 12p 10d 4f 1g ]
    4  S  def2-qzvppd-ri-jk [ 17s 13p 11d 4f 1g | 14s 12p 10d 4f 1g ]
    5  Fe def2-qzvppd-ri-jk [ 20s 15p 13d 10f 7g 3h 1i | 17s 14p 12d 9f 5g 3h 1i
  ]
    6  Fe def2-qzvppd-ri-jk [ 20s 15p 13d 10f 7g 3h 1i | 17s 14p 12d 9f 5g 3h 1i
  ]
    7  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
    8  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
    9  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   10  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   11  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   12  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   13  O  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 5d 2f 1g ]
   14  O  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 5d 2f 1g ]
   15  O  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 5d 2f 1g ]
   16  O  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 5d 2f 1g ]
   17  O  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 5d 2f 1g ]
   18  O  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 5d 2f 1g ]
   19  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   20  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   21  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   22  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   23  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   24  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   25  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   26  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   27  Ge def2-qzvppd-ri-jk [ 21s 15p 14d 10f 7g 3h | 18s 14p 13d 9f 6g 3h ]
   28  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   29  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   30  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   31  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   32  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   33  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   34  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   35  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   36  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   37  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   38  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   39  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   40  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   41  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   42  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   43  S  def2-qzvppd-ri-jk [ 17s 13p 11d 4f 1g | 14s 12p 10d 4f 1g ]
   44  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   45  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   46  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   47  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   48  S  def2-qzvppd-ri-jk [ 17s 13p 11d 4f 1g | 14s 12p 10d 4f 1g ]
   49  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   50  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   51  C  def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 6d 1f 1g ]
   52  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   53  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   54  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   55  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   56  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
   57  H  def2-qzvppd [ 7s 4p 2d 1f | 4s 4p 2d 1f ]
 
 Total number of basis functions:   4765
 
 
 Fitting basis set for the correlation calculation:
 
    1  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
    2  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
    3  S  def2-svpd-ri [ 11s 8p 8d 4f | 9s 6p 6d 3f ]
    4  S  def2-svpd-ri [ 11s 8p 8d 4f | 9s 6p 6d 3f ]
    5  Fe def2-svpd-ri [ 10s 10p 7d 4f 3g 2h | 10s 10p 7d 4f 3g 2h ]
    6  Fe def2-svpd-ri [ 10s 10p 7d 4f 3g 2h | 10s 10p 7d 4f 3g 2h ]
    7  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
    8  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
    9  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   10  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   11  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   12  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   13  O  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   14  O  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   15  O  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   16  O  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   17  O  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   18  O  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   19  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   20  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   21  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   22  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   23  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   24  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   25  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   26  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   27  Ge def2-svpd-ri [ 11s 10p 9d 7f 4g | 11s 10p 8d 5f 3g ]
   28  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   29  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   30  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   31  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   32  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   33  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   34  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   35  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   36  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   37  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   38  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   39  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   40  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   41  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   42  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   43  S  def2-svpd-ri [ 11s 8p 8d 4f | 9s 6p 6d 3f ]
   44  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   45  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   46  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   47  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   48  S  def2-svpd-ri [ 11s 8p 8d 4f | 9s 6p 6d 3f ]
   49  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   50  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   51  C  def2-svpd-ri [ 9s 7p 6d 4f | 7s 6p 5d 2f ]
   52  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   53  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   54  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   55  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   56  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
   57  H  def2-svpd-ri [ 5s 4p 3d | 4s 3p 2d ]
 
 Total number of basis functions:   3303
 
 
 Calculation of overlap integrals...
 CPU time [min]:     0.042                   Wall time [min]:     0.023
 Calculation of kinetic energy integrals...
 CPU time [min]:     0.057                   Wall time [min]:     0.023
 Calculation of dipole moment integrals...
 CPU time [min]:     0.096                   Wall time [min]:     0.024
 Calculation of second moment integrals...
 CPU time [min]:     0.133                   Wall time [min]:     0.025
 Calculation of third moment integrals...
 CPU time [min]:     0.205                   Wall time [min]:     0.027
 Calculation of linear momentum integrals...
 CPU time [min]:     0.224                   Wall time [min]:     0.028
 Calculation of angular momentum integrals...
 CPU time [min]:     0.243                   Wall time [min]:     0.028
 Calculation of nuclear attraction integrals...
 CPU time [min]:     0.271                   Wall time [min]:     0.029
 
 Calculation of prescreening integrals...
 CPU time [min]:     3.111                   Wall time [min]:     0.145
 
 Calculation of two-center Coulomb integrals...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  78% done.
  89% done.
 100% done.
 CPU time [min]:     3.196                   Wall time [min]:     0.148
 
 Cholesky decomposition of the inverse of the two-center matrix...
 CPU time [min]:     3.474                   Wall time [min]:     0.158
 
 Calculation of three-center Coulomb integrals...
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  79% done.
  91% done.
 100% done.
 CPU time [min]:   245.878                   Wall time [min]:     7.235

 ************************ 2019-09-09 15:57:13 *************************
 Executing drpa...

 Three-index integral transformation
 
 Allocation of 100.0 Gbytes of memory...
 
 Calculating (ai|P) and (ij|P) integrals...
 Number of integral batches:    1
 Occupied indices per batch:  104
 
 Transforming integrals of batch 1...
 CPU time [min]:     5.847                   Wall time [min]:     3.271

 ************************ 2019-09-09 16:00:30 *************************
 Executing cis...

 Allocation of 100.0 Gbytes of memory...
 
 Read MO coeff. matrix and orbital energies...
 
 Calculating (ab|P) integrals...
 CPU time [min]:   512.546                   Wall time [min]:    16.634
 
 Construct NAFs for the CIS/TDDFT iteration and the density calculation!
 Threshold for NAFs:  0.1000000
 
 Incore algorithm!
 Retrieve a J_ai^Q fitted MO integral list...
 Retrieve a J_ij^Q fitted MO integral list in upper triangle form...
 Retrieve a J_ab^Q fitted MO integral list in upper triangle form...
 CPU time [min]:   512.657                   Wall time [min]:    16.862
 
 Calculate the AB contribution to the matrix W^PQ...
 Calculate the IA contribution to the matrix W^PQ...
 Calculate the IJ contribution to the matrix W^PQ...
 CPU time [min]:   519.010                   Wall time [min]:    17.170
 
 Number of natural auxiliary functions:    698   (  21.1 %)
 Transform integrals to the NAF basis...
 CPU time [min]:   522.681                   Wall time [min]:    17.364
 
 Unpack the upper triangle lists...
 
 Generate singlet trial vectors...
 
 Starting DF-CIS iteration
 Incore algorithm
 Singlet excited states
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration  1         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.514312157         0.1771428             0.0669969
 for root  2       -7706.512254283         0.1792006             0.1607920
 for root  3       -7706.506653777         0.1848011             0.1217830
 for root  4       -7706.501784988         0.1896699             0.0746935
 for root  5       -7706.481867670         0.2095873             0.0388055
 for root  6       -7706.473000107         0.2184548             0.0803777
 for root  7       -7706.471860944         0.2195940             0.0930118
 for root  8       -7706.460155688         0.2312992             0.0224925
 for root  9       -7706.451497600         0.2399573             0.0376160
 for root 10       -7706.446705749         0.2447492             0.0977039
 for root 11       -7706.442216497         0.2492384             0.0416864
 for root 12       -7706.435146071         0.2563089             0.0191638
 for root 13       -7706.432220727         0.2592342             0.0437916
 for root 14       -7706.428575935         0.2628790             0.0260311
 for root 15       -7706.428463418         0.2629915             0.0255348
 for root 16       -7706.418533617         0.2729213             0.0172905
 for root 17       -7706.412817654         0.2786373             0.0181125
 for root 18       -7706.410740122         0.2807148             0.0172785
 for root 19       -7706.397817802         0.2936371             0.0320750
 ============================================================================
  0/19 states have converged.
 
 CPU time [min]:   527.406                   Wall time [min]:    17.684
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration  2         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.548592522        -0.0342804             0.0440555
 for root  2       -7706.543037862        -0.0307836             0.0728699
 for root  3       -7706.539283889        -0.0326301             0.0581056
 for root  4       -7706.536606222        -0.0348212             0.0521665
 for root  5       -7706.509092794        -0.0272251             0.0592964
 for root  6       -7706.504710460        -0.0317104             0.0626240
 for root  7       -7706.498713730        -0.0268528             0.0617288
 for root  8       -7706.494127861        -0.0339722             0.0664805
 for root  9       -7706.492718787        -0.0412212             0.0600293
 for root 10       -7706.482515379        -0.0358096             0.0608840
 for root 11       -7706.471634203        -0.0294177             0.0193314
 for root 12       -7706.464309686        -0.0291636             0.0334991
 for root 13       -7706.460085034        -0.0278643             0.0226766
 for root 14       -7706.447741288        -0.0191654             0.0263096
 for root 15       -7706.443860620        -0.0153972             0.0541955
 for root 16       -7706.442593590        -0.0240600             0.0162453
 for root 17       -7706.433512276        -0.0206946             0.0093275
 for root 18       -7706.425718978        -0.0149789             0.0184058
 for root 19       -7706.424759615        -0.0269418             0.0258562
 ============================================================================
  0/19 states have converged.
 
 CPU time [min]:   532.333                   Wall time [min]:    17.893
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration  3         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.555445405        -0.0068529             0.0233756
 for root  2       -7706.552486163        -0.0094483             0.0388603
 for root  3       -7706.544357050        -0.0050732             0.0180368
 for root  4       -7706.541211395        -0.0046052             0.0166265
 for root  5       -7706.533959164        -0.0248664             0.0508895
 for root  6       -7706.520412033        -0.0157016             0.0280272
 for root  7       -7706.517262526        -0.0185488             0.0577465
 for root  8       -7706.511747179        -0.0176193             0.0184733
 for root  9       -7706.507364060        -0.0146453             0.0406293
 for root 10       -7706.493169210        -0.0106538             0.0341793
 for root 11       -7706.491046657        -0.0194125             0.0549531
 for root 12       -7706.490221843        -0.0259122             0.1062001
 for root 13       -7706.474239647        -0.0141546             0.0075955
 for root 14       -7706.470365309        -0.0226240             0.0412265
 for root 15       -7706.463463985        -0.0196034             0.0180868
 for root 16       -7706.459783763        -0.0171902             0.0183418
 for root 17       -7706.450837082        -0.0173248             0.0777600
 for root 18       -7706.449185490        -0.0234665             0.0363766
 for root 19       -7706.446243309        -0.0214837             0.0126763
 ============================================================================
  0/19 states have converged.
 
 CPU time [min]:   537.304                   Wall time [min]:    18.107
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration  4         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.557023369        -0.0015780             0.0161571
 for root  2       -7706.556314590        -0.0038284             0.0329458
 for root  3       -7706.545180830        -0.0008238             0.0086317
 for root  4       -7706.541935747        -0.0007244             0.0069661
 for root  5       -7706.538987511        -0.0050283             0.0250002
 for root  6       -7706.523472743        -0.0030607             0.0243755
 for root  7       -7706.523368348        -0.0061058             0.0225364
 for root  8       -7706.515012128        -0.0032649             0.0574441
 for root  9       -7706.513539830        -0.0061758             0.0109453
 for root 10       -7706.512464344        -0.0192951             0.0162896
 for root 11       -7706.511566725        -0.0205201             0.0265151
 for root 12       -7706.493210880        -0.0029890             0.0078102
 for root 13       -7706.474629152        -0.0003895             0.0057740
 for root 14       -7706.472412308        -0.0020470             0.0111811
 for root 15       -7706.466523945        -0.0030600             0.0225720
 for root 16       -7706.463384740        -0.0036010             0.0446599
 for root 17       -7706.463081939        -0.0122449             0.0121159
 for root 18       -7706.455237336        -0.0060518             0.0255920
 for root 19       -7706.448141630        -0.0018983             0.0168917
 ============================================================================
  0/19 states have converged.
 
 CPU time [min]:   542.041                   Wall time [min]:    18.311
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration  5         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.569394019        -0.0123707             0.1119605
 for root  2       -7706.557784527        -0.0014699             0.0223982
 for root  3       -7706.545411021        -0.0002302             0.0134697
 for root  4       -7706.542178700        -0.0002430             0.0172605
 for root  5       -7706.540203064        -0.0012156             0.0289968
 for root  6       -7706.537567810        -0.0140951             0.1019963
 for root  7       -7706.531547266        -0.0081789             0.0983077
 for root  8       -7706.530971459        -0.0159593             0.1111419
 for root  9       -7706.513977282        -0.0004375             0.0074752
 for root 10       -7706.513594572        -0.0011302             0.0163956
 for root 11       -7706.512989153        -0.0014224             0.0120955
 for root 12       -7706.509508594        -0.0162977             0.1090700
 for root 13       -7706.502572535        -0.0279434             0.1474989
 for root 14       -7706.498705796        -0.0262935             0.1729515
 for root 15       -7706.493332961        -0.0268090             0.0055967
 for root 16       -7706.474747854        -0.0113631             0.0039686
 for root 17       -7706.472814480        -0.0097325             0.0074966
 for root 18       -7706.471539679        -0.0163023             0.0267178
 for root 19       -7706.463950709        -0.0158091             0.0097078
 ============================================================================
  0/19 states have converged.
 
 CPU time [min]:   546.842                   Wall time [min]:    18.521
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration  6         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.612851651        -0.0434576             0.0892832
 for root  2       -7706.605181555        -0.0473970             0.1124128
 for root  3       -7706.596883727        -0.0514727             0.1308682
 for root  4       -7706.556544240        -0.0143655             0.0142086
 for root  5       -7706.551045524        -0.0108425             0.0321139
 for root  6       -7706.545227584        -0.0076598             0.0053123
 for root  7       -7706.542035493        -0.0104882             0.0066929
 for root  8       -7706.540172758        -0.0092013             0.0069175
 for root  9       -7706.522467331        -0.0084900             0.0188507
 for root 10       -7706.521245859        -0.0076513             0.0293828
 for root 11       -7706.515894745        -0.0029056             0.0339864
 for root 12       -7706.513977688        -0.0000004             0.0075005
 for root 13       -7706.513563532        -0.0109910             0.0145474
 for root 14       -7706.512946980        -0.0142412             0.0053308
 for root 15       -7706.493341552        -0.0000086             0.0046721
 for root 16       -7706.474749302        -0.0000014             0.0037166
 for root 17       -7706.472937350        -0.0001229             0.0104039
 for root 18       -7706.471612034        -0.0000724             0.0251004
 for root 19       -7706.464351332        -0.0004006             0.0328848
 ============================================================================
  0/19 states have converged.
 
 CPU time [min]:   548.586                   Wall time [min]:    18.603
 
 ============================================================================
 !!! RESTART !!!
 The number of the trial vectors are greather than
 the MAXDIM of the subspace Hamiltonian!
 ============================================================================
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration  7         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.612851651         0.0000000             0.0892832
 for root  2       -7706.605181555        -0.0000000             0.1124128
 for root  3       -7706.596883727         0.0000000             0.1308682
 for root  4       -7706.556544240         0.0000000             0.0142086
 for root  5       -7706.551045524        -0.0000000             0.0321139
 for root  6       -7706.545227584        -0.0000000             0.0053123
 for root  7       -7706.542035493         0.0000000             0.0066929
 for root  8       -7706.540172758         0.0000000             0.0069175
 for root  9       -7706.522467331         0.0000000             0.0188507
 for root 10       -7706.521245859        -0.0000000             0.0293828
 for root 11       -7706.515894745         0.0000000             0.0339864
 for root 12       -7706.513977688        -0.0000000             0.0075005
 for root 13       -7706.513563532        -0.0000000             0.0145474
 for root 14       -7706.512946980         0.0000000             0.0053308
 for root 15       -7706.493341552        -0.0000000             0.0046721
 for root 16       -7706.474749302        -0.0000000             0.0037166
 for root 17       -7706.472937350        -0.0000000             0.0104039
 for root 18       -7706.471612034        -0.0000000             0.0251004
 for root 19       -7706.464351332         0.0000000             0.0328848
 ============================================================================
  0/19 states have converged.
 
 CPU time [min]:   553.393                   Wall time [min]:    18.856
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration  8         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.623807781        -0.0109561             0.0632831
 for root  2       -7706.623262338        -0.0180808             0.0541772
 for root  3       -7706.619676703        -0.0227930             0.0468910
 for root  4       -7706.556760579        -0.0002163             0.0053182
 for root  5       -7706.552030937        -0.0009854             0.0155943
 for root  6       -7706.545253622        -0.0000260             0.0025311
 for root  7       -7706.542152632        -0.0001171             0.0070635
 for root  8       -7706.540245517        -0.0000728             0.0037942
 for root  9       -7706.523061973        -0.0005946             0.0119904
 for root 10       -7706.522510820        -0.0012650             0.0211916
 for root 11       -7706.517384753        -0.0014900             0.0199182
 for root 12       -7706.514044304        -0.0000666             0.0025679
 for root 13       -7706.514000876        -0.0004373             0.0163587
 for root 14       -7706.512999107        -0.0000521             0.0027567
 for root 15       -7706.493377939        -0.0000364             0.0034758
 for root 16       -7706.474779693        -0.0000304             0.0022416
 for root 17       -7706.473310756        -0.0003734             0.0147524
 for root 18       -7706.472893121        -0.0012811             0.0142439
 for root 19       -7706.466430154        -0.0020788             0.0240695
 ============================================================================
  0/19 states have converged.
 
 CPU time [min]:   558.120                   Wall time [min]:    19.062
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration  9         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.630967807        -0.0071600             0.0272226
 for root  2       -7706.627919393        -0.0046571             0.0267539
 for root  3       -7706.624042429        -0.0043657             0.0259780
 for root  4       -7706.566233281        -0.0094727             0.1442310
 for root  5       -7706.556811465        -0.0047805             0.0029555
 for root  6       -7706.553133510        -0.0078799             0.0385866
 for root  7       -7706.545303438        -0.0031508             0.0066283
 for root  8       -7706.541693893        -0.0014484             0.0190867
 for root  9       -7706.540247568        -0.0171856             0.0098429
 for root 10       -7706.532155357        -0.0096445             0.1076262
 for root 11       -7706.529134727        -0.0117500             0.1209023
 for root 12       -7706.523478787        -0.0094345             0.0381564
 for root 13       -7706.522170786        -0.0081699             0.0331202
 for root 14       -7706.517618063        -0.0046190             0.0490288
 for root 15       -7706.514054059        -0.0206761             0.0026693
 for root 16       -7706.513041410        -0.0382617             0.0075725
 for root 17       -7706.510980538        -0.0376698             0.0612325
 for root 18       -7706.501590170        -0.0286970             0.1312693
 for root 19       -7706.495539221        -0.0291091             0.1355576
 ============================================================================
  0/19 states have converged.
 
 CPU time [min]:   562.687                   Wall time [min]:    19.259
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration 10         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.633382498        -0.0024147             0.0219094
 for root  2       -7706.629485696        -0.0015663             0.0186914
 for root  3       -7706.625257042        -0.0012146             0.0120800
 for root  4       -7706.613493249        -0.0472600             0.0858286
 for root  5       -7706.598464296        -0.0416528             0.0969163
 for root  6       -7706.557100744        -0.0039672             0.0220577
 for root  7       -7706.556785477        -0.0114820             0.0088626
 for root  8       -7706.547307574        -0.0056137             0.0315353
 for root  9       -7706.545124913        -0.0048773             0.0126101
 for root 10       -7706.542737777        -0.0105824             0.0569335
 for root 11       -7706.542040563        -0.0129058             0.0159677
 for root 12       -7706.540639782        -0.0171610             0.0209043
 for root 13       -7706.537285162        -0.0151144             0.0550236
 for root 14       -7706.525510368        -0.0078923             0.0623764
 for root 15       -7706.522733545        -0.0086795             0.0202946
 for root 16       -7706.516586134        -0.0035447             0.0498634
 for root 17       -7706.514063122        -0.0030826             0.0011551
 for root 18       -7706.513337251        -0.0117471             0.0123260
 for root 19       -7706.513005454        -0.0174662             0.0017050
 ============================================================================
  0/19 states have converged.
 
 CPU time [min]:   567.593                   Wall time [min]:    19.471
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration 11         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.635582046        -0.0021995             0.0227693
 for root  2       -7706.630009812        -0.0005241             0.0093514
 for root  3       -7706.627659457        -0.0024024             0.0297940
 for root  4       -7706.624924325        -0.0114311             0.0127273
 for root  5       -7706.618835935        -0.0203716             0.0371848
 for root  6       -7706.558093214        -0.0009925             0.0105328
 for root  7       -7706.556841719        -0.0000562             0.0038386
 for root  8       -7706.553986911        -0.0066793             0.0444115
 for root  9       -7706.549500574        -0.0043757             0.0204106
 for root 10       -7706.546378936        -0.0036412             0.0375695
 for root 11       -7706.545311351        -0.0032708             0.0126737
 for root 12       -7706.542812793        -0.0021730             0.0240625
 for root 13       -7706.541461911        -0.0041767             0.0170473
 for root 14       -7706.539720130        -0.0142098             0.0242661
 for root 15       -7706.538631946        -0.0158984             0.0669379
 for root 16       -7706.522332600        -0.0057465             0.0137919
 for root 17       -7706.520581419        -0.0065183             0.0122258
 for root 18       -7706.514975117        -0.0016379             0.0109288
 for root 19       -7706.514064460        -0.0010590             0.0005366
 ============================================================================
  0/19 states have converged.
 
 CPU time [min]:   572.609                   Wall time [min]:    19.697
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration 12         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.636538439        -0.0009564             0.0081030
 for root  2       -7706.630138525        -0.0001287             0.0033798
 for root  3       -7706.628974433        -0.0013150             0.0085600
 for root  4       -7706.625090055        -0.0001657             0.0026027
 for root  5       -7706.621000239        -0.0021643             0.0206811
 for root  6       -7706.558224239        -0.0001310             0.0074116
 for root  7       -7706.556881397        -0.0000397             0.0060696
 for root  8       -7706.555134937        -0.0011480             0.0401710
 for root  9       -7706.549648032        -0.0001475             0.0184122
 for root 10       -7706.549335992        -0.0029571             0.0207307
 for root 11       -7706.545455989        -0.0001446             0.0075234
 for root 12       -7706.545178333        -0.0023655             0.0330056
 for root 13       -7706.543498134        -0.0020362             0.0142128
 for root 14       -7706.541720191        -0.0020001             0.0040875
 for root 15       -7706.539799590        -0.0011676             0.0062963
 for root 16       -7706.522492517        -0.0001599             0.0081375
 for root 17       -7706.520798903        -0.0002175             0.0055500
 for root 18       -7706.515133407        -0.0001583             0.0067931
 for root 19       -7706.514064565        -0.0000001             0.0005180
 ============================================================================
  0/19 states have converged.
 
 CPU time [min]:   574.295                   Wall time [min]:    19.775
 
 ============================================================================
 !!! RESTART !!!
 The number of the trial vectors are greather than
 the MAXDIM of the subspace Hamiltonian!
 ============================================================================
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration 13         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.636538439         0.0000000             0.0081030
 for root  2       -7706.630138525        -0.0000000             0.0033798
 for root  3       -7706.628974433        -0.0000000             0.0085600
 for root  4       -7706.625090055         0.0000000             0.0026027
 for root  5       -7706.621000239         0.0000000             0.0206811
 for root  6       -7706.558224239         0.0000000             0.0074116
 for root  7       -7706.556881397        -0.0000000             0.0060696
 for root  8       -7706.555134937        -0.0000000             0.0401710
 for root  9       -7706.549648032         0.0000000             0.0184122
 for root 10       -7706.549335992         0.0000000             0.0207307
 for root 11       -7706.545455989         0.0000000             0.0075234
 for root 12       -7706.545178333         0.0000000             0.0330056
 for root 13       -7706.543498134        -0.0000000             0.0142128
 for root 14       -7706.541720191        -0.0000000             0.0040875
 for root 15       -7706.539799590        -0.0000000             0.0062963
 for root 16       -7706.522492517         0.0000000             0.0081375
 for root 17       -7706.520798903         0.0000000             0.0055500
 for root 18       -7706.515133407         0.0000000             0.0067931
 for root 19       -7706.514064565         0.0000000             0.0005180
 ============================================================================
  0/19 states have converged.
 
 CPU time [min]:   578.693                   Wall time [min]:    19.962
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration 14         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.636631883        -0.0000934             0.0033721
 for root  2       -7706.630153241        -0.0000147             0.0015894
 for root  3       -7706.629079524        -0.0001051             0.0037796
 for root  4       -7706.625099805        -0.0000098             0.0011082
 for root  5       -7706.621682540        -0.0006823             0.0179579
 for root  6       -7706.558355029        -0.0001308             0.0175077
 for root  7       -7706.558150916        -0.0012695             0.0270326
 for root  8       -7706.556816856        -0.0016819             0.0064673
 for root  9       -7706.550435810        -0.0007878             0.0196881
 for root 10       -7706.550043515        -0.0007075             0.0109543
 for root 11       -7706.547200575        -0.0017446             0.0263341
 for root 12       -7706.545521554        -0.0003432             0.0036313
 for root 13       -7706.543763963        -0.0002658             0.0064342
 for root 14       -7706.541746885        -0.0000267             0.0023710
 for root 15       -7706.539852416        -0.0000528             0.0030272
 for root 16       -7706.522662807        -0.0001703             0.0104855
 for root 17       -7706.520865110        -0.0000662             0.0045506
 for root 18       -7706.515209134        -0.0000757             0.0042815
 for root 19       -7706.514065036        -0.0000005             0.0003544
 ============================================================================
  0/19 states have converged.
 
 CPU time [min]:   583.108                   Wall time [min]:    20.151
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration 15         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.636652660        -0.0000208             0.0017124
 for root  2       -7706.630158265        -0.0000050             0.0012539
 for root  3       -7706.629114787        -0.0000353             0.0031116
 for root  4       -7706.625102893        -0.0000031             0.0009908
 for root  5       -7706.622551419        -0.0008689             0.0177394
 for root  6       -7706.604660604        -0.0463056             0.1341382
 for root  7       -7706.558321718        -0.0001708             0.0019568
 for root  8       -7706.556974284        -0.0001574             0.0076010
 for root  9       -7706.555892522        -0.0054567             0.0229271
 for root 10       -7706.550288025        -0.0002445             0.0059767
 for root 11       -7706.549617522        -0.0024169             0.0123202
 for root 12       -7706.545545842        -0.0000243             0.0020690
 for root 13       -7706.543990529        -0.0002266             0.0194260
 for root 14       -7706.543355893        -0.0016090             0.0346725
 for root 15       -7706.541709745        -0.0018573             0.0071352
 for root 16       -7706.539855342        -0.0171925             0.0030487
 for root 17       -7706.522328606        -0.0014635             0.0095388
 for root 18       -7706.520870734        -0.0056616             0.0128802
 for root 19       -7706.515601516        -0.0015365             0.1392041
 ============================================================================
  0/19 states have converged.
 
 CPU time [min]:   587.509                   Wall time [min]:    20.339
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration 16         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.636661793        -0.0000091             0.0020454
 for root  2       -7706.633545387        -0.0033871             0.0431476
 for root  3       -7706.630151568        -0.0010368             0.0019746
 for root  4       -7706.629078714        -0.0039758             0.0040181
 for root  5       -7706.625101579        -0.0025502             0.0005969
 for root  6       -7706.622337152        -0.0176765             0.0081688
 for root  7       -7706.558327665        -0.0000059             0.0006871
 for root  8       -7706.557130173        -0.0001559             0.0045781
 for root  9       -7706.556477415        -0.0005849             0.0056885
 for root 10       -7706.550349052        -0.0000610             0.0022685
 for root 11       -7706.549832293        -0.0002148             0.0044713
 for root 12       -7706.545562005        -0.0000162             0.0022954
 for root 13       -7706.545245130        -0.0012546             0.0108132
 for root 14       -7706.543804841        -0.0004489             0.0034284
 for root 15       -7706.542707232        -0.0009975             0.0485796
 for root 16       -7706.541738140        -0.0018828             0.0013431
 for root 17       -7706.539862066        -0.0175335             0.0013497
 for root 18       -7706.522432182        -0.0015614             0.0028146
 for root 19       -7706.520843146        -0.0052416             0.0015972
 ============================================================================
  0/19 states have converged.
 
 CPU time [min]:   592.219                   Wall time [min]:    20.543
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration 17         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.636692944        -0.0000312             0.0036024
 for root  2       -7706.636107688        -0.0025623             0.0137995
 for root  3       -7706.630154788        -0.0000032             0.0003975
 for root  4       -7706.629093471        -0.0000148             0.0008968
 for root  5       -7706.625101998        -0.0000004             0.0001775
 for root  6       -7706.622418920        -0.0000818             0.0027539
 for root  7       -7706.558328367        -0.0000007             0.0002503
 for root  8       -7706.557170953        -0.0000408             0.0024867
 for root  9       -7706.556532580        -0.0000552             0.0027313
 for root 10       -7706.550356939        -0.0000079             0.0008380
 for root 11       -7706.549879965        -0.0000477             0.0034908
 for root 12       -7706.547038713        -0.0014767             0.0271612
 for root 13       -7706.545570794        -0.0003257             0.0017694
 for root 14       -7706.545345655        -0.0015408             0.0054277
 for root 15       -7706.543807582        -0.0011003             0.0009582
 for root 16       -7706.541739880        -0.0000017             0.0004054
 for root 17       -7706.539863723        -0.0000017             0.0003555
 for root 18       -7706.522446550        -0.0000144             0.0013740
 for root 19       -7706.520847161        -0.0000040             0.0007003
 ============================================================================
  0/19 states have converged.
 
 CPU time [min]:   597.105                   Wall time [min]:    20.759
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration 18         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.636721288        -0.0000283             0.0017248
 for root  2       -7706.636344392        -0.0002367             0.0037444
 for root  3       -7706.630154985        -0.0000002             0.0001132
 for root  4       -7706.629094492        -0.0000010             0.0002609
 for root  5       -7706.625102038        -0.0000000             0.0000520
 for root  6       -7706.622428231        -0.0000093             0.0008119
 for root  7       -7706.558328433        -0.0000001             0.0001712
 for root  8       -7706.557180738        -0.0000098             0.0012107
 for root  9       -7706.556544234        -0.0000117             0.0012776
 for root 10       -7706.550357854        -0.0000009             0.0005260
 for root 11       -7706.549907185        -0.0000272             0.0021513
 for root 12       -7706.548123209        -0.0010845             0.0119566
 for root 13       -7706.545575504        -0.0000047             0.0008299
 for root 14       -7706.545382691        -0.0000370             0.0020443
 for root 15       -7706.543808808        -0.0000012             0.0004624
 for root 16       -7706.541740136        -0.0000003             0.0002089
 for root 17       -7706.539863887        -0.0000002             0.0001744
 for root 18       -7706.522449528        -0.0000030             0.0008438
 for root 19       -7706.520847918        -0.0000008             0.0003789
 ============================================================================
  0/19 states have converged.
 
 CPU time [min]:   598.997                   Wall time [min]:    20.850
 
 ============================================================================
 !!! RESTART !!!
 The number of the trial vectors are greather than
 the MAXDIM of the subspace Hamiltonian!
 ============================================================================
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration 19         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.636721288        -0.0000000             0.0017248
 for root  2       -7706.636344392         0.0000000             0.0037444
 for root  3       -7706.630154985         0.0000000             0.0001132
 for root  4       -7706.629094492         0.0000000             0.0002609
 for root  5       -7706.625102038         0.0000000             0.0000520
 for root  6       -7706.622428231         0.0000000             0.0008119
 for root  7       -7706.558328433         0.0000000             0.0001712
 for root  8       -7706.557180738         0.0000000             0.0012107
 for root  9       -7706.556544234         0.0000000             0.0012776
 for root 10       -7706.550357854        -0.0000000             0.0005260
 for root 11       -7706.549907185         0.0000000             0.0021513
 for root 12       -7706.548123209         0.0000000             0.0119566
 for root 13       -7706.545575504        -0.0000000             0.0008299
 for root 14       -7706.545382691         0.0000000             0.0020443
 for root 15       -7706.543808808        -0.0000000             0.0004624
 for root 16       -7706.541740136         0.0000000             0.0002089
 for root 17       -7706.539863887         0.0000000             0.0001744
 for root 18       -7706.522449528        -0.0000000             0.0008438
 for root 19       -7706.520847918        -0.0000000             0.0003789
 ============================================================================
  0/19 states have converged.
 
 CPU time [min]:   603.880                   Wall time [min]:    21.113
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration 20         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.636724828        -0.0000035             0.0006509
 for root  2       -7706.636360250        -0.0000159             0.0013417
 for root  3       -7706.630154999        -0.0000000             0.0000414
 for root  4       -7706.629094571        -0.0000001             0.0000970
 for root  5       -7706.625102041        -0.0000000             0.0000199
 for root  6       -7706.622429034        -0.0000008             0.0002997
 for root  7       -7706.558328479        -0.0000000             0.0000836
 for root  8       -7706.557183102        -0.0000024             0.0006261
 for root  9       -7706.556546835        -0.0000026             0.0006583
 for root 10       -7706.550358233        -0.0000004             0.0002262
 for root 11       -7706.549915348        -0.0000082             0.0012179
 for root 12       -7706.548346637        -0.0002234             0.0058504
 for root 13       -7706.545576435        -0.0000009             0.0003867
 for root 14       -7706.545388232        -0.0000055             0.0009224
 for root 15       -7706.543809096        -0.0000003             0.0002024
 for root 16       -7706.541740197        -0.0000001             0.0000958
 for root 17       -7706.539863930        -0.0000000             0.0000797
 for root 18       -7706.522450531        -0.0000010             0.0003881
 for root 19       -7706.520848148        -0.0000002             0.0002043
 ============================================================================
  0/19 states have converged.
 
 CPU time [min]:   608.613                   Wall time [min]:    21.314
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration 21         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.636725397        -0.0000006             0.0001835
 for root  2       -7706.636362653        -0.0000024             0.0003758
 for root  3       -7706.630155001        -0.0000000             0.0000119
 for root  4       -7706.629094584        -0.0000000             0.0000282
 for root  5       -7706.625102041        -0.0000000             0.0000060
 for root  6       -7706.622429160        -0.0000001             0.0000998
 for root  7       -7706.558328491        -0.0000000             0.0000352
 for root  8       -7706.557183815        -0.0000007             0.0002862
 for root  9       -7706.556547617        -0.0000008             0.0003034
 for root 10       -7706.550358313        -0.0000001             0.0000872
 for root 11       -7706.549918614        -0.0000033             0.0007235
 for root 12       -7706.548420475        -0.0000738             0.0034400
 for root 13       -7706.545576697        -0.0000003             0.0001786
 for root 14       -7706.545389718        -0.0000015             0.0004246
 for root 15       -7706.543809165        -0.0000001             0.0000877
 for root 16       -7706.541740214        -0.0000000             0.0000438
 for root 17       -7706.539863941        -0.0000000             0.0000365
 for root 18       -7706.522450850        -0.0000003             0.0002240
 for root 19       -7706.520848247        -0.0000001             0.0001212
 ============================================================================
  0/19 states have converged.
 
 CPU time [min]:   613.471                   Wall time [min]:    21.522
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration 22         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.636725446        -0.0000000             0.0000624
 for root  2       -7706.636362858        -0.0000002             0.0001273
 for root  3       -7706.630155002        -0.0000000             0.0000043
 for root  4       -7706.629094585        -0.0000000             0.0000100
 for root  5       -7706.625102041        -0.0000000             0.0000022
 for root  6       -7706.622429174        -0.0000000             0.0000354
 for root  7       -7706.558328494        -0.0000000             0.0000167
 for root  8       -7706.557183980        -0.0000002             0.0001463
 for root  9       -7706.556547804        -0.0000002             0.0001565
 for root 10       -7706.550358326        -0.0000000             0.0000410
 for root 11       -7706.549919781        -0.0000012             0.0004190
 for root 12       -7706.548446886        -0.0000264             0.0019985
 for root 13       -7706.545576757        -0.0000001             0.0000974
 for root 14       -7706.545390056        -0.0000003             0.0002305
 for root 15       -7706.543809179        -0.0000000             0.0000445
 for root 16       -7706.541740218        -0.0000000             0.0000224
 for root 17       -7706.539863944        -0.0000000             0.0000196
 for root 18       -7706.522450960        -0.0000001             0.0001460
 for root 19       -7706.520848286        -0.0000000             0.0000943
 ============================================================================
  0/19 states have converged.
 
 CPU time [min]:   618.517                   Wall time [min]:    21.744
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration 23         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.636725450        -0.0000000             0.0000173
 for root  2       -7706.636362877        -0.0000000             0.0000354
 for root  3       -7706.630155002        -0.0000000             0.0000012
 for root  4       -7706.629094585        -0.0000000             0.0000029
 for root  5       -7706.625102041        -0.0000000             0.0000006
 for root  6       -7706.622429176        -0.0000000             0.0000105
 for root  7       -7706.558328494        -0.0000000             0.0000074
 for root  8       -7706.557184018        -0.0000000             0.0000645
 for root  9       -7706.556547847        -0.0000000             0.0000681
 for root 10       -7706.550358328        -0.0000000             0.0000176
 for root 11       -7706.549920091        -0.0000003             0.0001824
 for root 12       -7706.548454080        -0.0000072             0.0008790
 for root 13       -7706.545576770        -0.0000000             0.0000413
 for root 14       -7706.545390134        -0.0000001             0.0000987
 for root 15       -7706.543809182        -0.0000000             0.0000200
 for root 16       -7706.541740219        -0.0000000             0.0000099
 for root 17       -7706.539863945        -0.0000000             0.0000094
 for root 18       -7706.522451003        -0.0000000             0.0000828
 for root 19       -7706.520848312        -0.0000000             0.0000801
 ============================================================================
  1/19 states have converged.
 
 CPU time [min]:   623.148                   Wall time [min]:    21.944
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration 24         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.636725451        -0.0000000             0.0000042
 for root  2       -7706.636362879        -0.0000000             0.0000085
 for root  3       -7706.630155002        -0.0000000             0.0000003
 for root  4       -7706.629094585        -0.0000000             0.0000007
 for root  5       -7706.625102041         0.0000000             0.0000006
 for root  6       -7706.622429176        -0.0000000             0.0000029
 for root  7       -7706.558328494        -0.0000000             0.0000065
 for root  8       -7706.557184020        -0.0000000             0.0000514
 for root  9       -7706.556547850        -0.0000000             0.0000524
 for root 10       -7706.550358329        -0.0000000             0.0000136
 for root 11       -7706.549920132        -0.0000000             0.0001133
 for root 12       -7706.548455026        -0.0000009             0.0005625
 for root 13       -7706.545576772        -0.0000000             0.0000246
 for root 14       -7706.545390146        -0.0000000             0.0000580
 for root 15       -7706.543809182        -0.0000000             0.0000136
 for root 16       -7706.541740219        -0.0000000             0.0000065
 for root 17       -7706.539863945        -0.0000000             0.0000067
 for root 18       -7706.522451011        -0.0000000             0.0000619
 for root 19       -7706.520848317        -0.0000000             0.0000754
 ============================================================================
  3/19 states have converged.
 
 CPU time [min]:   624.850                   Wall time [min]:    22.022
 
 ============================================================================
 !!! RESTART !!!
 The number of the trial vectors are greather than
 the MAXDIM of the subspace Hamiltonian!
 ============================================================================
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration 25         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.636725451        -0.0000000             0.0000042
 for root  2       -7706.636362879        -0.0000000             0.0000085
 for root  3       -7706.630155002        -0.0000000             0.0000003
 for root  4       -7706.629094585         0.0000000             0.0000007
 for root  5       -7706.625102041         0.0000000             0.0000002
 for root  6       -7706.622429176         0.0000000             0.0000029
 for root  7       -7706.558328494        -0.0000000             0.0000065
 for root  8       -7706.557184020        -0.0000000             0.0000514
 for root  9       -7706.556547850         0.0000000             0.0000524
 for root 10       -7706.550358329        -0.0000000             0.0000136
 for root 11       -7706.549920132        -0.0000000             0.0001133
 for root 12       -7706.548455026        -0.0000000             0.0005625
 for root 13       -7706.545576772        -0.0000000             0.0000246
 for root 14       -7706.545390146        -0.0000000             0.0000580
 for root 15       -7706.543809182         0.0000000             0.0000136
 for root 16       -7706.541740219         0.0000000             0.0000065
 for root 17       -7706.539863945        -0.0000000             0.0000067
 for root 18       -7706.522451011        -0.0000000             0.0000619
 for root 19       -7706.520848317        -0.0000000             0.0000754
 ============================================================================
  3/19 states have converged.
 
 CPU time [min]:   629.461                   Wall time [min]:    22.216
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration 26         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.636725451        -0.0000000             0.0000015
 for root  2       -7706.636362879        -0.0000000             0.0000030
 for root  3       -7706.630155002         0.0000000             0.0000003
 for root  4       -7706.629094585         0.0000000             0.0000007
 for root  5       -7706.625102041         0.0000000             0.0000002
 for root  6       -7706.622429176        -0.0000000             0.0000012
 for root  7       -7706.558328494        -0.0000000             0.0000030
 for root  8       -7706.557184024        -0.0000000             0.0000234
 for root  9       -7706.556547854        -0.0000000             0.0000239
 for root 10       -7706.550358329        -0.0000000             0.0000072
 for root 11       -7706.549920151        -0.0000000             0.0000595
 for root 12       -7706.548455508        -0.0000005             0.0003030
 for root 13       -7706.545576773        -0.0000000             0.0000119
 for root 14       -7706.545390150        -0.0000000             0.0000282
 for root 15       -7706.543809183        -0.0000000             0.0000068
 for root 16       -7706.541740219        -0.0000000             0.0000032
 for root 17       -7706.539863945        -0.0000000             0.0000031
 for root 18       -7706.522451018        -0.0000000             0.0000370
 for root 19       -7706.520848325        -0.0000000             0.0000410
 ============================================================================
  3/19 states have converged.
 
 CPU time [min]:   633.151                   Wall time [min]:    22.373
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration 27         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.636725451        -0.0000000             0.0000005
 for root  2       -7706.636362879        -0.0000000             0.0000010
 for root  3       -7706.630155002         0.0000000             0.0000003
 for root  4       -7706.629094585         0.0000000             0.0000007
 for root  5       -7706.625102041         0.0000000             0.0000002
 for root  6       -7706.622429176        -0.0000000             0.0000005
 for root  7       -7706.558328494        -0.0000000             0.0000015
 for root  8       -7706.557184025        -0.0000000             0.0000119
 for root  9       -7706.556547855        -0.0000000             0.0000118
 for root 10       -7706.550358329        -0.0000000             0.0000047
 for root 11       -7706.549920156        -0.0000000             0.0000305
 for root 12       -7706.548455656        -0.0000001             0.0001548
 for root 13       -7706.545576774        -0.0000000             0.0000066
 for root 14       -7706.545390152        -0.0000000             0.0000160
 for root 15       -7706.543809183        -0.0000000             0.0000046
 for root 16       -7706.541740219        -0.0000000             0.0000019
 for root 17       -7706.539863945        -0.0000000             0.0000019
 for root 18       -7706.522451021        -0.0000000             0.0000247
 for root 19       -7706.520848329        -0.0000000             0.0000321
 ============================================================================
  5/19 states have converged.
 
 CPU time [min]:   637.210                   Wall time [min]:    22.546
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration 28         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.636725451         0.0000000             0.0000005
 for root  2       -7706.636362879        -0.0000000             0.0000003
 for root  3       -7706.630155002         0.0000000             0.0000003
 for root  4       -7706.629094585         0.0000000             0.0000007
 for root  5       -7706.625102041         0.0000000             0.0000002
 for root  6       -7706.622429176         0.0000000             0.0000005
 for root  7       -7706.558328494        -0.0000000             0.0000007
 for root  8       -7706.557184026        -0.0000000             0.0000058
 for root  9       -7706.556547855        -0.0000000             0.0000059
 for root 10       -7706.550358329        -0.0000000             0.0000024
 for root 11       -7706.549920158        -0.0000000             0.0000140
 for root 12       -7706.548455697        -0.0000000             0.0000718
 for root 13       -7706.545576774        -0.0000000             0.0000035
 for root 14       -7706.545390153        -0.0000000             0.0000085
 for root 15       -7706.543809183        -0.0000000             0.0000026
 for root 16       -7706.541740219        -0.0000000             0.0000010
 for root 17       -7706.539863945        -0.0000000             0.0000012
 for root 18       -7706.522451023        -0.0000000             0.0000206
 for root 19       -7706.520848332        -0.0000000             0.0000259
 ============================================================================
  7/19 states have converged.
 
 CPU time [min]:   641.121                   Wall time [min]:    22.720
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration 29         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.636725451         0.0000000             0.0000005
 for root  2       -7706.636362879         0.0000000             0.0000003
 for root  3       -7706.630155002         0.0000000             0.0000003
 for root  4       -7706.629094585         0.0000000             0.0000007
 for root  5       -7706.625102041         0.0000000             0.0000002
 for root  6       -7706.622429176         0.0000000             0.0000005
 for root  7       -7706.558328494         0.0000000             0.0000007
 for root  8       -7706.557184026        -0.0000000             0.0000029
 for root  9       -7706.556547855        -0.0000000             0.0000030
 for root 10       -7706.550358329        -0.0000000             0.0000011
 for root 11       -7706.549920158        -0.0000000             0.0000071
 for root 12       -7706.548455706        -0.0000000             0.0000377
 for root 13       -7706.545576774        -0.0000000             0.0000016
 for root 14       -7706.545390153        -0.0000000             0.0000039
 for root 15       -7706.543809183        -0.0000000             0.0000012
 for root 16       -7706.541740219        -0.0000000             0.0000005
 for root 17       -7706.539863945        -0.0000000             0.0000006
 for root 18       -7706.522451024        -0.0000000             0.0000150
 for root 19       -7706.520848334        -0.0000000             0.0000228
 ============================================================================
  9/19 states have converged.
 
 CPU time [min]:   644.132                   Wall time [min]:    22.850
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration 30         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.636725451         0.0000000             0.0000005
 for root  2       -7706.636362879         0.0000000             0.0000003
 for root  3       -7706.630155002         0.0000000             0.0000003
 for root  4       -7706.629094585         0.0000000             0.0000007
 for root  5       -7706.625102041         0.0000000             0.0000002
 for root  6       -7706.622429176         0.0000000             0.0000005
 for root  7       -7706.558328494         0.0000000             0.0000007
 for root  8       -7706.557184026        -0.0000000             0.0000013
 for root  9       -7706.556547855        -0.0000000             0.0000013
 for root 10       -7706.550358329        -0.0000000             0.0000005
 for root 11       -7706.549920158        -0.0000000             0.0000034
 for root 12       -7706.548455709        -0.0000000             0.0000183
 for root 13       -7706.545576774        -0.0000000             0.0000007
 for root 14       -7706.545390153        -0.0000000             0.0000016
 for root 15       -7706.543809183        -0.0000000             0.0000005
 for root 16       -7706.541740219         0.0000000             0.0000005
 for root 17       -7706.539863945         0.0000000             0.0000006
 for root 18       -7706.522451024        -0.0000000             0.0000087
 for root 19       -7706.520848336        -0.0000000             0.0000171
 ============================================================================
 12/19 states have converged.
 
 CPU time [min]:   646.657                   Wall time [min]:    22.957
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration 31         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.636725451         0.0000000             0.0000005
 for root  2       -7706.636362879         0.0000000             0.0000003
 for root  3       -7706.630155002         0.0000000             0.0000003
 for root  4       -7706.629094585         0.0000000             0.0000007
 for root  5       -7706.625102041         0.0000000             0.0000002
 for root  6       -7706.622429176         0.0000000             0.0000005
 for root  7       -7706.558328494         0.0000000             0.0000007
 for root  8       -7706.557184026        -0.0000000             0.0000005
 for root  9       -7706.556547855        -0.0000000             0.0000005
 for root 10       -7706.550358329         0.0000000             0.0000005
 for root 11       -7706.549920158        -0.0000000             0.0000014
 for root 12       -7706.548455709        -0.0000000             0.0000075
 for root 13       -7706.545576774         0.0000000             0.0000007
 for root 14       -7706.545390153        -0.0000000             0.0000006
 for root 15       -7706.543809183         0.0000000             0.0000005
 for root 16       -7706.541740219         0.0000000             0.0000005
 for root 17       -7706.539863945         0.0000000             0.0000006
 for root 18       -7706.522451025        -0.0000000             0.0000047
 for root 19       -7706.520848336        -0.0000000             0.0000111
 ============================================================================
 15/19 states have converged.
 
 CPU time [min]:   648.460                   Wall time [min]:    23.033
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration 32         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.636725451         0.0000000             0.0000005
 for root  2       -7706.636362879         0.0000000             0.0000003
 for root  3       -7706.630155002         0.0000000             0.0000003
 for root  4       -7706.629094585         0.0000000             0.0000007
 for root  5       -7706.625102041         0.0000000             0.0000002
 for root  6       -7706.622429176         0.0000000             0.0000005
 for root  7       -7706.558328494         0.0000000             0.0000007
 for root  8       -7706.557184026         0.0000000             0.0000005
 for root  9       -7706.556547855         0.0000000             0.0000005
 for root 10       -7706.550358329         0.0000000             0.0000005
 for root 11       -7706.549920158        -0.0000000             0.0000006
 for root 12       -7706.548455710        -0.0000000             0.0000036
 for root 13       -7706.545576774         0.0000000             0.0000007
 for root 14       -7706.545390153         0.0000000             0.0000006
 for root 15       -7706.543809183         0.0000000             0.0000005
 for root 16       -7706.541740219         0.0000000             0.0000005
 for root 17       -7706.539863945         0.0000000             0.0000006
 for root 18       -7706.522451025        -0.0000000             0.0000027
 for root 19       -7706.520848337        -0.0000000             0.0000062
 ============================================================================
 16/19 states have converged.
 
 CPU time [min]:   649.578                   Wall time [min]:    23.080
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration 33         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.636725451         0.0000000             0.0000005
 for root  2       -7706.636362879         0.0000000             0.0000003
 for root  3       -7706.630155002         0.0000000             0.0000003
 for root  4       -7706.629094585         0.0000000             0.0000007
 for root  5       -7706.625102041         0.0000000             0.0000002
 for root  6       -7706.622429176         0.0000000             0.0000005
 for root  7       -7706.558328494         0.0000000             0.0000007
 for root  8       -7706.557184026         0.0000000             0.0000005
 for root  9       -7706.556547855         0.0000000             0.0000005
 for root 10       -7706.550358329         0.0000000             0.0000005
 for root 11       -7706.549920158         0.0000000             0.0000006
 for root 12       -7706.548455710        -0.0000000             0.0000014
 for root 13       -7706.545576774         0.0000000             0.0000007
 for root 14       -7706.545390153         0.0000000             0.0000006
 for root 15       -7706.543809183         0.0000000             0.0000005
 for root 16       -7706.541740219         0.0000000             0.0000005
 for root 17       -7706.539863945         0.0000000             0.0000006
 for root 18       -7706.522451025        -0.0000000             0.0000016
 for root 19       -7706.520848337        -0.0000000             0.0000045
 ============================================================================
 16/19 states have converged.
 
 CPU time [min]:   650.240                   Wall time [min]:    23.108
 
 ============================================================================
 !!! RESTART !!!
 The number of the trial vectors are greather than
 the MAXDIM of the subspace Hamiltonian!
 ============================================================================
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration 34         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.636725451        -0.0000000             0.0000001
 for root  2       -7706.636362879        -0.0000000             0.0000002
 for root  3       -7706.630155002        -0.0000000             0.0000000
 for root  4       -7706.629094585        -0.0000000             0.0000000
 for root  5       -7706.625102041         0.0000000             0.0000000
 for root  6       -7706.622429176        -0.0000000             0.0000002
 for root  7       -7706.558328494        -0.0000000             0.0000000
 for root  8       -7706.557184026         0.0000000             0.0000003
 for root  9       -7706.556547855        -0.0000000             0.0000003
 for root 10       -7706.550358329        -0.0000000             0.0000003
 for root 11       -7706.549920158         0.0000000             0.0000003
 for root 12       -7706.548455710        -0.0000000             0.0000014
 for root 13       -7706.545576774         0.0000000             0.0000002
 for root 14       -7706.545390153         0.0000000             0.0000003
 for root 15       -7706.543809183         0.0000000             0.0000002
 for root 16       -7706.541740219        -0.0000000             0.0000000
 for root 17       -7706.539863945         0.0000000             0.0000001
 for root 18       -7706.522451025        -0.0000000             0.0000016
 for root 19       -7706.520848337        -0.0000000             0.0000045
 ============================================================================
 16/19 states have converged.
 
 CPU time [min]:   654.307                   Wall time [min]:    23.278
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration 35         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.636725451         0.0000000             0.0000001
 for root  2       -7706.636362879         0.0000000             0.0000002
 for root  3       -7706.630155002         0.0000000             0.0000000
 for root  4       -7706.629094585         0.0000000             0.0000000
 for root  5       -7706.625102041         0.0000000             0.0000000
 for root  6       -7706.622429176         0.0000000             0.0000002
 for root  7       -7706.558328494         0.0000000             0.0000000
 for root  8       -7706.557184026         0.0000000             0.0000003
 for root  9       -7706.556547855         0.0000000             0.0000003
 for root 10       -7706.550358329         0.0000000             0.0000003
 for root 11       -7706.549920158         0.0000000             0.0000003
 for root 12       -7706.548455710        -0.0000000             0.0000007
 for root 13       -7706.545576774         0.0000000             0.0000002
 for root 14       -7706.545390153         0.0000000             0.0000003
 for root 15       -7706.543809183         0.0000000             0.0000002
 for root 16       -7706.541740219         0.0000000             0.0000000
 for root 17       -7706.539863945         0.0000000             0.0000001
 for root 18       -7706.522451025        -0.0000000             0.0000009
 for root 19       -7706.520848337        -0.0000000             0.0000023
 ============================================================================
 18/19 states have converged.
 
 CPU time [min]:   654.985                   Wall time [min]:    23.306
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration 36         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.636725451         0.0000000             0.0000001
 for root  2       -7706.636362879         0.0000000             0.0000002
 for root  3       -7706.630155002         0.0000000             0.0000000
 for root  4       -7706.629094585         0.0000000             0.0000000
 for root  5       -7706.625102041         0.0000000             0.0000000
 for root  6       -7706.622429176         0.0000000             0.0000002
 for root  7       -7706.558328494         0.0000000             0.0000000
 for root  8       -7706.557184026         0.0000000             0.0000003
 for root  9       -7706.556547855         0.0000000             0.0000003
 for root 10       -7706.550358329         0.0000000             0.0000003
 for root 11       -7706.549920158         0.0000000             0.0000003
 for root 12       -7706.548455710         0.0000000             0.0000007
 for root 13       -7706.545576774         0.0000000             0.0000002
 for root 14       -7706.545390153         0.0000000             0.0000003
 for root 15       -7706.543809183         0.0000000             0.0000002
 for root 16       -7706.541740219         0.0000000             0.0000000
 for root 17       -7706.539863945         0.0000000             0.0000001
 for root 18       -7706.522451025         0.0000000             0.0000009
 for root 19       -7706.520848337        -0.0000000             0.0000014
 ============================================================================
 18/19 states have converged.
 
 CPU time [min]:   655.253                   Wall time [min]:    23.317
 
 Calculate sigma vector...
 
    Calculate Coulomb term...
    Calculate HF-exchange term...
 
                         Total              Energy                Norm of
 Iteration 37         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1       -7706.636725451         0.0000000             0.0000001
 for root  2       -7706.636362879         0.0000000             0.0000002
 for root  3       -7706.630155002         0.0000000             0.0000000
 for root  4       -7706.629094585         0.0000000             0.0000000
 for root  5       -7706.625102041         0.0000000             0.0000000
 for root  6       -7706.622429176         0.0000000             0.0000002
 for root  7       -7706.558328494         0.0000000             0.0000000
 for root  8       -7706.557184026         0.0000000             0.0000003
 for root  9       -7706.556547855         0.0000000             0.0000003
 for root 10       -7706.550358329         0.0000000             0.0000003
 for root 11       -7706.549920158         0.0000000             0.0000003
 for root 12       -7706.548455710         0.0000000             0.0000007
 for root 13       -7706.545576774         0.0000000             0.0000002
 for root 14       -7706.545390153         0.0000000             0.0000003
 for root 15       -7706.543809183         0.0000000             0.0000002
 for root 16       -7706.541740219         0.0000000             0.0000000
 for root 17       -7706.539863945         0.0000000             0.0000001
 for root 18       -7706.522451025         0.0000000             0.0000009
 for root 19       -7706.520848337        -0.0000000             0.0000010
 ============================================================================
 19/19 states have converged.
 
 CPU time [min]:   655.511                   Wall time [min]:    23.328
 
 
 The iteration has converged in 37 steps for all the roots.
 
 Final result of the CIS calculations for the excited states:
 Singlet excited states:
 
 Excited      Total          Excitation     Excitation     Excitation        Absorption
  state    energy [au]       energy [au]    energy [eV]  energy [cm^-1]    wavelength [nm]
 =========================================================================================
    1   -7706.636725451      0.05472948       1.4893        12011.73          832.52
    2   -7706.636362879      0.05509205       1.4991        12091.31          827.04
    3   -7706.630155002      0.06129993       1.6681        13453.78          743.29
    4   -7706.629094585      0.06236034       1.6969        13686.51          730.65
    5   -7706.625102041      0.06635289       1.8056        14562.78          686.68
    6   -7706.622429176      0.06902575       1.8783        15149.40          660.09
    7   -7706.558328494      0.13312643       3.6226        29217.88          342.26
    8   -7706.557184026      0.13427090       3.6537        29469.06          339.34
    9   -7706.556547855      0.13490707       3.6710        29608.68          337.74
   10   -7706.550358329      0.14109660       3.8394        30967.13          322.92
   11   -7706.549920158      0.14153477       3.8514        31063.29          321.92
   12   -7706.548455710      0.14299922       3.8912        31384.70          318.63
   13   -7706.545576774      0.14587815       3.9695        32016.56          312.34
   14   -7706.545390153      0.14606477       3.9746        32057.51          311.94
   15   -7706.543809183      0.14764574       4.0176        32404.50          308.60
   16   -7706.541740219      0.14971471       4.0739        32858.58          304.33
   17   -7706.539863945      0.15159098       4.1250        33270.38          300.57
   18   -7706.522451025      0.16900390       4.5988        37092.07          269.60
   19   -7706.520848337      0.17060659       4.6424        37443.82          267.07
 =========================================================================================
 
 CPU time [min]:   655.605                   Wall time [min]:    23.376
 
 
 Calculate oscillator and rotational strength...
 
 Final result for the singlet excited states:
 
               Components of transition electric
 Excited       dipole moment in length gauge [au]         Dipole          Oscillator
  state        x              y              z         strength [au]       strength
 ===================================================================================
    1      0.0132974     -0.0011573     -0.0705941       0.0051617         0.0001883
    2     -0.0046824      0.0021635      0.0311481       0.0009968         0.0000366
    3     -0.0235971      0.0641554     -0.0062657       0.0047120         0.0001926
    4     -0.1021131      0.0148806     -0.1225849       0.0256756         0.0010674
    5     -0.5281282      0.0816080     -0.0070103       0.2856284         0.0126348
    6     -0.0043946      0.0002356      0.0007304       0.0000199         0.0000009
    7     -1.1211653      0.1748709     -0.0578398       1.2909369         0.1145719
    8      0.1743078     -0.0995168      0.0097993       0.0403828         0.0036148
    9      0.0272810      0.1952965      0.0002663       0.0388850         0.0034972
   10     -0.4751411      0.0824928     -0.0341949       0.2337334         0.0219860
   11     -0.0666677      0.0155808     -0.0655521       0.0089844         0.0008477
   12      0.0233263      0.0174295      0.0201958       0.0012558         0.0001197
   13     -2.8524102      0.4399356      0.0116985       8.3299241         0.8101026
   14      1.6456509     -0.0862967     -0.0046942       2.7156360         0.2644392
   15      2.0981281     -0.3054207     -0.0574553       4.4987242         0.4428117
   16     -0.0096382      0.0017974     -1.1778953       1.3875334         0.1384894
   17     -0.5008073      0.0828648     -0.0580678       0.2610464         0.0263815
   18     -0.1180472     -0.9166830      0.0177569       0.8545581         0.0962824
   19      0.0498601      0.0159294      0.6074740       0.3717644         0.0422836
 ===================================================================================
 
 
                   Components of transition electric
 Excited          dipole moment in velocity gauge [au]    Dipole          Oscillator
  state        x              y              z         strength [au]       strength
 ===================================================================================
    1      0.0001864      0.0006275      0.0135275       0.0001834         0.0022343
    2      0.0002506      0.0012701     -0.0060046       0.0000377         0.0004566
    3     -0.0081564     -0.0400904     -0.0017400       0.0016768         0.0182360
    4     -0.0052713      0.0028926     -0.0434205       0.0019215         0.0205418
    5     -0.0418705      0.0084406      0.0060238       0.0018607         0.0186947
    6      0.0002629      0.0037254      0.0007645       0.0000145         0.0001404
    7     -0.0284403      0.0045325     -0.0042782       0.0008477         0.0042451
    8      0.0028319     -0.0099337      0.0007985       0.0001073         0.0005329
    9      0.0041859      0.0325449      0.0000302       0.0010767         0.0053207
   10      0.0080468      0.0001321     -0.0039027       0.0000800         0.0003780
   11      0.0008372      0.0004903      0.0005130       0.0000012         0.0000057
   12      0.0008000      0.0014773     -0.0006470       0.0000032         0.0000151
   13     -0.2436385      0.0334737      0.0015988       0.0604827         0.2764076
   14      0.1296912     -0.0145943     -0.0005107       0.0170331         0.0777421
   15      0.1064870     -0.0146219      0.0037978       0.0115677         0.0522318
   16     -0.0020558      0.0001028      0.0448334       0.0020143         0.0089694
   17     -0.0127614      0.0020759      0.0010703       0.0001683         0.0007402
   18     -0.0111638     -0.0886836      0.0002060       0.0079895         0.0315158
   19      0.0063175      0.0013981      0.0091271       0.0001252         0.0004891
 ===================================================================================
 
                   Components of transition
 Excited          magnetic dipole moment [au]        Rotatory strength  Rotatory strength
  state        x              y              z          length [au]       velocity [au]
 ========================================================================================
    1      0.9365984     -0.5016666      0.0752076       0.0077257         0.0160271
    2     -0.5520813     -0.7341011     -0.0325728      -0.0000178        -0.0158860
    3      0.0563273      0.0521052     -0.0765698       0.0024934        -0.0393983
    4      1.1373024     -0.1564195     -0.2354841      -0.0895943         0.0605733
    5     -0.1231399      0.0092780     -1.5408246       0.0765924        -0.0609965
    6      0.1166145      0.9071375     -0.0083322      -0.0003048         0.0493116
    7      0.0072698     -0.0015877     -0.5891281       0.0256468         0.0173253
    8     -0.0013361     -0.0004166      0.0967857       0.0007570         0.0005782
    9      0.0006963      0.0100867      0.0063183       0.0019906         0.0024563
   10      0.0058763     -0.0003479     -0.5483656       0.0159305         0.0155024
   11     -0.1227933      0.0138100     -0.0774794       0.0134805        -0.0009593
   12      0.0180299     -0.0361240      0.0107230       0.0000075        -0.0003208
   13      0.0408363     -0.0128746      1.0585808      -0.1097622        -0.0595550
   14     -0.0242311      0.0009654     -0.5011772      -0.0376067        -0.0198591
   15     -0.0122330      0.0028616     -0.0179627      -0.0255084        -0.0095683
   16      0.3179817     -0.0493141     -0.0294153       0.0314948        -0.0132089
   17      0.0138178     -0.0014671      0.0184145      -0.0081109        -0.0010533
   18     -0.0091457      0.0111250      0.0080071      -0.0089763        -0.0052239
   19     -0.4251811      0.0627725      0.0314012      -0.0011242        -0.0135500
 ========================================================================================
 
 CPU time [min]:   655.622                   Wall time [min]:    23.380
 
 Construction of natural orbitals for root  1
 Threshold for occupied NOs: 0.0000000
 Threshold for virtual NOs:  0.0000750
 Singlet state
 
 Calculate MP2 density matrix...
 Calculate CIS density matrix...
 Calculate (D) correction...
 Diagonalize the state-averaged density matrix...
 Number of selected occupied NOs:   104
 Number of selected virtual NOs:    588
 
 WARNING! thr_amp is too large!!!
 The min/max dominant virtual orbital indices in the CIS wavefunction:   70   70
 Coefficient threshold:   0.3500000000
 
 Add to the subspace the following virtual canonical orbitals:
 Orbital energy threshold:   0.1500000000
 Range:   0.0786605676  ---   0.3786605676
     #    MO    Orb. Energy
     1     8   0.0801835183
     2     9   0.0810702456
     3    10   0.0837286436
     4    11   0.0849129349
     5    12   0.0907623186
     6    13   0.0910698589
     7    14   0.0914916142
     8    15   0.0941888748
     9    16   0.0961066507
    10    17   0.0987107110
    11    18   0.1024542703
    12    19   0.1027602317
    13    20   0.1037192756
    14    21   0.1051781002
    15    22   0.1075957928
    16    23   0.1107288746
    17    24   0.1124174272
    18    25   0.1170174931
    19    26   0.1186513371
    20    27   0.1192821633
    21    28   0.1227539054
    22    29   0.1261491879
    23    30   0.1285564623
    24    31   0.1316532836
    25    32   0.1353530169
    26    33   0.1357835106
    27    34   0.1389692142
    28    35   0.1415417670
    29    36   0.1419107908
    30    37   0.1424588952
    31    38   0.1487263498
    32    39   0.1525704672
    33    40   0.1570368652
    34    41   0.1571114741
    35    42   0.1594135961
    36    43   0.1596601523
    37    44   0.1616215718
    38    45   0.1644746771
    39    46   0.1654688246
    40    47   0.1689362554
    41    48   0.1717744947
    42    49   0.1764509030
    43    50   0.1779523005
    44    51   0.1784921870
    45    52   0.1801163516
    46    53   0.1865824275
    47    54   0.1893332489
    48    55   0.1913857332
    49    56   0.1937751769
    50    57   0.1945378653
    51    58   0.1971842904
    52    59   0.2000492908
    53    60   0.2017255813
    54    61   0.2033352469
    55    62   0.2078815072
    56    63   0.2088802474
    57    64   0.2126888503
    58    65   0.2132252162
    59    66   0.2162935516
    60    67   0.2224877032
    61    68   0.2231953733
    62    69   0.2283543537
    63    70   0.2286605676
    64    71   0.2304295800
    65    72   0.2335475835
    66    73   0.2360308080
    67    74   0.2370756992
    68    75   0.2399092957
    69    76   0.2424041384
    70    77   0.2446604380
    71    78   0.2467905194
    72    79   0.2501197090
    73    80   0.2503757640
    74    81   0.2546141308
    75    82   0.2555223730
    76    83   0.2594770394
    77    84   0.2599718072
    78    85   0.2632090862
    79    86   0.2636013475
    80    87   0.2659099309
    81    88   0.2675950690
    82    89   0.2690002318
    83    90   0.2698202472
    84    91   0.2710723337
    85    92   0.2743017542
    86    93   0.2793533312
    87    94   0.2797979342
    88    95   0.2811197151
    89    96   0.2868362976
    90    97   0.2908844819
    91    98   0.2925631422
    92    99   0.2969719793
    93   100   0.2979857854
    94   101   0.3014086323
    95   102   0.3022589368
    96   103   0.3038791525
    97   104   0.3057645288
    98   105   0.3077245320
    99   106   0.3112624315
   100   107   0.3140467118
   101   108   0.3144086020
   102   109   0.3168180557
   103   110   0.3176287680
   104   111   0.3194753655
   105   112   0.3222402375
   106   113   0.3268037858
   107   114   0.3281901180
   108   115   0.3320248678
   109   116   0.3331899531
   110   117   0.3342458585
   111   118   0.3397867556
   112   119   0.3402363308
   113   120   0.3408424237
   114   121   0.3440679777
   115   122   0.3446652237
   116   123   0.3475242962
   117   124   0.3525703857
   118   125   0.3537710882
   119   126   0.3552039250
   120   127   0.3593471664
   121   128   0.3655465303
   122   129   0.3661776318
   123   130   0.3669791492
   124   131   0.3680069831
   125   132   0.3708130670
   126   133   0.3730865862
   127   134   0.3773344206
 
 
 Summary:
 selected NO / added canonical / redundant / sum / all canonical:   588   127     0   715   850
 
 CPU time [min]:   707.887                   Wall time [min]:    27.628
 
 Number of occupied NOs:   104  ( 100.0 %)
 Number of virtual NOs:    715  (  84.1 %)
 
 Canonicalize virtual NOs...
 Canonicalize occupied NOs...
 Transform integrals to the canonical natural orbital basis...
 CPU time [min]:   709.750                   Wall time [min]:    27.709
 
 Construction of natural auxiliary function basis
 Threshold for NAFs:  0.1000000
 
 Number of natural auxiliary functions:    597   (  18.1 %)
 Transform integrals to the NAF basis...
 CPU time [min]:   711.134                   Wall time [min]:    27.807
 ============================================================================
 
 
 Construction of natural orbitals for root  2
 Threshold for occupied NOs: 0.0000000
 Threshold for virtual NOs:  0.0000750
 Singlet state
 
 Calculate CIS density matrix...
 Calculate (D) correction...
 Diagonalize the state-averaged density matrix...
 Number of selected occupied NOs:   104
 Number of selected virtual NOs:    588
 
 WARNING! thr_amp is too large!!!
 The min/max dominant virtual orbital indices in the CIS wavefunction:   70   70
 Coefficient threshold:   0.3500000000
 
 Add to the subspace the following virtual canonical orbitals:
 Orbital energy threshold:   0.1500000000
 Range:   0.0786605676  ---   0.3786605676
     #    MO    Orb. Energy
     1     8   0.0801835183
     2     9   0.0810702456
     3    10   0.0837286436
     4    11   0.0849129349
     5    12   0.0907623186
     6    13   0.0910698589
     7    14   0.0914916142
     8    15   0.0941888748
     9    16   0.0961066507
    10    17   0.0987107110
    11    18   0.1024542703
    12    19   0.1027602317
    13    20   0.1037192756
    14    21   0.1051781002
    15    22   0.1075957928
    16    23   0.1107288746
    17    24   0.1124174272
    18    25   0.1170174931
    19    26   0.1186513371
    20    27   0.1192821633
    21    28   0.1227539054
    22    29   0.1261491879
    23    30   0.1285564623
    24    31   0.1316532836
    25    32   0.1353530169
    26    33   0.1357835106
    27    34   0.1389692142
    28    35   0.1415417670
    29    36   0.1419107908
    30    37   0.1424588952
    31    38   0.1487263498
    32    39   0.1525704672
    33    40   0.1570368652
    34    41   0.1571114741
    35    42   0.1594135961
    36    43   0.1596601523
    37    44   0.1616215718
    38    45   0.1644746771
    39    46   0.1654688246
    40    47   0.1689362554
    41    48   0.1717744947
    42    49   0.1764509030
    43    50   0.1779523005
    44    51   0.1784921870
    45    52   0.1801163516
    46    53   0.1865824275
    47    54   0.1893332489
    48    55   0.1913857332
    49    56   0.1937751769
    50    57   0.1945378653
    51    58   0.1971842904
    52    59   0.2000492908
    53    60   0.2017255813
    54    61   0.2033352469
    55    62   0.2078815072
    56    63   0.2088802474
    57    64   0.2126888503
    58    65   0.2132252162
    59    66   0.2162935516
    60    67   0.2224877032
    61    68   0.2231953733
    62    69   0.2283543537
    63    70   0.2286605676
    64    71   0.2304295800
    65    72   0.2335475835
    66    73   0.2360308080
    67    74   0.2370756992
    68    75   0.2399092957
    69    76   0.2424041384
    70    77   0.2446604380
    71    78   0.2467905194
    72    79   0.2501197090
    73    80   0.2503757640
    74    81   0.2546141308
    75    82   0.2555223730
    76    83   0.2594770394
    77    84   0.2599718072
    78    85   0.2632090862
    79    86   0.2636013475
    80    87   0.2659099309
    81    88   0.2675950690
    82    89   0.2690002318
    83    90   0.2698202472
    84    91   0.2710723337
    85    92   0.2743017542
    86    93   0.2793533312
    87    94   0.2797979342
    88    95   0.2811197151
    89    96   0.2868362976
    90    97   0.2908844819
    91    98   0.2925631422
    92    99   0.2969719793
    93   100   0.2979857854
    94   101   0.3014086323
    95   102   0.3022589368
    96   103   0.3038791525
    97   104   0.3057645288
    98   105   0.3077245320
    99   106   0.3112624315
   100   107   0.3140467118
   101   108   0.3144086020
   102   109   0.3168180557
   103   110   0.3176287680
   104   111   0.3194753655
   105   112   0.3222402375
   106   113   0.3268037858
   107   114   0.3281901180
   108   115   0.3320248678
   109   116   0.3331899531
   110   117   0.3342458585
   111   118   0.3397867556
   112   119   0.3402363308
   113   120   0.3408424237
   114   121   0.3440679777
   115   122   0.3446652237
   116   123   0.3475242962
   117   124   0.3525703857
   118   125   0.3537710882
   119   126   0.3552039250
   120   127   0.3593471664
   121   128   0.3655465303
   122   129   0.3661776318
   123   130   0.3669791492
   124   131   0.3680069831
   125   132   0.3708130670
   126   133   0.3730865862
   127   134   0.3773344206
 
 
 Summary:
 selected NO / added canonical / redundant / sum / all canonical:   588   127     0   715   850
 
 CPU time [min]:   741.498                   Wall time [min]:    30.485
 
 Number of occupied NOs:   104  ( 100.0 %)
 Number of virtual NOs:    715  (  84.1 %)
 
 Canonicalize virtual NOs...
 Canonicalize occupied NOs...
 Transform integrals to the canonical natural orbital basis...
 CPU time [min]:   743.351                   Wall time [min]:    30.566
 
 Construction of natural auxiliary function basis
 Threshold for NAFs:  0.1000000
 
 Number of natural auxiliary functions:    597   (  18.1 %)
 Transform integrals to the NAF basis...
 CPU time [min]:   744.697                   Wall time [min]:    30.666
 ============================================================================
 
 
 Construction of natural orbitals for root  3
 Threshold for occupied NOs: 0.0000000
 Threshold for virtual NOs:  0.0000750
 Singlet state
 
 Calculate CIS density matrix...
 Calculate (D) correction...
 Diagonalize the state-averaged density matrix...
 Number of selected occupied NOs:   104
 Number of selected virtual NOs:    589
 
 WARNING! thr_amp is too large!!!
 The min/max dominant virtual orbital indices in the CIS wavefunction:   64   64
 Coefficient threshold:   0.3500000000
 
 Add to the subspace the following virtual canonical orbitals:
 Orbital energy threshold:   0.1500000000
 Range:   0.0626888503  ---   0.3626888503
     #    MO    Orb. Energy
     1     4   0.0668928148
     2     5   0.0696257746
     3     6   0.0741068473
     4     7   0.0765930669
     5     8   0.0801835183
     6     9   0.0810702456
     7    10   0.0837286436
     8    11   0.0849129349
     9    12   0.0907623186
    10    13   0.0910698589
    11    14   0.0914916142
    12    15   0.0941888748
    13    16   0.0961066507
    14    17   0.0987107110
    15    18   0.1024542703
    16    19   0.1027602317
    17    20   0.1037192756
    18    21   0.1051781002
    19    22   0.1075957928
    20    23   0.1107288746
    21    24   0.1124174272
    22    25   0.1170174931
    23    26   0.1186513371
    24    27   0.1192821633
    25    28   0.1227539054
    26    29   0.1261491879
    27    30   0.1285564623
    28    31   0.1316532836
    29    32   0.1353530169
    30    33   0.1357835106
    31    34   0.1389692142
    32    35   0.1415417670
    33    36   0.1419107908
    34    37   0.1424588952
    35    38   0.1487263498
    36    39   0.1525704672
    37    40   0.1570368652
    38    41   0.1571114741
    39    42   0.1594135961
    40    43   0.1596601523
    41    44   0.1616215718
    42    45   0.1644746771
    43    46   0.1654688246
    44    47   0.1689362554
    45    48   0.1717744947
    46    49   0.1764509030
    47    50   0.1779523005
    48    51   0.1784921870
    49    52   0.1801163516
    50    53   0.1865824275
    51    54   0.1893332489
    52    55   0.1913857332
    53    56   0.1937751769
    54    57   0.1945378653
    55    58   0.1971842904
    56    59   0.2000492908
    57    60   0.2017255813
    58    61   0.2033352469
    59    62   0.2078815072
    60    63   0.2088802474
    61    64   0.2126888503
    62    65   0.2132252162
    63    66   0.2162935516
    64    67   0.2224877032
    65    68   0.2231953733
    66    69   0.2283543537
    67    70   0.2286605676
    68    71   0.2304295800
    69    72   0.2335475835
    70    73   0.2360308080
    71    74   0.2370756992
    72    75   0.2399092957
    73    76   0.2424041384
    74    77   0.2446604380
    75    78   0.2467905194
    76    79   0.2501197090
    77    80   0.2503757640
    78    81   0.2546141308
    79    82   0.2555223730
    80    83   0.2594770394
    81    84   0.2599718072
    82    85   0.2632090862
    83    86   0.2636013475
    84    87   0.2659099309
    85    88   0.2675950690
    86    89   0.2690002318
    87    90   0.2698202472
    88    91   0.2710723337
    89    92   0.2743017542
    90    93   0.2793533312
    91    94   0.2797979342
    92    95   0.2811197151
    93    96   0.2868362976
    94    97   0.2908844819
    95    98   0.2925631422
    96    99   0.2969719793
    97   100   0.2979857854
    98   101   0.3014086323
    99   102   0.3022589368
   100   103   0.3038791525
   101   104   0.3057645288
   102   105   0.3077245320
   103   106   0.3112624315
   104   107   0.3140467118
   105   108   0.3144086020
   106   109   0.3168180557
   107   110   0.3176287680
   108   111   0.3194753655
   109   112   0.3222402375
   110   113   0.3268037858
   111   114   0.3281901180
   112   115   0.3320248678
   113   116   0.3331899531
   114   117   0.3342458585
   115   118   0.3397867556
   116   119   0.3402363308
   117   120   0.3408424237
   118   121   0.3440679777
   119   122   0.3446652237
   120   123   0.3475242962
   121   124   0.3525703857
   122   125   0.3537710882
   123   126   0.3552039250
   124   127   0.3593471664
 
 
 Summary:
 selected NO / added canonical / redundant / sum / all canonical:   589   124     0   713   850
 
 CPU time [min]:   773.283                   Wall time [min]:    33.430
 
 Number of occupied NOs:   104  ( 100.0 %)
 Number of virtual NOs:    713  (  83.9 %)
 
 Canonicalize virtual NOs...
 Canonicalize occupied NOs...
 Transform integrals to the canonical natural orbital basis...
 CPU time [min]:   775.173                   Wall time [min]:    33.511
 
 Construction of natural auxiliary function basis
 Threshold for NAFs:  0.1000000
 
 Number of natural auxiliary functions:    595   (  18.0 %)
 Transform integrals to the NAF basis...
 CPU time [min]:   776.699                   Wall time [min]:    33.609
 ============================================================================
 
 
 Construction of natural orbitals for root  4
 Threshold for occupied NOs: 0.0000000
 Threshold for virtual NOs:  0.0000750
 Singlet state
 
 Calculate CIS density matrix...
 Calculate (D) correction...
 Diagonalize the state-averaged density matrix...
 Number of selected occupied NOs:   104
 Number of selected virtual NOs:    589
 
 WARNING! thr_amp is too large!!!
 The min/max dominant virtual orbital indices in the CIS wavefunction:   64   64
 Coefficient threshold:   0.3500000000
 
 Add to the subspace the following virtual canonical orbitals:
 Orbital energy threshold:   0.1500000000
 Range:   0.0626888503  ---   0.3626888503
     #    MO    Orb. Energy
     1     4   0.0668928148
     2     5   0.0696257746
     3     6   0.0741068473
     4     7   0.0765930669
     5     8   0.0801835183
     6     9   0.0810702456
     7    10   0.0837286436
     8    11   0.0849129349
     9    12   0.0907623186
    10    13   0.0910698589
    11    14   0.0914916142
    12    15   0.0941888748
    13    16   0.0961066507
    14    17   0.0987107110
    15    18   0.1024542703
    16    19   0.1027602317
    17    20   0.1037192756
    18    21   0.1051781002
    19    22   0.1075957928
    20    23   0.1107288746
    21    24   0.1124174272
    22    25   0.1170174931
    23    26   0.1186513371
    24    27   0.1192821633
    25    28   0.1227539054
    26    29   0.1261491879
    27    30   0.1285564623
    28    31   0.1316532836
    29    32   0.1353530169
    30    33   0.1357835106
    31    34   0.1389692142
    32    35   0.1415417670
    33    36   0.1419107908
    34    37   0.1424588952
    35    38   0.1487263498
    36    39   0.1525704672
    37    40   0.1570368652
    38    41   0.1571114741
    39    42   0.1594135961
    40    43   0.1596601523
    41    44   0.1616215718
    42    45   0.1644746771
    43    46   0.1654688246
    44    47   0.1689362554
    45    48   0.1717744947
    46    49   0.1764509030
    47    50   0.1779523005
    48    51   0.1784921870
    49    52   0.1801163516
    50    53   0.1865824275
    51    54   0.1893332489
    52    55   0.1913857332
    53    56   0.1937751769
    54    57   0.1945378653
    55    58   0.1971842904
    56    59   0.2000492908
    57    60   0.2017255813
    58    61   0.2033352469
    59    62   0.2078815072
    60    63   0.2088802474
    61    64   0.2126888503
    62    65   0.2132252162
    63    66   0.2162935516
    64    67   0.2224877032
    65    68   0.2231953733
    66    69   0.2283543537
    67    70   0.2286605676
    68    71   0.2304295800
    69    72   0.2335475835
    70    73   0.2360308080
    71    74   0.2370756992
    72    75   0.2399092957
    73    76   0.2424041384
    74    77   0.2446604380
    75    78   0.2467905194
    76    79   0.2501197090
    77    80   0.2503757640
    78    81   0.2546141308
    79    82   0.2555223730
    80    83   0.2594770394
    81    84   0.2599718072
    82    85   0.2632090862
    83    86   0.2636013475
    84    87   0.2659099309
    85    88   0.2675950690
    86    89   0.2690002318
    87    90   0.2698202472
    88    91   0.2710723337
    89    92   0.2743017542
    90    93   0.2793533312
    91    94   0.2797979342
    92    95   0.2811197151
    93    96   0.2868362976
    94    97   0.2908844819
    95    98   0.2925631422
    96    99   0.2969719793
    97   100   0.2979857854
    98   101   0.3014086323
    99   102   0.3022589368
   100   103   0.3038791525
   101   104   0.3057645288
   102   105   0.3077245320
   103   106   0.3112624315
   104   107   0.3140467118
   105   108   0.3144086020
   106   109   0.3168180557
   107   110   0.3176287680
   108   111   0.3194753655
   109   112   0.3222402375
   110   113   0.3268037858
   111   114   0.3281901180
   112   115   0.3320248678
   113   116   0.3331899531
   114   117   0.3342458585
   115   118   0.3397867556
   116   119   0.3402363308
   117   120   0.3408424237
   118   121   0.3440679777
   119   122   0.3446652237
   120   123   0.3475242962
   121   124   0.3525703857
   122   125   0.3537710882
   123   126   0.3552039250
   124   127   0.3593471664
 
 
 Summary:
 selected NO / added canonical / redundant / sum / all canonical:   589   124     0   713   850
 
 CPU time [min]:   803.655                   Wall time [min]:    36.234
 
 Number of occupied NOs:   104  ( 100.0 %)
 Number of virtual NOs:    713  (  83.9 %)
 
 Canonicalize virtual NOs...
 Canonicalize occupied NOs...
 Transform integrals to the canonical natural orbital basis...
 CPU time [min]:   805.506                   Wall time [min]:    36.316
 
 Construction of natural auxiliary function basis
 Threshold for NAFs:  0.1000000
 
 Number of natural auxiliary functions:    595   (  18.0 %)
 Transform integrals to the NAF basis...
 CPU time [min]:   806.987                   Wall time [min]:    36.410
 ============================================================================
 
 
 Construction of natural orbitals for root  5
 Threshold for occupied NOs: 0.0000000
 Threshold for virtual NOs:  0.0000750
 Singlet state
 
 Calculate CIS density matrix...
 Calculate (D) correction...
 Diagonalize the state-averaged density matrix...
 Number of selected occupied NOs:   104
 Number of selected virtual NOs:    590
 
 WARNING! thr_amp is too large!!!
 The min/max dominant virtual orbital indices in the CIS wavefunction:   64   64
 Coefficient threshold:   0.3500000000
 
 Add to the subspace the following virtual canonical orbitals:
 Orbital energy threshold:   0.1500000000
 Range:   0.0626888503  ---   0.3626888503
     #    MO    Orb. Energy
     1     4   0.0668928148
     2     5   0.0696257746
     3     6   0.0741068473
     4     7   0.0765930669
     5     8   0.0801835183
     6     9   0.0810702456
     7    10   0.0837286436
     8    11   0.0849129349
     9    12   0.0907623186
    10    13   0.0910698589
    11    14   0.0914916142
    12    15   0.0941888748
    13    16   0.0961066507
    14    17   0.0987107110
    15    18   0.1024542703
    16    19   0.1027602317
    17    20   0.1037192756
    18    21   0.1051781002
    19    22   0.1075957928
    20    23   0.1107288746
    21    24   0.1124174272
    22    25   0.1170174931
    23    26   0.1186513371
    24    27   0.1192821633
    25    28   0.1227539054
    26    29   0.1261491879
    27    30   0.1285564623
    28    31   0.1316532836
    29    32   0.1353530169
    30    33   0.1357835106
    31    34   0.1389692142
    32    35   0.1415417670
    33    36   0.1419107908
    34    37   0.1424588952
    35    38   0.1487263498
    36    39   0.1525704672
    37    40   0.1570368652
    38    41   0.1571114741
    39    42   0.1594135961
    40    43   0.1596601523
    41    44   0.1616215718
    42    45   0.1644746771
    43    46   0.1654688246
    44    47   0.1689362554
    45    48   0.1717744947
    46    49   0.1764509030
    47    50   0.1779523005
    48    51   0.1784921870
    49    52   0.1801163516
    50    53   0.1865824275
    51    54   0.1893332489
    52    55   0.1913857332
    53    56   0.1937751769
    54    57   0.1945378653
    55    58   0.1971842904
    56    59   0.2000492908
    57    60   0.2017255813
    58    61   0.2033352469
    59    62   0.2078815072
    60    63   0.2088802474
    61    64   0.2126888503
    62    65   0.2132252162
    63    66   0.2162935516
    64    67   0.2224877032
    65    68   0.2231953733
    66    69   0.2283543537
    67    70   0.2286605676
    68    71   0.2304295800
    69    72   0.2335475835
    70    73   0.2360308080
    71    74   0.2370756992
    72    75   0.2399092957
    73    76   0.2424041384
    74    77   0.2446604380
    75    78   0.2467905194
    76    79   0.2501197090
    77    80   0.2503757640
    78    81   0.2546141308
    79    82   0.2555223730
    80    83   0.2594770394
    81    84   0.2599718072
    82    85   0.2632090862
    83    86   0.2636013475
    84    87   0.2659099309
    85    88   0.2675950690
    86    89   0.2690002318
    87    90   0.2698202472
    88    91   0.2710723337
    89    92   0.2743017542
    90    93   0.2793533312
    91    94   0.2797979342
    92    95   0.2811197151
    93    96   0.2868362976
    94    97   0.2908844819
    95    98   0.2925631422
    96    99   0.2969719793
    97   100   0.2979857854
    98   101   0.3014086323
    99   102   0.3022589368
   100   103   0.3038791525
   101   104   0.3057645288
   102   105   0.3077245320
   103   106   0.3112624315
   104   107   0.3140467118
   105   108   0.3144086020
   106   109   0.3168180557
   107   110   0.3176287680
   108   111   0.3194753655
   109   112   0.3222402375
   110   113   0.3268037858
   111   114   0.3281901180
   112   115   0.3320248678
   113   116   0.3331899531
   114   117   0.3342458585
   115   118   0.3397867556
   116   119   0.3402363308
   117   120   0.3408424237
   118   121   0.3440679777
   119   122   0.3446652237
   120   123   0.3475242962
   121   124   0.3525703857
   122   125   0.3537710882
   123   126   0.3552039250
   124   127   0.3593471664
 
 
 Summary:
 selected NO / added canonical / redundant / sum / all canonical:   590   124     0   714   850
 
 CPU time [min]:   833.867                   Wall time [min]:    39.044
 
 Number of occupied NOs:   104  ( 100.0 %)
 Number of virtual NOs:    714  (  84.0 %)
 
 Canonicalize virtual NOs...
 Canonicalize occupied NOs...
 Transform integrals to the canonical natural orbital basis...
 CPU time [min]:   835.833                   Wall time [min]:    39.204
 
 Construction of natural auxiliary function basis
 Threshold for NAFs:  0.1000000
 
 Number of natural auxiliary functions:    596   (  18.0 %)
 Transform integrals to the NAF basis...
 CPU time [min]:   837.216                   Wall time [min]:    39.298
 ============================================================================
 
 
 Construction of natural orbitals for root  6
 Threshold for occupied NOs: 0.0000000
 Threshold for virtual NOs:  0.0000750
 Singlet state
 
 Calculate CIS density matrix...
 Calculate (D) correction...
 Diagonalize the state-averaged density matrix...
 Number of selected occupied NOs:   104
 Number of selected virtual NOs:    589
 
 WARNING! thr_amp is too large!!!
 The min/max dominant virtual orbital indices in the CIS wavefunction:   64   64
 Coefficient threshold:   0.3500000000
 
 Add to the subspace the following virtual canonical orbitals:
 Orbital energy threshold:   0.1500000000
 Range:   0.0626888503  ---   0.3626888503
     #    MO    Orb. Energy
     1     4   0.0668928148
     2     5   0.0696257746
     3     6   0.0741068473
     4     7   0.0765930669
     5     8   0.0801835183
     6     9   0.0810702456
     7    10   0.0837286436
     8    11   0.0849129349
     9    12   0.0907623186
    10    13   0.0910698589
    11    14   0.0914916142
    12    15   0.0941888748
    13    16   0.0961066507
    14    17   0.0987107110
    15    18   0.1024542703
    16    19   0.1027602317
    17    20   0.1037192756
    18    21   0.1051781002
    19    22   0.1075957928
    20    23   0.1107288746
    21    24   0.1124174272
    22    25   0.1170174931
    23    26   0.1186513371
    24    27   0.1192821633
    25    28   0.1227539054
    26    29   0.1261491879
    27    30   0.1285564623
    28    31   0.1316532836
    29    32   0.1353530169
    30    33   0.1357835106
    31    34   0.1389692142
    32    35   0.1415417670
    33    36   0.1419107908
    34    37   0.1424588952
    35    38   0.1487263498
    36    39   0.1525704672
    37    40   0.1570368652
    38    41   0.1571114741
    39    42   0.1594135961
    40    43   0.1596601523
    41    44   0.1616215718
    42    45   0.1644746771
    43    46   0.1654688246
    44    47   0.1689362554
    45    48   0.1717744947
    46    49   0.1764509030
    47    50   0.1779523005
    48    51   0.1784921870
    49    52   0.1801163516
    50    53   0.1865824275
    51    54   0.1893332489
    52    55   0.1913857332
    53    56   0.1937751769
    54    57   0.1945378653
    55    58   0.1971842904
    56    59   0.2000492908
    57    60   0.2017255813
    58    61   0.2033352469
    59    62   0.2078815072
    60    63   0.2088802474
    61    64   0.2126888503
    62    65   0.2132252162
    63    66   0.2162935516
    64    67   0.2224877032
    65    68   0.2231953733
    66    69   0.2283543537
    67    70   0.2286605676
    68    71   0.2304295800
    69    72   0.2335475835
    70    73   0.2360308080
    71    74   0.2370756992
    72    75   0.2399092957
    73    76   0.2424041384
    74    77   0.2446604380
    75    78   0.2467905194
    76    79   0.2501197090
    77    80   0.2503757640
    78    81   0.2546141308
    79    82   0.2555223730
    80    83   0.2594770394
    81    84   0.2599718072
    82    85   0.2632090862
    83    86   0.2636013475
    84    87   0.2659099309
    85    88   0.2675950690
    86    89   0.2690002318
    87    90   0.2698202472
    88    91   0.2710723337
    89    92   0.2743017542
    90    93   0.2793533312
    91    94   0.2797979342
    92    95   0.2811197151
    93    96   0.2868362976
    94    97   0.2908844819
    95    98   0.2925631422
    96    99   0.2969719793
    97   100   0.2979857854
    98   101   0.3014086323
    99   102   0.3022589368
   100   103   0.3038791525
   101   104   0.3057645288
   102   105   0.3077245320
   103   106   0.3112624315
   104   107   0.3140467118
   105   108   0.3144086020
   106   109   0.3168180557
   107   110   0.3176287680
   108   111   0.3194753655
   109   112   0.3222402375
   110   113   0.3268037858
   111   114   0.3281901180
   112   115   0.3320248678
   113   116   0.3331899531
   114   117   0.3342458585
   115   118   0.3397867556
   116   119   0.3402363308
   117   120   0.3408424237
   118   121   0.3440679777
   119   122   0.3446652237
   120   123   0.3475242962
   121   124   0.3525703857
   122   125   0.3537710882
   123   126   0.3552039250
   124   127   0.3593471664
 
 
 Summary:
 selected NO / added canonical / redundant / sum / all canonical:   589   124     0   713   850
 
 CPU time [min]:   864.940                   Wall time [min]:    41.962
 
 Number of occupied NOs:   104  ( 100.0 %)
 Number of virtual NOs:    713  (  83.9 %)
 
 Canonicalize virtual NOs...
 Canonicalize occupied NOs...
 Transform integrals to the canonical natural orbital basis...
 CPU time [min]:   866.829                   Wall time [min]:    42.045
 
 Construction of natural auxiliary function basis
 Threshold for NAFs:  0.1000000
 
 Number of natural auxiliary functions:    595   (  18.0 %)
 Transform integrals to the NAF basis...
 CPU time [min]:   868.377                   Wall time [min]:    42.140
 ============================================================================
 
 
 Construction of natural orbitals for root  7
 Threshold for occupied NOs: 0.0000000
 Threshold for virtual NOs:  0.0000750
 Singlet state
 
 Calculate CIS density matrix...
 Calculate (D) correction...
 Diagonalize the state-averaged density matrix...
 Number of selected occupied NOs:   104
 Number of selected virtual NOs:    594
 
 The min/max dominant virtual orbital indices in the CIS wavefunction:    2    7
 Coefficient threshold:   0.3500000000
 
 Add to the subspace the following virtual canonical orbitals:
 Orbital energy threshold:   0.1500000000
 Range:   0.0378102464  ---   0.2265930669
     #    MO    Orb. Energy
     1     1   0.0378102464
     2     2   0.0547933668
     3     3   0.0558429573
     4     4   0.0668928148
     5     5   0.0696257746
     6     6   0.0741068473
     7     7   0.0765930669
     8     8   0.0801835183
     9     9   0.0810702456
    10    10   0.0837286436
    11    11   0.0849129349
    12    12   0.0907623186
    13    13   0.0910698589
    14    14   0.0914916142
    15    15   0.0941888748
    16    16   0.0961066507
    17    17   0.0987107110
    18    18   0.1024542703
    19    19   0.1027602317
    20    20   0.1037192756
    21    21   0.1051781002
    22    22   0.1075957928
    23    23   0.1107288746
    24    24   0.1124174272
    25    25   0.1170174931
    26    26   0.1186513371
    27    27   0.1192821633
    28    28   0.1227539054
    29    29   0.1261491879
    30    30   0.1285564623
    31    31   0.1316532836
    32    32   0.1353530169
    33    33   0.1357835106
    34    34   0.1389692142
    35    35   0.1415417670
    36    36   0.1419107908
    37    37   0.1424588952
    38    38   0.1487263498
    39    39   0.1525704672
    40    40   0.1570368652
    41    41   0.1571114741
    42    42   0.1594135961
    43    43   0.1596601523
    44    44   0.1616215718
    45    45   0.1644746771
    46    46   0.1654688246
    47    47   0.1689362554
    48    48   0.1717744947
    49    49   0.1764509030
    50    50   0.1779523005
    51    51   0.1784921870
    52    52   0.1801163516
    53    53   0.1865824275
    54    54   0.1893332489
    55    55   0.1913857332
    56    56   0.1937751769
    57    57   0.1945378653
    58    58   0.1971842904
    59    59   0.2000492908
    60    60   0.2017255813
    61    61   0.2033352469
    62    62   0.2078815072
    63    63   0.2088802474
    64    64   0.2126888503
    65    65   0.2132252162
    66    66   0.2162935516
    67    67   0.2224877032
    68    68   0.2231953733
 
 
 Summary:
 selected NO / added canonical / redundant / sum / all canonical:   594    68     0   662   850
 
 CPU time [min]:   895.357                   Wall time [min]:    44.745
 
 Number of occupied NOs:   104  ( 100.0 %)
 Number of virtual NOs:    662  (  77.9 %)
 
 Canonicalize virtual NOs...
 Canonicalize occupied NOs...
 Transform integrals to the canonical natural orbital basis...
 CPU time [min]:   897.024                   Wall time [min]:    44.818
 
 Construction of natural auxiliary function basis
 Threshold for NAFs:  0.1000000
 
 Number of natural auxiliary functions:    564   (  17.1 %)
 Transform integrals to the NAF basis...
 CPU time [min]:   898.415                   Wall time [min]:    44.898
 ============================================================================
 
 
 Construction of natural orbitals for root  8
 Threshold for occupied NOs: 0.0000000
 Threshold for virtual NOs:  0.0000750
 Singlet state
 
 Calculate CIS density matrix...
 Calculate (D) correction...
 Diagonalize the state-averaged density matrix...
 Number of selected occupied NOs:   104
 Number of selected virtual NOs:    594
 
 WARNING! thr_amp is too large!!!
 The min/max dominant virtual orbital indices in the CIS wavefunction:    5    5
 Coefficient threshold:   0.3500000000
 
 Add to the subspace the following virtual canonical orbitals:
 Orbital energy threshold:   0.1500000000
 Range:   0.0378102464  ---   0.2196257746
     #    MO    Orb. Energy
     1     1   0.0378102464
     2     2   0.0547933668
     3     3   0.0558429573
     4     4   0.0668928148
     5     5   0.0696257746
     6     6   0.0741068473
     7     7   0.0765930669
     8     8   0.0801835183
     9     9   0.0810702456
    10    10   0.0837286436
    11    11   0.0849129349
    12    12   0.0907623186
    13    13   0.0910698589
    14    14   0.0914916142
    15    15   0.0941888748
    16    16   0.0961066507
    17    17   0.0987107110
    18    18   0.1024542703
    19    19   0.1027602317
    20    20   0.1037192756
    21    21   0.1051781002
    22    22   0.1075957928
    23    23   0.1107288746
    24    24   0.1124174272
    25    25   0.1170174931
    26    26   0.1186513371
    27    27   0.1192821633
    28    28   0.1227539054
    29    29   0.1261491879
    30    30   0.1285564623
    31    31   0.1316532836
    32    32   0.1353530169
    33    33   0.1357835106
    34    34   0.1389692142
    35    35   0.1415417670
    36    36   0.1419107908
    37    37   0.1424588952
    38    38   0.1487263498
    39    39   0.1525704672
    40    40   0.1570368652
    41    41   0.1571114741
    42    42   0.1594135961
    43    43   0.1596601523
    44    44   0.1616215718
    45    45   0.1644746771
    46    46   0.1654688246
    47    47   0.1689362554
    48    48   0.1717744947
    49    49   0.1764509030
    50    50   0.1779523005
    51    51   0.1784921870
    52    52   0.1801163516
    53    53   0.1865824275
    54    54   0.1893332489
    55    55   0.1913857332
    56    56   0.1937751769
    57    57   0.1945378653
    58    58   0.1971842904
    59    59   0.2000492908
    60    60   0.2017255813
    61    61   0.2033352469
    62    62   0.2078815072
    63    63   0.2088802474
    64    64   0.2126888503
    65    65   0.2132252162
    66    66   0.2162935516
 
 
 Summary:
 selected NO / added canonical / redundant / sum / all canonical:   594    66     0   660   850
 
 CPU time [min]:   925.781                   Wall time [min]:    47.568
 
 Number of occupied NOs:   104  ( 100.0 %)
 Number of virtual NOs:    660  (  77.6 %)
 
 Canonicalize virtual NOs...
 Canonicalize occupied NOs...
 Transform integrals to the canonical natural orbital basis...
 CPU time [min]:   927.502                   Wall time [min]:    47.642
 
 Construction of natural auxiliary function basis
 Threshold for NAFs:  0.1000000
 
 Number of natural auxiliary functions:    563   (  17.0 %)
 Transform integrals to the NAF basis...
 CPU time [min]:   928.944                   Wall time [min]:    47.738
 ============================================================================
 
 
 Construction of natural orbitals for root  9
 Threshold for occupied NOs: 0.0000000
 Threshold for virtual NOs:  0.0000750
 Singlet state
 
 Calculate CIS density matrix...
 Calculate (D) correction...
 Diagonalize the state-averaged density matrix...
 Number of selected occupied NOs:   104
 Number of selected virtual NOs:    595
 
 The min/max dominant virtual orbital indices in the CIS wavefunction:    5    5
 Coefficient threshold:   0.3500000000
 
 Add to the subspace the following virtual canonical orbitals:
 Orbital energy threshold:   0.1500000000
 Range:   0.0378102464  ---   0.2196257746
     #    MO    Orb. Energy
     1     1   0.0378102464
     2     2   0.0547933668
     3     3   0.0558429573
     4     4   0.0668928148
     5     5   0.0696257746
     6     6   0.0741068473
     7     7   0.0765930669
     8     8   0.0801835183
     9     9   0.0810702456
    10    10   0.0837286436
    11    11   0.0849129349
    12    12   0.0907623186
    13    13   0.0910698589
    14    14   0.0914916142
    15    15   0.0941888748
    16    16   0.0961066507
    17    17   0.0987107110
    18    18   0.1024542703
    19    19   0.1027602317
    20    20   0.1037192756
    21    21   0.1051781002
    22    22   0.1075957928
    23    23   0.1107288746
    24    24   0.1124174272
    25    25   0.1170174931
    26    26   0.1186513371
    27    27   0.1192821633
    28    28   0.1227539054
    29    29   0.1261491879
    30    30   0.1285564623
    31    31   0.1316532836
    32    32   0.1353530169
    33    33   0.1357835106
    34    34   0.1389692142
    35    35   0.1415417670
    36    36   0.1419107908
    37    37   0.1424588952
    38    38   0.1487263498
    39    39   0.1525704672
    40    40   0.1570368652
    41    41   0.1571114741
    42    42   0.1594135961
    43    43   0.1596601523
    44    44   0.1616215718
    45    45   0.1644746771
    46    46   0.1654688246
    47    47   0.1689362554
    48    48   0.1717744947
    49    49   0.1764509030
    50    50   0.1779523005
    51    51   0.1784921870
    52    52   0.1801163516
    53    53   0.1865824275
    54    54   0.1893332489
    55    55   0.1913857332
    56    56   0.1937751769
    57    57   0.1945378653
    58    58   0.1971842904
    59    59   0.2000492908
    60    60   0.2017255813
    61    61   0.2033352469
    62    62   0.2078815072
    63    63   0.2088802474
    64    64   0.2126888503
    65    65   0.2132252162
    66    66   0.2162935516
 
 
 Summary:
 selected NO / added canonical / redundant / sum / all canonical:   595    66     0   661   850
 
 CPU time [min]:   956.191                   Wall time [min]:    50.371
 
 Number of occupied NOs:   104  ( 100.0 %)
 Number of virtual NOs:    661  (  77.8 %)
 
 Canonicalize virtual NOs...
 Canonicalize occupied NOs...
 Transform integrals to the canonical natural orbital basis...
 CPU time [min]:   957.846                   Wall time [min]:    50.444
 
 Construction of natural auxiliary function basis
 Threshold for NAFs:  0.1000000
 
 Number of natural auxiliary functions:    564   (  17.1 %)
 Transform integrals to the NAF basis...
 CPU time [min]:   959.167                   Wall time [min]:    50.517
 ============================================================================
 
 
 Construction of natural orbitals for root 10
 Threshold for occupied NOs: 0.0000000
 Threshold for virtual NOs:  0.0000750
 Singlet state
 
 Calculate CIS density matrix...
 Calculate (D) correction...
 Diagonalize the state-averaged density matrix...
 Number of selected occupied NOs:   104
 Number of selected virtual NOs:    593
 
 WARNING! thr_amp is too large!!!
 The min/max dominant virtual orbital indices in the CIS wavefunction:    7    7
 Coefficient threshold:   0.3500000000
 
 Add to the subspace the following virtual canonical orbitals:
 Orbital energy threshold:   0.1500000000
 Range:   0.0378102464  ---   0.2265930669
     #    MO    Orb. Energy
     1     1   0.0378102464
     2     2   0.0547933668
     3     3   0.0558429573
     4     4   0.0668928148
     5     5   0.0696257746
     6     6   0.0741068473
     7     7   0.0765930669
     8     8   0.0801835183
     9     9   0.0810702456
    10    10   0.0837286436
    11    11   0.0849129349
    12    12   0.0907623186
    13    13   0.0910698589
    14    14   0.0914916142
    15    15   0.0941888748
    16    16   0.0961066507
    17    17   0.0987107110
    18    18   0.1024542703
    19    19   0.1027602317
    20    20   0.1037192756
    21    21   0.1051781002
    22    22   0.1075957928
    23    23   0.1107288746
    24    24   0.1124174272
    25    25   0.1170174931
    26    26   0.1186513371
    27    27   0.1192821633
    28    28   0.1227539054
    29    29   0.1261491879
    30    30   0.1285564623
    31    31   0.1316532836
    32    32   0.1353530169
    33    33   0.1357835106
    34    34   0.1389692142
    35    35   0.1415417670
    36    36   0.1419107908
    37    37   0.1424588952
    38    38   0.1487263498
    39    39   0.1525704672
    40    40   0.1570368652
    41    41   0.1571114741
    42    42   0.1594135961
    43    43   0.1596601523
    44    44   0.1616215718
    45    45   0.1644746771
    46    46   0.1654688246
    47    47   0.1689362554
    48    48   0.1717744947
    49    49   0.1764509030
    50    50   0.1779523005
    51    51   0.1784921870
    52    52   0.1801163516
    53    53   0.1865824275
    54    54   0.1893332489
    55    55   0.1913857332
    56    56   0.1937751769
    57    57   0.1945378653
    58    58   0.1971842904
    59    59   0.2000492908
    60    60   0.2017255813
    61    61   0.2033352469
    62    62   0.2078815072
    63    63   0.2088802474
    64    64   0.2126888503
    65    65   0.2132252162
    66    66   0.2162935516
    67    67   0.2224877032
    68    68   0.2231953733
 
 
 Summary:
 selected NO / added canonical / redundant / sum / all canonical:   593    68     0   661   850
 
 CPU time [min]:   987.491                   Wall time [min]:    53.191
 
 Number of occupied NOs:   104  ( 100.0 %)
 Number of virtual NOs:    661  (  77.8 %)
 
 Canonicalize virtual NOs...
 Canonicalize occupied NOs...
 Transform integrals to the canonical natural orbital basis...
 CPU time [min]:   989.163                   Wall time [min]:    53.264
 
 Construction of natural auxiliary function basis
 Threshold for NAFs:  0.1000000
 
 Number of natural auxiliary functions:    563   (  17.0 %)
 Transform integrals to the NAF basis...
 CPU time [min]:   990.568                   Wall time [min]:    53.340
 ============================================================================
 
 
 Construction of natural orbitals for root 11
 Threshold for occupied NOs: 0.0000000
 Threshold for virtual NOs:  0.0000750
 Singlet state
 
 Calculate CIS density matrix...
 Calculate (D) correction...
 Diagonalize the state-averaged density matrix...
 Number of selected occupied NOs:   104
 Number of selected virtual NOs:    589
 
 WARNING! thr_amp is too large!!!
 The min/max dominant virtual orbital indices in the CIS wavefunction:   70   70
 Coefficient threshold:   0.3500000000
 
 Add to the subspace the following virtual canonical orbitals:
 Orbital energy threshold:   0.1500000000
 Range:   0.0786605676  ---   0.3786605676
     #    MO    Orb. Energy
     1     8   0.0801835183
     2     9   0.0810702456
     3    10   0.0837286436
     4    11   0.0849129349
     5    12   0.0907623186
     6    13   0.0910698589
     7    14   0.0914916142
     8    15   0.0941888748
     9    16   0.0961066507
    10    17   0.0987107110
    11    18   0.1024542703
    12    19   0.1027602317
    13    20   0.1037192756
    14    21   0.1051781002
    15    22   0.1075957928
    16    23   0.1107288746
    17    24   0.1124174272
    18    25   0.1170174931
    19    26   0.1186513371
    20    27   0.1192821633
    21    28   0.1227539054
    22    29   0.1261491879
    23    30   0.1285564623
    24    31   0.1316532836
    25    32   0.1353530169
    26    33   0.1357835106
    27    34   0.1389692142
    28    35   0.1415417670
    29    36   0.1419107908
    30    37   0.1424588952
    31    38   0.1487263498
    32    39   0.1525704672
    33    40   0.1570368652
    34    41   0.1571114741
    35    42   0.1594135961
    36    43   0.1596601523
    37    44   0.1616215718
    38    45   0.1644746771
    39    46   0.1654688246
    40    47   0.1689362554
    41    48   0.1717744947
    42    49   0.1764509030
    43    50   0.1779523005
    44    51   0.1784921870
    45    52   0.1801163516
    46    53   0.1865824275
    47    54   0.1893332489
    48    55   0.1913857332
    49    56   0.1937751769
    50    57   0.1945378653
    51    58   0.1971842904
    52    59   0.2000492908
    53    60   0.2017255813
    54    61   0.2033352469
    55    62   0.2078815072
    56    63   0.2088802474
    57    64   0.2126888503
    58    65   0.2132252162
    59    66   0.2162935516
    60    67   0.2224877032
    61    68   0.2231953733
    62    69   0.2283543537
    63    70   0.2286605676
    64    71   0.2304295800
    65    72   0.2335475835
    66    73   0.2360308080
    67    74   0.2370756992
    68    75   0.2399092957
    69    76   0.2424041384
    70    77   0.2446604380
    71    78   0.2467905194
    72    79   0.2501197090
    73    80   0.2503757640
    74    81   0.2546141308
    75    82   0.2555223730
    76    83   0.2594770394
    77    84   0.2599718072
    78    85   0.2632090862
    79    86   0.2636013475
    80    87   0.2659099309
    81    88   0.2675950690
    82    89   0.2690002318
    83    90   0.2698202472
    84    91   0.2710723337
    85    92   0.2743017542
    86    93   0.2793533312
    87    94   0.2797979342
    88    95   0.2811197151
    89    96   0.2868362976
    90    97   0.2908844819
    91    98   0.2925631422
    92    99   0.2969719793
    93   100   0.2979857854
    94   101   0.3014086323
    95   102   0.3022589368
    96   103   0.3038791525
    97   104   0.3057645288
    98   105   0.3077245320
    99   106   0.3112624315
   100   107   0.3140467118
   101   108   0.3144086020
   102   109   0.3168180557
   103   110   0.3176287680
   104   111   0.3194753655
   105   112   0.3222402375
   106   113   0.3268037858
   107   114   0.3281901180
   108   115   0.3320248678
   109   116   0.3331899531
   110   117   0.3342458585
   111   118   0.3397867556
   112   119   0.3402363308
   113   120   0.3408424237
   114   121   0.3440679777
   115   122   0.3446652237
   116   123   0.3475242962
   117   124   0.3525703857
   118   125   0.3537710882
   119   126   0.3552039250
   120   127   0.3593471664
   121   128   0.3655465303
   122   129   0.3661776318
   123   130   0.3669791492
   124   131   0.3680069831
   125   132   0.3708130670
   126   133   0.3730865862
   127   134   0.3773344206
 
 
 Summary:
 selected NO / added canonical / redundant / sum / all canonical:   589   127     0   716   850
 
 CPU time [min]:  1018.369                   Wall time [min]:    56.008
 
 Number of occupied NOs:   104  ( 100.0 %)
 Number of virtual NOs:    716  (  84.2 %)
 
 Canonicalize virtual NOs...
 Canonicalize occupied NOs...
 Transform integrals to the canonical natural orbital basis...
 CPU time [min]:  1020.140                   Wall time [min]:    56.086
 
 Construction of natural auxiliary function basis
 Threshold for NAFs:  0.1000000
 
 Number of natural auxiliary functions:    597   (  18.1 %)
 Transform integrals to the NAF basis...
 CPU time [min]:  1021.600                   Wall time [min]:    56.175
 ============================================================================
 
 
 Construction of natural orbitals for root 12
 Threshold for occupied NOs: 0.0000000
 Threshold for virtual NOs:  0.0000750
 Singlet state
 
 Calculate CIS density matrix...
 Calculate (D) correction...
 Diagonalize the state-averaged density matrix...
 Number of selected occupied NOs:   104
 Number of selected virtual NOs:    589
 
 WARNING! thr_amp is too large!!!
 The min/max dominant virtual orbital indices in the CIS wavefunction:   79   79
 Coefficient threshold:   0.3500000000
 
 Add to the subspace the following virtual canonical orbitals:
 Orbital energy threshold:   0.1500000000
 Range:   0.1001197090  ---   0.4001197090
     #    MO    Orb. Energy
     1    18   0.1024542703
     2    19   0.1027602317
     3    20   0.1037192756
     4    21   0.1051781002
     5    22   0.1075957928
     6    23   0.1107288746
     7    24   0.1124174272
     8    25   0.1170174931
     9    26   0.1186513371
    10    27   0.1192821633
    11    28   0.1227539054
    12    29   0.1261491879
    13    30   0.1285564623
    14    31   0.1316532836
    15    32   0.1353530169
    16    33   0.1357835106
    17    34   0.1389692142
    18    35   0.1415417670
    19    36   0.1419107908
    20    37   0.1424588952
    21    38   0.1487263498
    22    39   0.1525704672
    23    40   0.1570368652
    24    41   0.1571114741
    25    42   0.1594135961
    26    43   0.1596601523
    27    44   0.1616215718
    28    45   0.1644746771
    29    46   0.1654688246
    30    47   0.1689362554
    31    48   0.1717744947
    32    49   0.1764509030
    33    50   0.1779523005
    34    51   0.1784921870
    35    52   0.1801163516
    36    53   0.1865824275
    37    54   0.1893332489
    38    55   0.1913857332
    39    56   0.1937751769
    40    57   0.1945378653
    41    58   0.1971842904
    42    59   0.2000492908
    43    60   0.2017255813
    44    61   0.2033352469
    45    62   0.2078815072
    46    63   0.2088802474
    47    64   0.2126888503
    48    65   0.2132252162
    49    66   0.2162935516
    50    67   0.2224877032
    51    68   0.2231953733
    52    69   0.2283543537
    53    70   0.2286605676
    54    71   0.2304295800
    55    72   0.2335475835
    56    73   0.2360308080
    57    74   0.2370756992
    58    75   0.2399092957
    59    76   0.2424041384
    60    77   0.2446604380
    61    78   0.2467905194
    62    79   0.2501197090
    63    80   0.2503757640
    64    81   0.2546141308
    65    82   0.2555223730
    66    83   0.2594770394
    67    84   0.2599718072
    68    85   0.2632090862
    69    86   0.2636013475
    70    87   0.2659099309
    71    88   0.2675950690
    72    89   0.2690002318
    73    90   0.2698202472
    74    91   0.2710723337
    75    92   0.2743017542
    76    93   0.2793533312
    77    94   0.2797979342
    78    95   0.2811197151
    79    96   0.2868362976
    80    97   0.2908844819
    81    98   0.2925631422
    82    99   0.2969719793
    83   100   0.2979857854
    84   101   0.3014086323
    85   102   0.3022589368
    86   103   0.3038791525
    87   104   0.3057645288
    88   105   0.3077245320
    89   106   0.3112624315
    90   107   0.3140467118
    91   108   0.3144086020
    92   109   0.3168180557
    93   110   0.3176287680
    94   111   0.3194753655
    95   112   0.3222402375
    96   113   0.3268037858
    97   114   0.3281901180
    98   115   0.3320248678
    99   116   0.3331899531
   100   117   0.3342458585
   101   118   0.3397867556
   102   119   0.3402363308
   103   120   0.3408424237
   104   121   0.3440679777
   105   122   0.3446652237
   106   123   0.3475242962
   107   124   0.3525703857
   108   125   0.3537710882
   109   126   0.3552039250
   110   127   0.3593471664
   111   128   0.3655465303
   112   129   0.3661776318
   113   130   0.3669791492
   114   131   0.3680069831
   115   132   0.3708130670
   116   133   0.3730865862
   117   134   0.3773344206
   118   135   0.3788358753
   119   136   0.3813075562
   120   137   0.3823697979
   121   138   0.3855994643
   122   139   0.3860215066
   123   140   0.3871899187
   124   141   0.3902386548
   125   142   0.3909187657
   126   143   0.3973915899
   127   144   0.3991395789
 
 
 Summary:
 selected NO / added canonical / redundant / sum / all canonical:   589   127     0   716   850
 
 CPU time [min]:  1048.580                   Wall time [min]:    58.810
 
 Number of occupied NOs:   104  ( 100.0 %)
 Number of virtual NOs:    716  (  84.2 %)
 
 Canonicalize virtual NOs...
 Canonicalize occupied NOs...
 Transform integrals to the canonical natural orbital basis...
 CPU time [min]:  1050.415                   Wall time [min]:    58.889
 
 Construction of natural auxiliary function basis
 Threshold for NAFs:  0.1000000
 
 Number of natural auxiliary functions:    597   (  18.1 %)
 Transform integrals to the NAF basis...
 CPU time [min]:  1051.845                   Wall time [min]:    58.976
 ============================================================================
 
 
 Construction of natural orbitals for root 13
 Threshold for occupied NOs: 0.0000000
 Threshold for virtual NOs:  0.0000750
 Singlet state
 
 Calculate CIS density matrix...
 Calculate (D) correction...
 Diagonalize the state-averaged density matrix...
 Number of selected occupied NOs:   104
 Number of selected virtual NOs:    598
 
 The min/max dominant virtual orbital indices in the CIS wavefunction:    1    1
 Coefficient threshold:   0.3500000000
 
 Add to the subspace the following virtual canonical orbitals:
 Orbital energy threshold:   0.1500000000
 Range:   0.0378102464  ---   0.1878102464
     #    MO    Orb. Energy
     1     1   0.0378102464
     2     2   0.0547933668
     3     3   0.0558429573
     4     4   0.0668928148
     5     5   0.0696257746
     6     6   0.0741068473
     7     7   0.0765930669
     8     8   0.0801835183
     9     9   0.0810702456
    10    10   0.0837286436
    11    11   0.0849129349
    12    12   0.0907623186
    13    13   0.0910698589
    14    14   0.0914916142
    15    15   0.0941888748
    16    16   0.0961066507
    17    17   0.0987107110
    18    18   0.1024542703
    19    19   0.1027602317
    20    20   0.1037192756
    21    21   0.1051781002
    22    22   0.1075957928
    23    23   0.1107288746
    24    24   0.1124174272
    25    25   0.1170174931
    26    26   0.1186513371
    27    27   0.1192821633
    28    28   0.1227539054
    29    29   0.1261491879
    30    30   0.1285564623
    31    31   0.1316532836
    32    32   0.1353530169
    33    33   0.1357835106
    34    34   0.1389692142
    35    35   0.1415417670
    36    36   0.1419107908
    37    37   0.1424588952
    38    38   0.1487263498
    39    39   0.1525704672
    40    40   0.1570368652
    41    41   0.1571114741
    42    42   0.1594135961
    43    43   0.1596601523
    44    44   0.1616215718
    45    45   0.1644746771
    46    46   0.1654688246
    47    47   0.1689362554
    48    48   0.1717744947
    49    49   0.1764509030
    50    50   0.1779523005
    51    51   0.1784921870
    52    52   0.1801163516
    53    53   0.1865824275
 
 
 Summary:
 selected NO / added canonical / redundant / sum / all canonical:   598    53     0   651   850
 
 CPU time [min]:  1078.947                   Wall time [min]:    61.671
 
 Number of occupied NOs:   104  ( 100.0 %)
 Number of virtual NOs:    651  (  76.6 %)
 
 Canonicalize virtual NOs...
 Canonicalize occupied NOs...
 Transform integrals to the canonical natural orbital basis...
 CPU time [min]:  1080.803                   Wall time [min]:    61.757
 
 Construction of natural auxiliary function basis
 Threshold for NAFs:  0.1000000
 
 Number of natural auxiliary functions:    557   (  16.9 %)
 Transform integrals to the NAF basis...
 CPU time [min]:  1081.978                   Wall time [min]:    61.822
 ============================================================================
 
 
 Construction of natural orbitals for root 14
 Threshold for occupied NOs: 0.0000000
 Threshold for virtual NOs:  0.0000750
 Singlet state
 
 Calculate CIS density matrix...
 Calculate (D) correction...
 Diagonalize the state-averaged density matrix...
 Number of selected occupied NOs:   104
 Number of selected virtual NOs:    594
 
 The min/max dominant virtual orbital indices in the CIS wavefunction:    1    1
 Coefficient threshold:   0.3500000000
 
 Add to the subspace the following virtual canonical orbitals:
 Orbital energy threshold:   0.1500000000
 Range:   0.0378102464  ---   0.1878102464
     #    MO    Orb. Energy
     1     1   0.0378102464
     2     2   0.0547933668
     3     3   0.0558429573
     4     4   0.0668928148
     5     5   0.0696257746
     6     6   0.0741068473
     7     7   0.0765930669
     8     8   0.0801835183
     9     9   0.0810702456
    10    10   0.0837286436
    11    11   0.0849129349
    12    12   0.0907623186
    13    13   0.0910698589
    14    14   0.0914916142
    15    15   0.0941888748
    16    16   0.0961066507
    17    17   0.0987107110
    18    18   0.1024542703
    19    19   0.1027602317
    20    20   0.1037192756
    21    21   0.1051781002
    22    22   0.1075957928
    23    23   0.1107288746
    24    24   0.1124174272
    25    25   0.1170174931
    26    26   0.1186513371
    27    27   0.1192821633
    28    28   0.1227539054
    29    29   0.1261491879
    30    30   0.1285564623
    31    31   0.1316532836
    32    32   0.1353530169
    33    33   0.1357835106
    34    34   0.1389692142
    35    35   0.1415417670
    36    36   0.1419107908
    37    37   0.1424588952
    38    38   0.1487263498
    39    39   0.1525704672
    40    40   0.1570368652
    41    41   0.1571114741
    42    42   0.1594135961
    43    43   0.1596601523
    44    44   0.1616215718
    45    45   0.1644746771
    46    46   0.1654688246
    47    47   0.1689362554
    48    48   0.1717744947
    49    49   0.1764509030
    50    50   0.1779523005
    51    51   0.1784921870
    52    52   0.1801163516
    53    53   0.1865824275
 
 
 Summary:
 selected NO / added canonical / redundant / sum / all canonical:   594    53     0   647   850
 
 CPU time [min]:  1108.975                   Wall time [min]:    64.454
 
 Number of occupied NOs:   104  ( 100.0 %)
 Number of virtual NOs:    647  (  76.1 %)
 
 Canonicalize virtual NOs...
 Canonicalize occupied NOs...
 Transform integrals to the canonical natural orbital basis...
 CPU time [min]:  1110.640                   Wall time [min]:    64.527
 
 Construction of natural auxiliary function basis
 Threshold for NAFs:  0.1000000
 
 Number of natural auxiliary functions:    555   (  16.8 %)
 Transform integrals to the NAF basis...
 CPU time [min]:  1111.781                   Wall time [min]:    64.597
 ============================================================================
 
 
 Construction of natural orbitals for root 15
 Threshold for occupied NOs: 0.0000000
 Threshold for virtual NOs:  0.0000750
 Singlet state
 
 Calculate CIS density matrix...
 Calculate (D) correction...
 Diagonalize the state-averaged density matrix...
 Number of selected occupied NOs:   104
 Number of selected virtual NOs:    597
 
 The min/max dominant virtual orbital indices in the CIS wavefunction:    7    7
 Coefficient threshold:   0.3500000000
 
 Add to the subspace the following virtual canonical orbitals:
 Orbital energy threshold:   0.1500000000
 Range:   0.0378102464  ---   0.2265930669
     #    MO    Orb. Energy
     1     1   0.0378102464
     2     2   0.0547933668
     3     3   0.0558429573
     4     4   0.0668928148
     5     5   0.0696257746
     6     6   0.0741068473
     7     7   0.0765930669
     8     8   0.0801835183
     9     9   0.0810702456
    10    10   0.0837286436
    11    11   0.0849129349
    12    12   0.0907623186
    13    13   0.0910698589
    14    14   0.0914916142
    15    15   0.0941888748
    16    16   0.0961066507
    17    17   0.0987107110
    18    18   0.1024542703
    19    19   0.1027602317
    20    20   0.1037192756
    21    21   0.1051781002
    22    22   0.1075957928
    23    23   0.1107288746
    24    24   0.1124174272
    25    25   0.1170174931
    26    26   0.1186513371
    27    27   0.1192821633
    28    28   0.1227539054
    29    29   0.1261491879
    30    30   0.1285564623
    31    31   0.1316532836
    32    32   0.1353530169
    33    33   0.1357835106
    34    34   0.1389692142
    35    35   0.1415417670
    36    36   0.1419107908
    37    37   0.1424588952
    38    38   0.1487263498
    39    39   0.1525704672
    40    40   0.1570368652
    41    41   0.1571114741
    42    42   0.1594135961
    43    43   0.1596601523
    44    44   0.1616215718
    45    45   0.1644746771
    46    46   0.1654688246
    47    47   0.1689362554
    48    48   0.1717744947
    49    49   0.1764509030
    50    50   0.1779523005
    51    51   0.1784921870
    52    52   0.1801163516
    53    53   0.1865824275
    54    54   0.1893332489
    55    55   0.1913857332
    56    56   0.1937751769
    57    57   0.1945378653
    58    58   0.1971842904
    59    59   0.2000492908
    60    60   0.2017255813
    61    61   0.2033352469
    62    62   0.2078815072
    63    63   0.2088802474
    64    64   0.2126888503
    65    65   0.2132252162
    66    66   0.2162935516
    67    67   0.2224877032
    68    68   0.2231953733
 
 
 Summary:
 selected NO / added canonical / redundant / sum / all canonical:   597    68     0   665   850
 
 CPU time [min]:  1139.107                   Wall time [min]:    67.245
 
 Number of occupied NOs:   104  ( 100.0 %)
 Number of virtual NOs:    665  (  78.2 %)
 
 Canonicalize virtual NOs...
 Canonicalize occupied NOs...
 Transform integrals to the canonical natural orbital basis...
 CPU time [min]:  1140.841                   Wall time [min]:    67.320
 
 Construction of natural auxiliary function basis
 Threshold for NAFs:  0.1000000
 
 Number of natural auxiliary functions:    566   (  17.1 %)
 Transform integrals to the NAF basis...
 CPU time [min]:  1142.123                   Wall time [min]:    67.397
 ============================================================================
 
 
 Construction of natural orbitals for root 16
 Threshold for occupied NOs: 0.0000000
 Threshold for virtual NOs:  0.0000750
 Singlet state
 
 Calculate CIS density matrix...
 Calculate (D) correction...
 Diagonalize the state-averaged density matrix...
 Number of selected occupied NOs:   104
 Number of selected virtual NOs:    597
 
 The min/max dominant virtual orbital indices in the CIS wavefunction:    4   13
 Coefficient threshold:   0.3500000000
 
 Add to the subspace the following virtual canonical orbitals:
 Orbital energy threshold:   0.1500000000
 Range:   0.0378102464  ---   0.2410698589
     #    MO    Orb. Energy
     1     1   0.0378102464
     2     2   0.0547933668
     3     3   0.0558429573
     4     4   0.0668928148
     5     5   0.0696257746
     6     6   0.0741068473
     7     7   0.0765930669
     8     8   0.0801835183
     9     9   0.0810702456
    10    10   0.0837286436
    11    11   0.0849129349
    12    12   0.0907623186
    13    13   0.0910698589
    14    14   0.0914916142
    15    15   0.0941888748
    16    16   0.0961066507
    17    17   0.0987107110
    18    18   0.1024542703
    19    19   0.1027602317
    20    20   0.1037192756
    21    21   0.1051781002
    22    22   0.1075957928
    23    23   0.1107288746
    24    24   0.1124174272
    25    25   0.1170174931
    26    26   0.1186513371
    27    27   0.1192821633
    28    28   0.1227539054
    29    29   0.1261491879
    30    30   0.1285564623
    31    31   0.1316532836
    32    32   0.1353530169
    33    33   0.1357835106
    34    34   0.1389692142
    35    35   0.1415417670
    36    36   0.1419107908
    37    37   0.1424588952
    38    38   0.1487263498
    39    39   0.1525704672
    40    40   0.1570368652
    41    41   0.1571114741
    42    42   0.1594135961
    43    43   0.1596601523
    44    44   0.1616215718
    45    45   0.1644746771
    46    46   0.1654688246
    47    47   0.1689362554
    48    48   0.1717744947
    49    49   0.1764509030
    50    50   0.1779523005
    51    51   0.1784921870
    52    52   0.1801163516
    53    53   0.1865824275
    54    54   0.1893332489
    55    55   0.1913857332
    56    56   0.1937751769
    57    57   0.1945378653
    58    58   0.1971842904
    59    59   0.2000492908
    60    60   0.2017255813
    61    61   0.2033352469
    62    62   0.2078815072
    63    63   0.2088802474
    64    64   0.2126888503
    65    65   0.2132252162
    66    66   0.2162935516
    67    67   0.2224877032
    68    68   0.2231953733
    69    69   0.2283543537
    70    70   0.2286605676
    71    71   0.2304295800
    72    72   0.2335475835
    73    73   0.2360308080
    74    74   0.2370756992
    75    75   0.2399092957
 
 
 Summary:
 selected NO / added canonical / redundant / sum / all canonical:   597    75     0   672   850
 
 CPU time [min]:  1171.904                   Wall time [min]:    70.149
 
 Number of occupied NOs:   104  ( 100.0 %)
 Number of virtual NOs:    672  (  79.1 %)
 
 Canonicalize virtual NOs...
 Canonicalize occupied NOs...
 Transform integrals to the canonical natural orbital basis...
 CPU time [min]:  1173.646                   Wall time [min]:    70.225
 
 Construction of natural auxiliary function basis
 Threshold for NAFs:  0.1000000
 
 Number of natural auxiliary functions:    570   (  17.3 %)
 Transform integrals to the NAF basis...
 CPU time [min]:  1174.957                   Wall time [min]:    70.310
 ============================================================================
 
 
 Construction of natural orbitals for root 17
 Threshold for occupied NOs: 0.0000000
 Threshold for virtual NOs:  0.0000750
 Singlet state
 
 Calculate CIS density matrix...
 Calculate (D) correction...
 Diagonalize the state-averaged density matrix...
 Number of selected occupied NOs:   104
 Number of selected virtual NOs:    595
 
 The min/max dominant virtual orbital indices in the CIS wavefunction:   22   22
 Coefficient threshold:   0.3500000000
 
 Add to the subspace the following virtual canonical orbitals:
 Orbital energy threshold:   0.1500000000
 Range:   0.0378102464  ---   0.2575957928
     #    MO    Orb. Energy
     1     1   0.0378102464
     2     2   0.0547933668
     3     3   0.0558429573
     4     4   0.0668928148
     5     5   0.0696257746
     6     6   0.0741068473
     7     7   0.0765930669
     8     8   0.0801835183
     9     9   0.0810702456
    10    10   0.0837286436
    11    11   0.0849129349
    12    12   0.0907623186
    13    13   0.0910698589
    14    14   0.0914916142
    15    15   0.0941888748
    16    16   0.0961066507
    17    17   0.0987107110
    18    18   0.1024542703
    19    19   0.1027602317
    20    20   0.1037192756
    21    21   0.1051781002
    22    22   0.1075957928
    23    23   0.1107288746
    24    24   0.1124174272
    25    25   0.1170174931
    26    26   0.1186513371
    27    27   0.1192821633
    28    28   0.1227539054
    29    29   0.1261491879
    30    30   0.1285564623
    31    31   0.1316532836
    32    32   0.1353530169
    33    33   0.1357835106
    34    34   0.1389692142
    35    35   0.1415417670
    36    36   0.1419107908
    37    37   0.1424588952
    38    38   0.1487263498
    39    39   0.1525704672
    40    40   0.1570368652
    41    41   0.1571114741
    42    42   0.1594135961
    43    43   0.1596601523
    44    44   0.1616215718
    45    45   0.1644746771
    46    46   0.1654688246
    47    47   0.1689362554
    48    48   0.1717744947
    49    49   0.1764509030
    50    50   0.1779523005
    51    51   0.1784921870
    52    52   0.1801163516
    53    53   0.1865824275
    54    54   0.1893332489
    55    55   0.1913857332
    56    56   0.1937751769
    57    57   0.1945378653
    58    58   0.1971842904
    59    59   0.2000492908
    60    60   0.2017255813
    61    61   0.2033352469
    62    62   0.2078815072
    63    63   0.2088802474
    64    64   0.2126888503
    65    65   0.2132252162
    66    66   0.2162935516
    67    67   0.2224877032
    68    68   0.2231953733
    69    69   0.2283543537
    70    70   0.2286605676
    71    71   0.2304295800
    72    72   0.2335475835
    73    73   0.2360308080
    74    74   0.2370756992
    75    75   0.2399092957
    76    76   0.2424041384
    77    77   0.2446604380
    78    78   0.2467905194
    79    79   0.2501197090
    80    80   0.2503757640
    81    81   0.2546141308
    82    82   0.2555223730
 
 
 Summary:
 selected NO / added canonical / redundant / sum / all canonical:   595    82     0   677   850
 
 CPU time [min]:  1203.922                   Wall time [min]:    72.970
 
 Number of occupied NOs:   104  ( 100.0 %)
 Number of virtual NOs:    677  (  79.6 %)
 
 Canonicalize virtual NOs...
 Canonicalize occupied NOs...
 Transform integrals to the canonical natural orbital basis...
 CPU time [min]:  1205.695                   Wall time [min]:    73.046
 
 Construction of natural auxiliary function basis
 Threshold for NAFs:  0.1000000
 
 Number of natural auxiliary functions:    576   (  17.4 %)
 Transform integrals to the NAF basis...
 CPU time [min]:  1206.989                   Wall time [min]:    73.121
 ============================================================================
 
 
 Construction of natural orbitals for root 18
 Threshold for occupied NOs: 0.0000000
 Threshold for virtual NOs:  0.0000750
 Singlet state
 
 Calculate CIS density matrix...
 Calculate (D) correction...
 Diagonalize the state-averaged density matrix...
 Number of selected occupied NOs:   104
 Number of selected virtual NOs:    599
 
 The min/max dominant virtual orbital indices in the CIS wavefunction:    5   19
 Coefficient threshold:   0.3500000000
 
 Add to the subspace the following virtual canonical orbitals:
 Orbital energy threshold:   0.1500000000
 Range:   0.0378102464  ---   0.2527602317
     #    MO    Orb. Energy
     1     1   0.0378102464
     2     2   0.0547933668
     3     3   0.0558429573
     4     4   0.0668928148
     5     5   0.0696257746
     6     6   0.0741068473
     7     7   0.0765930669
     8     8   0.0801835183
     9     9   0.0810702456
    10    10   0.0837286436
    11    11   0.0849129349
    12    12   0.0907623186
    13    13   0.0910698589
    14    14   0.0914916142
    15    15   0.0941888748
    16    16   0.0961066507
    17    17   0.0987107110
    18    18   0.1024542703
    19    19   0.1027602317
    20    20   0.1037192756
    21    21   0.1051781002
    22    22   0.1075957928
    23    23   0.1107288746
    24    24   0.1124174272
    25    25   0.1170174931
    26    26   0.1186513371
    27    27   0.1192821633
    28    28   0.1227539054
    29    29   0.1261491879
    30    30   0.1285564623
    31    31   0.1316532836
    32    32   0.1353530169
    33    33   0.1357835106
    34    34   0.1389692142
    35    35   0.1415417670
    36    36   0.1419107908
    37    37   0.1424588952
    38    38   0.1487263498
    39    39   0.1525704672
    40    40   0.1570368652
    41    41   0.1571114741
    42    42   0.1594135961
    43    43   0.1596601523
    44    44   0.1616215718
    45    45   0.1644746771
    46    46   0.1654688246
    47    47   0.1689362554
    48    48   0.1717744947
    49    49   0.1764509030
    50    50   0.1779523005
    51    51   0.1784921870
    52    52   0.1801163516
    53    53   0.1865824275
    54    54   0.1893332489
    55    55   0.1913857332
    56    56   0.1937751769
    57    57   0.1945378653
    58    58   0.1971842904
    59    59   0.2000492908
    60    60   0.2017255813
    61    61   0.2033352469
    62    62   0.2078815072
    63    63   0.2088802474
    64    64   0.2126888503
    65    65   0.2132252162
    66    66   0.2162935516
    67    67   0.2224877032
    68    68   0.2231953733
    69    69   0.2283543537
    70    70   0.2286605676
    71    71   0.2304295800
    72    72   0.2335475835
    73    73   0.2360308080
    74    74   0.2370756992
    75    75   0.2399092957
    76    76   0.2424041384
    77    77   0.2446604380
    78    78   0.2467905194
    79    79   0.2501197090
    80    80   0.2503757640
 
 
 Summary:
 selected NO / added canonical / redundant / sum / all canonical:   599    80     0   679   850
 
 CPU time [min]:  1235.183                   Wall time [min]:    75.892
 
 Number of occupied NOs:   104  ( 100.0 %)
 Number of virtual NOs:    679  (  79.9 %)
 
 Canonicalize virtual NOs...
 Canonicalize occupied NOs...
 Transform integrals to the canonical natural orbital basis...
 CPU time [min]:  1236.933                   Wall time [min]:    75.968
 
 Construction of natural auxiliary function basis
 Threshold for NAFs:  0.1000000
 
 Number of natural auxiliary functions:    576   (  17.4 %)
 Transform integrals to the NAF basis...
 CPU time [min]:  1238.229                   Wall time [min]:    76.041
 ============================================================================
 
 
 Construction of natural orbitals for root 19
 Threshold for occupied NOs: 0.0000000
 Threshold for virtual NOs:  0.0000750
 Singlet state
 
 Calculate CIS density matrix...
 Calculate (D) correction...
 Diagonalize the state-averaged density matrix...
 Number of selected occupied NOs:   104
 Number of selected virtual NOs:    596
 
 The min/max dominant virtual orbital indices in the CIS wavefunction:   20   20
 Coefficient threshold:   0.3500000000
 
 Add to the subspace the following virtual canonical orbitals:
 Orbital energy threshold:   0.1500000000
 Range:   0.0378102464  ---   0.2537192756
     #    MO    Orb. Energy
     1     1   0.0378102464
     2     2   0.0547933668
     3     3   0.0558429573
     4     4   0.0668928148
     5     5   0.0696257746
     6     6   0.0741068473
     7     7   0.0765930669
     8     8   0.0801835183
     9     9   0.0810702456
    10    10   0.0837286436
    11    11   0.0849129349
    12    12   0.0907623186
    13    13   0.0910698589
    14    14   0.0914916142
    15    15   0.0941888748
    16    16   0.0961066507
    17    17   0.0987107110
    18    18   0.1024542703
    19    19   0.1027602317
    20    20   0.1037192756
    21    21   0.1051781002
    22    22   0.1075957928
    23    23   0.1107288746
    24    24   0.1124174272
    25    25   0.1170174931
    26    26   0.1186513371
    27    27   0.1192821633
    28    28   0.1227539054
    29    29   0.1261491879
    30    30   0.1285564623
    31    31   0.1316532836
    32    32   0.1353530169
    33    33   0.1357835106
    34    34   0.1389692142
    35    35   0.1415417670
    36    36   0.1419107908
    37    37   0.1424588952
    38    38   0.1487263498
    39    39   0.1525704672
    40    40   0.1570368652
    41    41   0.1571114741
    42    42   0.1594135961
    43    43   0.1596601523
    44    44   0.1616215718
    45    45   0.1644746771
    46    46   0.1654688246
    47    47   0.1689362554
    48    48   0.1717744947
    49    49   0.1764509030
    50    50   0.1779523005
    51    51   0.1784921870
    52    52   0.1801163516
    53    53   0.1865824275
    54    54   0.1893332489
    55    55   0.1913857332
    56    56   0.1937751769
    57    57   0.1945378653
    58    58   0.1971842904
    59    59   0.2000492908
    60    60   0.2017255813
    61    61   0.2033352469
    62    62   0.2078815072
    63    63   0.2088802474
    64    64   0.2126888503
    65    65   0.2132252162
    66    66   0.2162935516
    67    67   0.2224877032
    68    68   0.2231953733
    69    69   0.2283543537
    70    70   0.2286605676
    71    71   0.2304295800
    72    72   0.2335475835
    73    73   0.2360308080
    74    74   0.2370756992
    75    75   0.2399092957
    76    76   0.2424041384
    77    77   0.2446604380
    78    78   0.2467905194
    79    79   0.2501197090
    80    80   0.2503757640
 
 
 Summary:
 selected NO / added canonical / redundant / sum / all canonical:   596    80     0   676   850
 
 CPU time [min]:  1265.989                   Wall time [min]:    78.722
 
 Number of occupied NOs:   104  ( 100.0 %)
 Number of virtual NOs:    676  (  79.5 %)
 
 Canonicalize virtual NOs...
 Canonicalize occupied NOs...
 Transform integrals to the canonical natural orbital basis...
 CPU time [min]:  1267.821                   Wall time [min]:    78.803
 
 Construction of natural auxiliary function basis
 Threshold for NAFs:  0.1000000
 
 Number of natural auxiliary functions:    574   (  17.4 %)
 Transform integrals to the NAF basis...
 CPU time [min]:  1269.123                   Wall time [min]:    78.880
 ============================================================================
 
 
 Retrieve a J_ai^Q fitted MO integral list...
 Retrieve a J_ij^Q fitted MO integral list in upper triangle form...
 Retrieve a J_ab^Q fitted MO integral list in upper triangle form...
 Unpack the upper triangle lists
 
 Starting DF-CC2 iteration for root  1
 
 Iteration   1
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.226422106        -6.5349672             0.3752706
 ============================================================================
 CPU time [min]:  1284.887                   Wall time [min]:    81.320
 
 Iteration   2
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.511281050        -0.2848589             0.2316638
 ============================================================================
 CPU time [min]:  1300.916                   Wall time [min]:    84.108
 
 Iteration   3
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.883807680        -0.3725266             0.1433565
 ============================================================================
 CPU time [min]:  1317.178                   Wall time [min]:    87.223
 
 Iteration   4
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.165604501        -0.2817968             0.0703003
 ============================================================================
 CPU time [min]:  1333.138                   Wall time [min]:    89.827
 
 Iteration   5
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.156541388         0.0090631             0.0482676
 ============================================================================
 CPU time [min]:  1349.469                   Wall time [min]:    92.979
 
 Iteration   6
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.249821728        -0.0932803             0.0310472
 ============================================================================
 CPU time [min]:  1365.286                   Wall time [min]:    95.599
 
 Iteration   7
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.198344557         0.0514772             0.0309069
 ============================================================================
 CPU time [min]:  1380.904                   Wall time [min]:    98.242
 
 Iteration   8
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.226636996        -0.0282924             0.0211716
 ============================================================================
 CPU time [min]:  1396.468                   Wall time [min]:   100.770
 
 Iteration   9
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.239824163        -0.0131872             0.0161686
 ============================================================================
 CPU time [min]:  1412.108                   Wall time [min]:   103.529
 
 Iteration  10
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.247447532        -0.0076234             0.0135299
 ============================================================================
 CPU time [min]:  1427.635                   Wall time [min]:   106.102
 
 Iteration  11
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.253165008        -0.0057175             0.0104773
 ============================================================================
 CPU time [min]:  1443.471                   Wall time [min]:   108.653
 
 Iteration  12
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.260687477        -0.0075225             0.0065740
 ============================================================================
 CPU time [min]:  1459.055                   Wall time [min]:   111.171
 
 Iteration  13
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265716341        -0.0050289             0.0032316
 ============================================================================
 CPU time [min]:  1474.606                   Wall time [min]:   113.872
 
 Iteration  14
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267494898        -0.0017786             0.0016880
 ============================================================================
 CPU time [min]:  1490.302                   Wall time [min]:   116.485
 
 Iteration  15
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268087012        -0.0005921             0.0011228
 ============================================================================
 CPU time [min]:  1505.737                   Wall time [min]:   119.000
 
 Iteration  16
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267971144         0.0001159             0.0007519
 ============================================================================
 CPU time [min]:  1521.229                   Wall time [min]:   121.508
 
 Iteration  17
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268100804        -0.0001297             0.0005711
 ============================================================================
 CPU time [min]:  1537.369                   Wall time [min]:   124.626
 
 Iteration  18
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268066068         0.0000347             0.0004527
 ============================================================================
 CPU time [min]:  1552.956                   Wall time [min]:   127.205
 
 Iteration  19
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268158285        -0.0000922             0.0004050
 ============================================================================
 CPU time [min]:  1568.510                   Wall time [min]:   129.751
 
 Iteration  20
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268172910        -0.0000146             0.0003826
 ============================================================================
 CPU time [min]:  1584.631                   Wall time [min]:   132.807
 
 Iteration  21
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268168992         0.0000039             0.0003067
 ============================================================================
 CPU time [min]:  1600.494                   Wall time [min]:   135.590
 
 Iteration  22
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268145094         0.0000239             0.0002392
 ============================================================================
 CPU time [min]:  1616.069                   Wall time [min]:   138.300
 
 Iteration  23
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268161832        -0.0000167             0.0001645
 ============================================================================
 CPU time [min]:  1632.172                   Wall time [min]:   141.388
 
 Iteration  24
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268155885         0.0000059             0.0001354
 ============================================================================
 CPU time [min]:  1647.886                   Wall time [min]:   143.988
 
 Iteration  25
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268149513         0.0000064             0.0001111
 ============================================================================
 CPU time [min]:  1663.842                   Wall time [min]:   146.953
 
 Iteration  26
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268131969         0.0000175             0.0000841
 ============================================================================
 CPU time [min]:  1679.695                   Wall time [min]:   149.745
 
 Iteration  27
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268131947         0.0000000             0.0000643
 ============================================================================
 CPU time [min]:  1695.409                   Wall time [min]:   152.578
 
 Iteration  28
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268138020        -0.0000061             0.0000407
 ============================================================================
 CPU time [min]:  1711.258                   Wall time [min]:   155.327
 
 Iteration  29
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268149672        -0.0000117             0.0000237
 ============================================================================
 CPU time [min]:  1727.177                   Wall time [min]:   158.097
 
 Iteration  30
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268154054        -0.0000044             0.0000148
 ============================================================================
 CPU time [min]:  1743.121                   Wall time [min]:   160.788
 
 Iteration  31
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268154141        -0.0000001             0.0000102
 ============================================================================
 CPU time [min]:  1758.907                   Wall time [min]:   163.537
 
 Iteration  32
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268153454         0.0000007             0.0000079
 ============================================================================
 CPU time [min]:  1774.701                   Wall time [min]:   166.178
 
 Iteration  33
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268153988        -0.0000005             0.0000069
 ============================================================================
 CPU time [min]:  1790.816                   Wall time [min]:   169.174
 
 Iteration  34
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268154554        -0.0000006             0.0000061
 ============================================================================
 CPU time [min]:  1806.653                   Wall time [min]:   171.680
 
 Iteration  35
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268154238         0.0000003             0.0000054
 ============================================================================
 CPU time [min]:  1822.422                   Wall time [min]:   174.257
 
 Iteration  36
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268152695         0.0000015             0.0000045
 ============================================================================
 CPU time [min]:  1838.234                   Wall time [min]:   176.908
 
 Iteration  37
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268151864         0.0000008             0.0000040
 ============================================================================
 CPU time [min]:  1854.216                   Wall time [min]:   179.827
 
 Iteration  38
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268151643         0.0000002             0.0000033
 ============================================================================
 CPU time [min]:  1869.870                   Wall time [min]:   182.490
 
 Iteration  39
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268152111        -0.0000005             0.0000025
 ============================================================================
 CPU time [min]:  1885.509                   Wall time [min]:   185.098
 
 Iteration  40
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268152491        -0.0000004             0.0000019
 ============================================================================
 CPU time [min]:  1901.055                   Wall time [min]:   187.845
 
 Iteration  41
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268152795        -0.0000003             0.0000014
 ============================================================================
 CPU time [min]:  1916.677                   Wall time [min]:   190.556
 
 Iteration  42
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268153031        -0.0000002             0.0000009
 ============================================================================
 CPU time [min]:  1932.528                   Wall time [min]:   193.482
 
 The CC2 iteration has converged in 42 steps.
 
 Final result in atomic units for root  1:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total MP2 energy:              -7713.226422106306
 MP2 correlation energy:           -6.534967179477
 Total CC2 energy:              -7714.268153031173
 CC2 correlation energy:           -7.576698104344
 
 ============================================================================
 
 Calculate intermediates and store those on disk
 for excited state calculations...
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 ============================================================================
 
 Transform the CIS amplitudes to the natural basis...
 
 Calculate pre-optimized initial guesses for cc2 calculations
 Incore algorithm
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.243453  1
 
 Threshold for this macro iteration:   0.1887238921
 
                       Excitation           Energy                Norm of
 Iteration  1         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.243453368         0.1887239             0.0996119
 ============================================================================
  1/ 1 states have converged.
 
 CPU time [min]:  1980.210                   Wall time [min]:   201.973
 
 
 The micro iteration of pre-optimization has converged in  1 steps.
 
 
 ============================================================================
 Restart
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.232373  1
 
 Threshold for this macro iteration:   0.0110806819
 
                       Excitation           Energy                Norm of
 Iteration  2         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.232372686        -0.0110807             0.1136187
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2012.175                   Wall time [min]:   207.139
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.748344     0.129318  1
     0.720074     0.344411  2
 
                       Excitation           Energy                Norm of
 Iteration  3         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.129318493        -0.1030542             0.1557953
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2043.906                   Wall time [min]:   212.343
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.381418     0.051428  1
     0.900575     0.238573  2
     0.264265     0.620806  3
 
                       Excitation           Energy                Norm of
 Iteration  4         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.238573108         0.1092546             0.1232274
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2075.816                   Wall time [min]:   217.642
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.246609     0.013976  1
     0.752791     0.177857  2
     0.626066     0.325531  3
     0.142899     0.853744  4
 
                       Excitation           Energy                Norm of
 Iteration  5         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.177857487        -0.0607156             0.1669584
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2107.485                   Wall time [min]:   222.884
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.125892    -0.034238  1
     0.414666     0.089554  2
     0.871798     0.237696  3
     0.303315     0.523928  4
     0.079437     0.996957  5
 
                       Excitation           Energy                Norm of
 Iteration  6         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.237696053         0.0598386             0.1099320
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2139.277                   Wall time [min]:   228.031
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.094596    -0.053918  1
     0.358566     0.066907  2
     0.801922     0.211467  3
     0.489009     0.337890  4
     0.185549     0.732171  5
     0.028066     1.177919  6
 
                       Excitation           Energy                Norm of
 Iteration  7         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.211467191        -0.0262289             0.0810367
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2170.744                   Wall time [min]:   233.038
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.092667    -0.054351  1
     0.329993     0.058843  2
     0.309866     0.140227  3
     0.829240     0.230376  4
     0.366405     0.413388  5
     0.149106     0.802381  6
     0.014761     1.329648  7
 
                       Excitation           Energy                Norm of
 Iteration  8         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.230376054         0.0189089             0.1028671
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2202.701                   Wall time [min]:   238.452
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.083901    -0.062799  1
     0.331713     0.058845  2
     0.161167     0.090216  3
     0.712374     0.202443  4
     0.573798     0.284162  5
     0.255572     0.521839  6
     0.119272     0.848999  7
     0.013531     1.342485  8
 
                       Excitation           Energy                Norm of
 Iteration  9         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.202443335        -0.0279327             0.1066794
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2234.391                   Wall time [min]:   243.368
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.074986    -0.067868  1
     0.313472     0.050885  2
     0.137815     0.089966  3
     0.274371     0.133840  4
     0.817706     0.224387  5
     0.406784     0.368310  6
     0.177593     0.700360  7
     0.060316     0.956779  8
     0.012689     1.348108  9
 
                       Excitation           Energy                Norm of
 Iteration 10         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.224386874         0.0219435             0.0949990
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2266.220                   Wall time [min]:   248.468
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.070765    -0.069129  1
     0.155202     0.014453  2
     0.338578     0.071280  3
     0.057816     0.097670  4
     0.727414     0.204760  5
     0.548458     0.282766  6
     0.266665     0.463009  7
     0.149917     0.790947  8
     0.016864     1.084361  9
     0.012210     1.371186 10
 
                       Excitation           Energy                Norm of
 Iteration 11         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.204760137        -0.0196267             0.0777955
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2298.341                   Wall time [min]:   254.055
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.071010    -0.069016  1
     0.070022    -0.017982  2
     0.349165     0.061291  3
     0.028950     0.097293  4
     0.299827     0.166362  5
     0.759413     0.224213  6
     0.431910     0.346075  7
     0.174344     0.570536  8
     0.129964     0.832340  9
     0.003785     1.125971 10
     0.007811     1.471637 11
 
                       Excitation           Energy                Norm of
 Iteration 12         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.224212667         0.0194525             0.1136865
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2330.102                   Wall time [min]:   259.258
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.071015    -0.069204  1
     0.047831    -0.029401  2
     0.330511     0.054836  3
     0.074775     0.096861  4
     0.188483     0.105009  5
     0.742626     0.207701  6
     0.514176     0.285800  7
     0.277846     0.434050  8
     0.143492     0.706185  9
     0.090469     0.892714 10
     0.004276     1.125981 11
     0.004511     1.581478 12
 
                       Excitation           Energy                Norm of
 Iteration 13         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.207701364        -0.0165113             0.0699950
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2362.384                   Wall time [min]:   264.786
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.070433    -0.070050  1
     0.040956    -0.030896  2
     0.176001     0.034619  3
     0.323985     0.065987  4
     0.010062     0.097656  5
     0.347185     0.172395  6
     0.741728     0.224097  7
     0.427940     0.329569  8
     0.208884     0.506033  9
     0.140700     0.795872 10
     0.035157     0.995138 11
     0.008627     1.149600 12
     0.003925     1.615957 13
 
                       Excitation           Energy                Norm of
 Iteration 14         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.224097112         0.0163957             0.0962284
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2394.614                   Wall time [min]:   270.105
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.069887    -0.070596  1
     0.046881    -0.031410  2
     0.075358     0.005693  3
     0.336380     0.058534  4
     0.023378     0.097557  5
     0.162701     0.111157  6
     0.713385     0.204934  7
     0.523825     0.268534  8
     0.315079     0.379127  9
     0.172597     0.563797 10
     0.130083     0.831724 11
     0.012708     1.050958 12
     0.007483     1.224755 13
     0.003919     1.616065 14
 
                       Excitation           Energy                Norm of
 Iteration 15         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.204933787        -0.0191633             0.0806359
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2427.232                   Wall time [min]:   275.742
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.069927    -0.070862  1
     0.043176    -0.034327  2
     0.030316    -0.004828  3
     0.261154     0.046345  4
     0.284294     0.071112  5
     0.013931     0.097609  6
     0.340731     0.171601  7
     0.750307     0.222771  8
     0.425936     0.321593  9
     0.217601     0.469034 10
     0.124148     0.680221 11
     0.110639     0.860083 12
     0.003400     1.086558 13
     0.004821     1.346764 14
     0.004310     1.629579 15
 
                       Excitation           Energy                Norm of
 Iteration 16         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.222771086         0.0178373             0.0693692
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2459.353                   Wall time [min]:   280.846
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.067703    -0.073500  1
     0.034831    -0.035356  2
     0.015134    -0.005552  3
     0.140205     0.021043  4
     0.329792     0.062396  5
     0.017511     0.097594  6
     0.193912     0.135290  7
     0.721428     0.209291  8
     0.461531     0.268198  9
     0.331696     0.360495 10
     0.188861     0.519382 11
     0.127682     0.786923 12
     0.066861     0.898660 13
     0.001612     1.108378 14
     0.004655     1.378929 15
     0.005458     1.680220 16
 
                       Excitation           Energy                Norm of
 Iteration 17         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.209291267        -0.0134798             0.0790120
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2491.576                   Wall time [min]:   286.023
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.065283    -0.076570  1
     0.032582    -0.035444  2
     0.046026    -0.007322  3
     0.087025    -0.002595  4
     0.333608     0.058694  5
     0.115996     0.096251  6
     0.111578     0.099484  7
     0.423679     0.182404  8
     0.712754     0.226298  9
     0.405436     0.318461 10
     0.224714     0.443136 11
     0.134063     0.598226 12
     0.128137     0.837466 13
     0.016254     0.972658 14
     0.002309     1.179476 15
     0.004845     1.384500 16
     0.006983     1.772466 17
 
                       Excitation           Energy                Norm of
 Iteration 18         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.226297822         0.0170066             0.0714139
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2524.382                   Wall time [min]:   291.928
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.065081    -0.076824  1
     0.033673    -0.035511  2
     0.062871    -0.011916  3
     0.063800    -0.003759  4
     0.329945     0.056932  5
     0.159121     0.085494  6
     0.013156     0.097977  7
     0.273575     0.159097  8
     0.723364     0.214820  9
     0.382019     0.269883 10
     0.345662     0.349328 11
     0.196011     0.491729 12
     0.107658     0.682568 13
     0.117383     0.850212 14
     0.010261     0.993818 15
     0.000727     1.319050 16
     0.004841     1.384490 17
     0.006749     1.809118 18
 
                       Excitation           Energy                Norm of
 Iteration 19         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.214819854        -0.0114780             0.0719588
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2556.540                   Wall time [min]:   297.096
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.064315    -0.077462  1
     0.030811    -0.035778  2
     0.069820    -0.012149  3
     0.058207    -0.006589  4
     0.330061     0.056915  5
     0.149579     0.084545  6
     0.017447     0.097938  7
     0.145490     0.129780  8
     0.417083     0.187896  9
     0.683605     0.225595 10
     0.401113     0.311180 11
     0.231202     0.409003 12
     0.163583     0.537932 13
     0.105545     0.770763 14
     0.098675     0.861740 15
     0.009762     0.995341 16
     0.004832     1.384342 17
     0.001697     1.496072 18
     0.006457     1.818380 19
 
                       Excitation           Energy                Norm of
 Iteration 20         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.225594537         0.0107747             0.0747004
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2588.767                   Wall time [min]:   302.095
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.063355    -0.079437  1
     0.022814    -0.036199  2
     0.072592    -0.022083  3
     0.001927    -0.009142  4
     0.326731     0.054929  5
     0.174150     0.081796  6
     0.012040     0.097545  7
     0.068019     0.118700  8
     0.264512     0.158893  9
     0.694311     0.213502 10
     0.372000     0.255777 11
     0.378832     0.336197 12
     0.195466     0.464253 13
     0.124500     0.598257 14
     0.116640     0.814458 15
     0.068022     0.878864 16
     0.011176     1.001313 17
     0.005455     1.391052 18
     0.000999     1.573133 19
     0.006190     1.824290 20
 
                       Excitation           Energy                Norm of
 Iteration 21         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.213501633        -0.0120929             0.0761630
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2620.497                   Wall time [min]:   307.069
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.062786    -0.080004  1
     0.017446    -0.036605  2
     0.071557    -0.026127  3
     0.004179    -0.009194  4
     0.324641     0.054469  5
     0.172319     0.077150  6
     0.014166     0.097534  7
     0.080021     0.118562  8
     0.150073     0.129130  9
     0.392979     0.189751 10
     0.670775     0.224637 11
     0.401984     0.307656 12
     0.233021     0.389694 13
     0.180802     0.511349 14
     0.080311     0.692586 15
     0.118132     0.825399 16
     0.051810     0.890701 17
     0.015043     1.063973 18
     0.006771     1.401444 19
     0.003248     1.596904 20
     0.004989     1.852186 21
 
                       Excitation           Energy                Norm of
 Iteration 22         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.224637001         0.0111354             0.0670677
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2652.456                   Wall time [min]:   312.035
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.063510    -0.079786  1
     0.016965    -0.036775  2
     0.071948    -0.026090  3
     0.002935    -0.009225  4
     0.326631     0.054294  5
     0.136446     0.074128  6
     0.069716     0.095584  7
     0.112639     0.104677  8
     0.015077     0.121940  9
     0.315410     0.169707 10
     0.693710     0.217686 11
     0.322251     0.262197 12
     0.381078     0.339191 13
     0.167970     0.451706 14
     0.150490     0.560873 15
     0.055645     0.732127 16
     0.117065     0.825542 17
     0.054178     0.898209 18
     0.002540     1.205061 19
     0.005984     1.434964 20
     0.003287     1.597107 21
     0.005452     1.885891 22
 
                       Excitation           Energy                Norm of
 Iteration 23         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.217686435        -0.0069506             0.0626777
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2684.577                   Wall time [min]:   317.131
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.063762    -0.080048  1
     0.022009    -0.036868  2
     0.063980    -0.029876  3
     0.000035    -0.009260  4
     0.323308     0.052548  5
     0.062612     0.074838  6
     0.117038     0.084222  7
     0.061651     0.101718  8
     0.009837     0.121903  9
     0.214075     0.147087 10
     0.404691     0.197595 11
     0.636009     0.226729 12
     0.383882     0.310096 13
     0.236391     0.377074 14
     0.180334     0.496371 15
     0.099520     0.630391 16
     0.036629     0.745305 17
     0.123201     0.830692 18
     0.035763     0.936798 19
     0.000117     1.249278 20
     0.006705     1.496611 21
     0.000677     1.639264 22
     0.005138     1.918158 23
 
                       Excitation           Energy                Norm of
 Iteration 24         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.226728893         0.0090425             0.0738068
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2716.589                   Wall time [min]:   322.128
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.063397    -0.080592  1
     0.055145    -0.037891  2
     0.047202    -0.036397  3
     0.000301    -0.009261  4
     0.304972     0.048913  5
     0.148090     0.071924  6
     0.041509     0.078637  7
     0.084080     0.101239  8
     0.090355     0.118108  9
     0.039357     0.122763 10
     0.326619     0.175586 11
     0.687623     0.218624 12
     0.324431     0.262709 13
     0.378985     0.336829 14
     0.160023     0.436257 15
     0.162065     0.537048 16
     0.067802     0.691822 17
     0.043762     0.746025 18
     0.122215     0.841077 19
     0.015167     1.030037 20
     0.001588     1.278541 21
     0.006611     1.515740 22
     0.000941     1.698488 23
     0.004933     1.925480 24
 
                       Excitation           Energy                Norm of
 Iteration 25         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.218623869        -0.0081050             0.0544496
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2748.598                   Wall time [min]:   327.274
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.063450    -0.080562  1
     0.051077    -0.045259  2
     0.009147    -0.036763  3
     0.000789    -0.009263  4
     0.253379     0.042571  5
     0.262437     0.063598  6
     0.077314     0.079463  7
     0.121383     0.094314  8
     0.026448     0.109325  9
     0.010762     0.122415 10
     0.258706     0.158503 11
     0.475062     0.204533 12
     0.582341     0.230724 13
     0.352164     0.312406 14
     0.242154     0.365405 15
     0.179098     0.480691 16
     0.112520     0.587039 17
     0.043872     0.710015 18
     0.066867     0.762238 19
     0.115788     0.849171 20
     0.007218     1.122439 21
     0.002796     1.335839 22
     0.006521     1.516221 23
     0.000844     1.755164 24
     0.004909     1.926800 25
 
                       Excitation           Energy                Norm of
 Iteration 26         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.230723554         0.0120997             0.0798283
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2780.511                   Wall time [min]:   332.211
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.064531    -0.081405  1
     0.044833    -0.049388  2
     0.005081    -0.036733  3
     0.000302    -0.009267  4
     0.151591     0.030989  5
     0.305696     0.057265  6
     0.163367     0.080130  7
     0.156273     0.085622  8
     0.001722     0.108161  9
     0.019237     0.122351 10
     0.142550     0.132866 11
     0.342696     0.181655 12
     0.704601     0.220897 13
     0.263927     0.268903 14
     0.374431     0.333172 15
     0.166613     0.423668 16
     0.164859     0.521166 17
     0.072471     0.650553 18
     0.038449     0.710524 19
     0.092313     0.796974 20
     0.095989     0.869055 21
     0.000498     1.181094 22
     0.000257     1.388238 23
     0.006274     1.519505 24
     0.001074     1.782688 25
     0.005073     1.928676 26
 
                       Excitation           Energy                Norm of
 Iteration 27         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.220897328        -0.0098262             0.0461541
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2812.688                   Wall time [min]:   337.293
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.064188    -0.082157  1
     0.041009    -0.050456  2
     0.004385    -0.036732  3
     0.000836    -0.009273  4
     0.096605     0.020471  5
     0.307611     0.052869  6
     0.173317     0.078472  7
     0.153330     0.079113  8
     0.040694     0.106614  9
     0.069493     0.112318 10
     0.017331     0.123054 11
     0.318758     0.168209 12
     0.532351     0.213575 13
     0.377171     0.233559 14
     0.359115     0.308447 15
     0.261398     0.356167 16
     0.178756     0.461612 17
     0.127990     0.561145 18
     0.041702     0.691663 19
     0.063118     0.716254 20
     0.116827     0.834923 21
     0.044945     0.913167 22
     0.001414     1.216981 23
     0.002171     1.426702 24
     0.005510     1.553923 25
     0.001034     1.782886 26
     0.005046     1.932548 27
 
                       Excitation           Energy                Norm of
 Iteration 28         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.213574629        -0.0073227             0.0848429
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2844.469                   Wall time [min]:   342.242
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.064407    -0.082515  1
     0.040880    -0.050419  2
     0.004383    -0.036732  3
     0.000946    -0.009276  4
     0.051906     0.011097  5
     0.281336     0.046011  6
     0.237413     0.068476  7
     0.082434     0.079098  8
     0.085405     0.093662  9
     0.015893     0.109207 10
     0.008414     0.123012 11
     0.208419     0.144768 12
     0.332745     0.187189 13
     0.676784     0.221209 14
     0.264555     0.264713 15
     0.381533     0.331377 16
     0.152133     0.409419 17
     0.173542     0.500770 18
     0.088524     0.605085 19
     0.007868     0.698370 20
     0.078738     0.745362 21
     0.114897     0.847456 22
     0.023929     0.973841 23
     0.003067     1.226534 24
     0.003221     1.430841 25
     0.003850     1.601105 26
     0.001159     1.791238 27
     0.005101     1.936274 28
 
                       Excitation           Energy                Norm of
 Iteration 29         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.221209057         0.0076344             0.0586243
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2876.418                   Wall time [min]:   347.199
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.064464    -0.082888  1
     0.039718    -0.050675  2
     0.004358    -0.036730  3
     0.000969    -0.009274  4
     0.015925     0.001370  5
     0.168783     0.032233  6
     0.296999     0.058409  7
     0.183776     0.078876  8
     0.124966     0.086578  9
     0.018621     0.109222 10
     0.090361     0.120356 11
     0.035033     0.123591 12
     0.335962     0.173460 13
     0.582001     0.216635 14
     0.285883     0.237243 15
     0.339602     0.306115 16
     0.283094     0.349914 17
     0.172228     0.448384 18
     0.143477     0.547712 19
     0.065687     0.676601 20
     0.005937     0.699196 21
     0.093271     0.798930 22
     0.097232     0.861218 23
     0.017160     1.058948 24
     0.003879     1.227112 25
     0.002471     1.434627 26
     0.003128     1.613618 27
     0.000911     1.812039 28
     0.005156     1.937414 29
 
                       Excitation           Energy                Norm of
 Iteration 30         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.216634963        -0.0045741             0.0670535
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2908.455                   Wall time [min]:   352.136
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.064044    -0.083423  1
     0.037865    -0.050932  2
     0.004628    -0.036744  3
     0.000698    -0.009285  4
     0.002391    -0.001862  5
     0.127016     0.024963  6
     0.302268     0.054949  7
     0.213180     0.076724  8
     0.103600     0.083995  9
     0.066146     0.106370 10
     0.055511     0.111631 11
     0.010796     0.123331 12
     0.285286     0.161875 13
     0.301416     0.199082 14
     0.599938     0.221945 15
     0.294282     0.266333 16
     0.375183     0.332687 17
     0.138626     0.403019 18
     0.169780     0.486624 19
     0.109383     0.579183 20
     0.011409     0.698563 21
     0.068716     0.720253 22
     0.118226     0.833473 23
     0.044280     0.925853 24
     0.007495     1.159415 25
     0.004539     1.228204 26
     0.002064     1.469604 27
     0.003139     1.613663 28
     0.000780     1.829082 29
     0.005265     1.939654 30
 
                       Excitation           Energy                Norm of
 Iteration 31         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.221945377         0.0053104             0.0746254
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2940.718                   Wall time [min]:   357.242
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.064455    -0.083589  1
     0.037282    -0.051745  2
     0.005102    -0.036785  3
     0.000521    -0.009293  4
     0.001228    -0.001987  5
     0.084358     0.018490  6
     0.273645     0.047541  7
     0.265260     0.069499  8
     0.020461     0.082375  9
     0.085819     0.093446 10
     0.015934     0.110718 11
     0.016857     0.123315 12
     0.153441     0.132819 13
     0.322112     0.178819 14
     0.573790     0.216300 15
     0.361339     0.239202 16
     0.301138     0.310452 17
     0.276618     0.345184 18
     0.174067     0.440353 19
     0.145526     0.537315 20
     0.063372     0.631033 21
     0.015926     0.698737 22
     0.072122     0.745923 23
     0.117569     0.845101 24
     0.022913     0.997138 25
     0.001411     1.225776 26
     0.005887     1.249211 27
     0.001502     1.523952 28
     0.003277     1.626019 29
     0.000212     1.838814 30
     0.005197     1.943697 31
 
                       Excitation           Energy                Norm of
 Iteration 32         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.216300027        -0.0056453             0.0586792
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  2974.135                   Wall time [min]:   363.354
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.064542    -0.083794  1
     0.033939    -0.054785  2
     0.006645    -0.036894  3
     0.000521    -0.009293  4
     0.012627    -0.004003  5
     0.025148     0.002742  6
     0.187191     0.032983  7
     0.307903     0.062723  8
     0.128643     0.080875  9
     0.104823     0.087821 10
     0.026752     0.110304 11
     0.112806     0.114560 12
     0.008442     0.123486 13
     0.293488     0.170500 14
     0.353570     0.204006 15
     0.599884     0.225119 16
     0.231875     0.270544 17
     0.377281     0.331297 18
     0.132557     0.392635 19
     0.173396     0.473724 20
     0.118483     0.564922 21
     0.045885     0.678784 22
     0.048180     0.705505 23
     0.077217     0.791955 24
     0.107869     0.855471 25
     0.014274     1.073799 26
     0.003651     1.227772 27
     0.003730     1.296441 28
     0.002308     1.562967 29
     0.003020     1.672368 30
     0.000128     1.839203 31
     0.005105     1.945471 32
 
                       Excitation           Energy                Norm of
 Iteration 33         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.225118613         0.0088186             0.0643285
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  3007.074                   Wall time [min]:   369.140
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.064434    -0.083724  1
     0.029412    -0.059023  2
     0.008796    -0.037064  3
     0.018496    -0.017871  4
     0.000355    -0.009293  5
     0.008437    -0.000089  6
     0.161597     0.028526  7
     0.315087     0.061487  8
     0.144922     0.079027  9
     0.090753     0.086823 10
     0.098862     0.103225 11
     0.050312     0.111087 12
     0.000873     0.123448 13
     0.198026     0.157793 14
     0.333560     0.185888 15
     0.613232     0.219977 16
     0.248887     0.245244 17
     0.307323     0.312319 18
     0.285567     0.342888 19
     0.169890     0.434798 20
     0.140355     0.520213 21
     0.086970     0.591893 22
     0.026664     0.684107 23
     0.064855     0.726388 24
     0.113079     0.830055 25
     0.056968     0.902194 26
     0.008863     1.130857 27
     0.003584     1.227892 28
     0.003562     1.351287 29
     0.002297     1.566962 30
     0.003407     1.700140 31
     0.000576     1.842983 32
     0.004952     1.946744 33
 
                       Excitation           Energy                Norm of
 Iteration 34         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.219976993        -0.0051416             0.0574531
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  3039.496                   Wall time [min]:   374.537
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.063259    -0.083529  1
     0.027992    -0.063198  2
     0.010931    -0.037475  3
     0.012341    -0.027659  4
     0.000443    -0.009293  5
     0.006396    -0.000163  6
     0.155729     0.026127  7
     0.315688     0.060999  8
     0.137511     0.071566  9
     0.016360     0.086767 10
     0.130703     0.091046 11
     0.045074     0.111087 12
     0.003054     0.123446 13
     0.104762     0.132632 14
     0.323613     0.175449 15
     0.386407     0.211540 16
     0.474079     0.227395 17
     0.234290     0.272504 18
     0.377157     0.331550 19
     0.117586     0.387629 20
     0.177576     0.466008 21
     0.123194     0.557900 22
     0.040049     0.654626 23
     0.039432     0.686657 24
     0.061408     0.739174 25
     0.121558     0.843051 26
     0.018990     0.993759 27
     0.009472     1.196470 28
     0.000052     1.235660 29
     0.000046     1.411784 30
     0.002553     1.567815 31
     0.002867     1.704207 32
     0.000009     1.848951 33
     0.004745     1.950277 34
 
                       Excitation           Energy                Norm of
 Iteration 35         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.227394613         0.0074176             0.0784717
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  3071.703                   Wall time [min]:   379.632
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.063318    -0.083529  1
     0.028922    -0.065149  2
     0.012259    -0.038034  3
     0.007981    -0.031144  4
     0.000712    -0.009294  5
     0.006994    -0.000168  6
     0.149207     0.024491  7
     0.232011     0.058184  8
     0.264665     0.063405  9
     0.123926     0.085785 10
     0.008737     0.085785 11
     0.068037     0.110727 12
     0.094800     0.118879 13
     0.003788     0.123460 14
     0.275886     0.169957 15
     0.277661     0.196329 16
     0.622663     0.221449 17
     0.251002     0.252447 18
     0.307910     0.320265 19
     0.247853     0.342688 20
     0.166172     0.431757 21
     0.136057     0.505032 22
     0.104334     0.577516 23
     0.007982     0.669747 24
     0.064459     0.711572 25
     0.054680     0.777502 26
     0.117317     0.849387 27
     0.012074     1.086703 28
     0.007569     1.206110 29
     0.001146     1.249106 30
     0.000150     1.476714 31
     0.002597     1.568207 32
     0.002900     1.715496 33
     0.000318     1.853426 34
     0.004742     1.958525 35
 
                       Excitation           Energy                Norm of
 Iteration 36         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.221448619        -0.0059460             0.0552030
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  3104.204                   Wall time [min]:   385.006
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.064467    -0.083744  1
     0.028972    -0.065639  2
     0.010750    -0.039375  3
     0.000950    -0.033037  4
     0.001337    -0.009300  5
     0.009351    -0.000220  6
     0.141797     0.021933  7
     0.061598     0.043078  8
     0.314219     0.061571  9
     0.123706     0.082338 10
     0.078650     0.085262 11
     0.101183     0.102161 12
     0.008780     0.112951 13
     0.001920     0.123457 14
     0.136375     0.151729 15
     0.315672     0.178532 16
     0.468051     0.214598 17
     0.399460     0.230518 18
     0.222094     0.275814 19
     0.374791     0.331044 20
     0.119591     0.383847 21
     0.171990     0.458321 22
     0.128608     0.546985 23
     0.056574     0.615308 24
     0.008951     0.669777 25
     0.069671     0.724725 26
     0.103810     0.829621 27
     0.073995     0.876398 28
     0.007897     1.184114 29
     0.005636     1.209762 30
     0.001075     1.258865 31
     0.000369     1.506312 32
     0.002563     1.570098 33
     0.003645     1.752945 34
     0.000531     1.854173 35
     0.004364     1.965183 36
 
                       Excitation           Energy                Norm of
 Iteration 37         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.214597891        -0.0068507             0.0671025
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  3136.883                   Wall time [min]:   390.599
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.064086    -0.083915  1
     0.029138    -0.065661  2
     0.011150    -0.040983  3
     0.000790    -0.033813  4
     0.001311    -0.009300  5
     0.011333    -0.000339  6
     0.073818     0.014550  7
     0.131464     0.028865  8
     0.318705     0.061395  9
     0.097999     0.077335 10
     0.003689     0.085527 11
     0.136187     0.091125 12
     0.014958     0.112551 13
     0.006619     0.123446 14
     0.095222     0.129759 15
     0.300345     0.172462 16
     0.300106     0.203230 17
     0.575740     0.222770 18
     0.245247     0.253600 19
     0.276240     0.320372 20
     0.263333     0.338253 21
     0.161822     0.421516 22
     0.136741     0.486873 23
     0.121744     0.565133 24
     0.020977     0.654937 25
     0.029296     0.682048 26
     0.069380     0.733681 27
     0.118034     0.841923 28
     0.035260     0.929526 29
     0.006586     1.209037 30
     0.002555     1.248555 31
     0.000712     1.326970 32
     0.000473     1.510935 33
     0.002551     1.570428 34
     0.004307     1.785675 35
     0.000680     1.854578 36
     0.003983     1.969712 37
 
                       Excitation           Energy                Norm of
 Iteration 38         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.222769932         0.0081720             0.0577144
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  3168.815                   Wall time [min]:   395.589
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.063676    -0.083910  1
     0.029555    -0.066002  2
     0.010995    -0.041718  3
     0.001390    -0.034042  4
     0.001280    -0.009301  5
     0.014921    -0.000642  6
     0.017566     0.003115  7
     0.153789     0.024990  8
     0.319269     0.061417  9
     0.012909     0.073461 10
     0.170023     0.082257 11
     0.051852     0.085627 12
     0.069687     0.112824 13
     0.087941     0.113744 14
     0.000795     0.123459 15
     0.207497     0.162830 16
     0.268013     0.183703 17
     0.537035     0.215940 18
     0.371107     0.234149 19
     0.194169     0.275863 20
     0.377188     0.330615 21
     0.108485     0.375912 22
     0.177365     0.451521 23
     0.113256     0.531398 24
     0.092549     0.585773 25
     0.011534     0.658010 26
     0.062990     0.718479 27
     0.052347     0.774443 28
     0.115482     0.847071 29
     0.027578     0.950294 30
     0.005668     1.212292 31
     0.002568     1.274933 32
     0.001900     1.432352 33
     0.000440     1.510954 34
     0.002719     1.571701 35
     0.004187     1.811547 36
     0.000320     1.854544 37
     0.003928     1.970025 38
 
                       Excitation           Energy                Norm of
 Iteration 39         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.215940107        -0.0068298             0.0614728
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  3201.101                   Wall time [min]:   400.542
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.064369    -0.084341  1
     0.026279    -0.066702  2
     0.011342    -0.041793  3
     0.001330    -0.034050  4
     0.001277    -0.009301  5
     0.001421    -0.008059  6
     0.009553    -0.000141  7
     0.151252     0.022106  8
     0.023185     0.050458  9
     0.322199     0.061668 10
     0.131280     0.078290 11
     0.024542     0.085602 12
     0.101648     0.097612 13
     0.021635     0.112496 14
     0.000716     0.123459 15
     0.120469     0.140294 16
     0.292833     0.174605 17
     0.328771     0.204835 18
     0.587970     0.223935 19
     0.220242     0.256057 20
     0.234149     0.316773 21
     0.318143     0.335024 22
     0.142017     0.408767 23
     0.154800     0.472510 24
     0.125055     0.557235 25
     0.038773     0.627638 26
     0.015424     0.659076 27
     0.070272     0.725098 28
     0.115466     0.838091 29
     0.050834     0.879889 30
     0.021264     0.992430 31
     0.004996     1.213583 32
     0.001048     1.297506 33
     0.000630     1.498406 34
     0.000777     1.516481 35
     0.002743     1.571875 36
     0.004148     1.822135 37
     0.000054     1.854636 38
     0.004383     1.979685 39
 
                       Excitation           Energy                Norm of
 Iteration 40         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.223934684         0.0079946             0.0486896
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  3233.269                   Wall time [min]:   405.488
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.065601    -0.085057  1
     0.024825    -0.066948  2
     0.011878    -0.042915  3
     0.002027    -0.034263  4
     0.005352    -0.017667  5
     0.001279    -0.009301  6
     0.011973    -0.000274  7
     0.110162     0.016963  8
     0.096423     0.032662  9
     0.319980     0.061461 10
     0.123936     0.077946 11
     0.061872     0.085371 12
     0.132995     0.090159 13
     0.032646     0.112437 14
     0.007842     0.123441 15
     0.084997     0.126832 16
     0.272043     0.169062 17
     0.253940     0.193066 18
     0.555699     0.218575 19
     0.283454     0.236997 20
     0.195995     0.274107 21
     0.377084     0.330553 22
     0.094713     0.367155 23
     0.177249     0.443678 24
     0.104068     0.507438 25
     0.116074     0.570669 26
     0.004081     0.651609 27
     0.032229     0.685234 28
     0.068035     0.729991 29
     0.118042     0.840280 30
     0.041136     0.917721 31
     0.007827     1.085296 32
     0.004582     1.222303 33
     0.001845     1.315956 34
     0.000273     1.506426 35
     0.001480     1.549294 36
     0.003156     1.573260 37
     0.004149     1.822132 38
     0.000210     1.855650 39
     0.003808     2.006544 40
 
                       Excitation           Energy                Norm of
 Iteration 41         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.218575140        -0.0053595             0.0629326
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  3265.522                   Wall time [min]:   410.451
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.066430    -0.085781  1
     0.023823    -0.067094  2
     0.012880    -0.044580  3
     0.002718    -0.034530  4
     0.005054    -0.023106  5
     0.001198    -0.009312  6
     0.012478    -0.000366  7
     0.059369     0.012137  8
     0.129920     0.027198  9
     0.313806     0.061106 10
     0.152610     0.078239 11
     0.164606     0.081366 12
     0.082945     0.086615 13
     0.072326     0.110627 14
     0.041301     0.113359 15
     0.000419     0.123461 16
     0.173250     0.153783 17
     0.275214     0.178705 18
     0.353773     0.208003 19
     0.534615     0.224739 20
     0.227872     0.255481 21
     0.194034     0.317232 22
     0.331685     0.333127 23
     0.139726     0.402777 24
     0.158224     0.465360 25
     0.124374     0.550336 26
     0.056392     0.601276 27
     0.003967     0.651611 28
     0.072566     0.723116 29
     0.012241     0.766663 30
     0.118866     0.840533 31
     0.035148     0.952136 32
     0.004329     1.129640 33
     0.004055     1.233769 34
     0.002710     1.371153 35
     0.000233     1.507173 36
     0.000062     1.561344 37
     0.004172     1.581452 38
     0.004436     1.823654 39
     0.000641     1.856455 40
     0.003366     2.029255 41
 
                       Excitation           Energy                Norm of
 Iteration 42         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.224738837         0.0061637             0.0509554
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  3297.866                   Wall time [min]:   415.424
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.066271    -0.085731  1
     0.023768    -0.067146  2
     0.013117    -0.044745  3
     0.002745    -0.034566  4
     0.004454    -0.024138  5
     0.001152    -0.009319  6
     0.012548    -0.000536  7
     0.038042     0.009507  8
     0.140457     0.025301  9
     0.280187     0.060264 10
     0.163591     0.068094 11
     0.112152     0.077606 12
     0.007486     0.085742 13
     0.103515     0.096471 14
     0.026793     0.112450 15
     0.000171     0.123461 16
     0.102701     0.136478 17
     0.290580     0.172509 18
     0.226272     0.197657 19
     0.568398     0.219067 20
     0.287553     0.239851 21
     0.167999     0.272570 22
     0.377934     0.330020 23
     0.084129     0.356772 24
     0.171603     0.431482 25
     0.116320     0.485558 26
     0.127539     0.561908 27
     0.022680     0.634187 28
     0.010727     0.655591 29
     0.073152     0.726737 30
     0.015322     0.823339 31
     0.120893     0.841627 32
     0.023935     1.004506 33
     0.003186     1.139007 34
     0.003952     1.235101 35
     0.002491     1.433023 36
     0.000300     1.507509 37
     0.000021     1.561862 38
     0.004272     1.582455 39
     0.004581     1.828342 40
     0.000866     1.856367 41
     0.003229     2.038064 42
 
                       Excitation           Energy                Norm of
 Iteration 43         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.219066645        -0.0056722             0.0705453
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  3330.214                   Wall time [min]:   420.499
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.066446    -0.085712  1
     0.023569    -0.067168  2
     0.012788    -0.044765  3
     0.002727    -0.034566  4
     0.003978    -0.024183  5
     0.001070    -0.009321  6
     0.007629    -0.001527  7
     0.000051     0.004805  8
     0.115633     0.018307  9
     0.087341     0.032809 10
     0.314366     0.061084 11
     0.146932     0.077998 12
     0.123181     0.083290 13
     0.107493     0.088434 14
     0.057262     0.111699 15
     0.062321     0.119137 16
     0.000558     0.123461 17
     0.197751     0.158385 18
     0.265903     0.180989 19
     0.346910     0.209179 20
     0.507852     0.224590 21
     0.238131     0.254502 22
     0.148154     0.313319 23
     0.356310     0.331773 24
     0.128110     0.394190 25
     0.165798     0.457962 26
     0.102152     0.533307 27
     0.098823     0.576492 28
     0.007475     0.645146 29
     0.029123     0.690708 30
     0.068811     0.728455 31
     0.113160     0.838994 32
     0.053720     0.884130 33
     0.010336     1.087790 34
     0.001331     1.156491 35
     0.003862     1.236209 36
     0.001998     1.490875 37
     0.000616     1.507946 38
     0.000295     1.565250 39
     0.004274     1.582483 40
     0.004645     1.838726 41
     0.001473     1.856058 42
     0.003133     2.040198 43
 
                       Excitation           Energy                Norm of
 Iteration 44         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.224590360         0.0055237             0.0494768
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  3362.534                   Wall time [min]:   425.625
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.066762    -0.085887  1
     0.023588    -0.067170  2
     0.012431    -0.044938  3
     0.002727    -0.034566  4
     0.005050    -0.024347  5
     0.009683    -0.010251  6
     0.001626    -0.009324  7
     0.015376     0.000428  8
     0.062971     0.011813  9
     0.127934     0.027381 10
     0.309955     0.060943 11
     0.007516     0.079124 12
     0.162355     0.079124 13
     0.080515     0.087140 14
     0.068607     0.106157 15
     0.008288     0.113830 16
     0.000136     0.123461 17
     0.148632     0.146693 18
     0.286025     0.176517 19
     0.220697     0.201581 20
     0.566444     0.220014 21
     0.292861     0.243518 22
     0.137335     0.276052 23
     0.375891     0.329385 24
     0.096445     0.351484 25
     0.161303     0.421701 26
     0.131592     0.476370 27
     0.127975     0.555567 28
     0.039582     0.611209 29
     0.005380     0.645307 30
     0.076487     0.724497 31
     0.003483     0.750639 32
     0.112046     0.838995 33
     0.048884     0.943896 34
     0.002684     1.126240 35
     0.006098     1.227488 36
     0.004417     1.273624 37
     0.000014     1.506322 38
     0.000626     1.516784 39
     0.002977     1.577812 40
     0.004965     1.603219 41
     0.003757     1.847840 42
     0.002204     1.856060 43
     0.002841     2.044703 44
 
                       Excitation           Energy                Norm of
 Iteration 45         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.220014126        -0.0045762             0.0513423
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  3395.084                   Wall time [min]:   430.739
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.067479    -0.086957  1
     0.022525    -0.067268  2
     0.012707    -0.045269  3
     0.002773    -0.034575  4
     0.006701    -0.025152  5
     0.009888    -0.015962  6
     0.000984    -0.009321  7
     0.015498     0.000049  8
     0.050990     0.010157  9
     0.134226     0.026524 10
     0.308172     0.060924 11
     0.064904     0.076746 12
     0.012522     0.076746 13
     0.038184     0.086216 14
     0.097574     0.097253 15
     0.020851     0.113062 16
     0.002922     0.123454 17
     0.079548     0.131304 18
     0.253445     0.166924 19
     0.205574     0.185500 20
     0.406556     0.210847 21
     0.503076     0.226583 22
     0.217307     0.257166 23
     0.140478     0.314038 24
     0.362357     0.331341 25
     0.115915     0.387011 26
     0.169433     0.450894 27
     0.081322     0.506851 28
     0.124740     0.562948 29
     0.021883     0.643771 30
     0.020279     0.644398 31
     0.074185     0.726531 32
     0.019809     0.789429 33
     0.116274     0.839914 34
     0.033675     0.991180 35
     0.002533     1.126717 36
     0.004924     1.232202 37
     0.006026     1.395638 38
     0.000063     1.506406 39
     0.000499     1.517828 40
     0.003156     1.578086 41
     0.006610     1.650621 42
     0.003031     1.851030 43
     0.002136     1.859291 44
     0.002342     2.064086 45
 
                       Excitation           Energy                Norm of
 Iteration 46         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.226583415         0.0065693             0.0556897
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  3427.705                   Wall time [min]:   435.707
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.066770    -0.087945  1
     0.017803    -0.067668  2
     0.014585    -0.045707  3
     0.002498    -0.034616  4
     0.003466    -0.026483  5
     0.003322    -0.018000  6
     0.001497    -0.009330  7
     0.012612    -0.000158  8
     0.040602     0.009737  9
     0.136865     0.025473 10
     0.057931     0.051651 11
     0.308507     0.060909 12
     0.168895     0.076401 13
     0.082815     0.083958 14
     0.100261     0.089334 15
     0.054472     0.112382 16
     0.053721     0.117768 17
     0.002323     0.123467 18
     0.190830     0.154508 19
     0.262094     0.179614 20
     0.283734     0.204731 21
     0.556347     0.222145 22
     0.240107     0.246536 23
     0.140088     0.279086 24
     0.367843     0.328998 25
     0.107793     0.348710 26
     0.148845     0.414865 27
     0.144903     0.471968 28
     0.104466     0.546603 29
     0.084194     0.579773 30
     0.005653     0.644866 31
     0.024765     0.684420 32
     0.070209     0.727405 33
     0.019648     0.815429 34
     0.121333     0.848761 35
     0.015837     1.039582 36
     0.001605     1.143999 37
     0.004549     1.233043 38
     0.003047     1.467957 39
     0.000039     1.506419 40
     0.000546     1.518547 41
     0.003208     1.578171 42
     0.006659     1.683551 43
     0.002436     1.851783 44
     0.001898     1.865037 45
     0.002369     2.074284 46
 
                       Excitation           Energy                Norm of
 Iteration 47         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.222145015        -0.0044384             0.0453347
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  3460.084                   Wall time [min]:   440.727
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.066922    -0.088098  1
     0.014816    -0.068604  2
     0.015739    -0.045901  3
     0.002296    -0.034641  4
     0.002308    -0.027417  5
     0.001942    -0.018591  6
     0.001647    -0.009338  7
     0.011341    -0.000339  8
     0.037627     0.009730  9
     0.111411     0.023776 10
     0.071762     0.033312 11
     0.305741     0.060903 12
     0.189153     0.075794 13
     0.096720     0.083571 14
     0.094333     0.088508 15
     0.048042     0.111137 16
     0.031253     0.113444 17
     0.001122     0.123466 18
     0.157968     0.145080 19
     0.255834     0.175946 20
     0.157283     0.190508 21
     0.493617     0.214825 22
     0.385103     0.229456 23
     0.219418     0.258112 24
     0.098737     0.315148 25
     0.363523     0.330414 26
     0.122139     0.380790 27
     0.160374     0.445007 28
     0.099678     0.492634 29
     0.125424     0.560285 30
     0.031837     0.620603 31
     0.007301     0.644543 32
     0.077082     0.725451 33
     0.008832     0.744248 34
     0.082879     0.830172 35
     0.088735     0.881592 36
     0.005287     1.073370 37
     0.002887     1.197100 38
     0.003665     1.234057 39
     0.000692     1.499559 40
     0.000029     1.506720 41
     0.000141     1.525792 42
     0.003027     1.578926 43
     0.006389     1.691189 44
     0.002398     1.852401 45
     0.001943     1.865279 46
     0.002428     2.075217 47
 
                       Excitation           Energy                Norm of
 Iteration 48         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.214825231        -0.0073198             0.0629961
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  3492.685                   Wall time [min]:   445.825
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.066769    -0.088171  1
     0.014932    -0.069835  2
     0.016222    -0.045853  3
     0.002081    -0.034629  4
     0.001445    -0.027779  5
     0.001179    -0.018761  6
     0.001570    -0.009338  7
     0.009826    -0.000499  8
     0.038206     0.009692  9
     0.040419     0.019073 10
     0.124977     0.027336 11
     0.300602     0.060781 12
     0.207746     0.074337 13
     0.085858     0.084120 14
     0.084906     0.087391 15
     0.030102     0.105605 16
     0.023796     0.111548 17
     0.001877     0.123465 18
     0.091468     0.128188 19
     0.184153     0.162276 20
     0.250875     0.180745 21
     0.309238     0.207891 22
     0.516024     0.222828 23
     0.266277     0.249550 24
     0.089690     0.283306 25
     0.368114     0.328459 26
     0.124394     0.348198 27
     0.147427     0.414299 28
     0.141872     0.468285 29
     0.095459     0.535458 30
     0.099332     0.572274 31
     0.010150     0.644421 32
     0.030339     0.660498 33
     0.069917     0.727815 34
     0.013489     0.794878 35
     0.109374     0.839007 36
     0.054373     0.912914 37
     0.004573     1.077460 38
     0.004557     1.232641 39
     0.003143     1.320632 40
     0.000273     1.505656 41
     0.000096     1.510955 42
     0.000680     1.558709 43
     0.002977     1.579479 44
     0.006519     1.692876 45
     0.002351     1.852957 46
     0.001943     1.865360 47
     0.002368     2.076168 48
 
                       Excitation           Energy                Norm of
 Iteration 49         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.222827908         0.0080027             0.0394988
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  3524.950                   Wall time [min]:   450.787
 
 Calculate sigma vector for root  1
 
 Overlap with the target guess and the eigenvalue:
     0.066688    -0.088156  1
     0.013062    -0.071808  2
     0.016347    -0.045861  3
     0.002011    -0.034630  4
     0.001008    -0.027928  5
     0.000872    -0.018818  6
     0.001520    -0.009340  7
     0.008657    -0.000705  8
     0.039470     0.009080  9
     0.006786     0.015379 10
     0.137044     0.025612 11
     0.288425     0.060456 12
     0.253465     0.068992 13
     0.006723     0.081997 14
     0.065731     0.081997 15
     0.077782     0.093275 16
     0.057977     0.110728 17
     0.058722     0.120198 18
     0.000149     0.123465 19
     0.168275     0.154943 20
     0.268395     0.178951 21
     0.161827     0.200437 22
     0.522058     0.217236 23
     0.363450     0.234330 24
     0.186610     0.261602 25
     0.104872     0.315456 26
     0.367632     0.330231 27
     0.109220     0.374690 28
     0.156363     0.435453 29
     0.114817     0.482608 30
     0.125600     0.555531 31
     0.042882     0.600310 32
     0.002348     0.644760 33
     0.050425     0.704654 34
     0.059640     0.729162 35
     0.060562     0.823507 36
     0.103836     0.868494 37
     0.017264     0.943554 38
     0.004291     1.077801 39
     0.004063     1.233318 40
     0.000874     1.409917 41
     0.000339     1.506425 42
     0.000336     1.513318 43
     0.002381     1.576025 44
     0.002834     1.588920 45
     0.006259     1.711312 46
     0.002174     1.853557 47
     0.001898     1.865833 48
     0.002351     2.093152 49
 
                       Excitation           Energy                Norm of
 Iteration 50         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  1           0.217236256        -0.0055917             0.0600061
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  3557.408                   Wall time [min]:   455.772
 
 ERROR : Convergence not achieved in                     50  iterations!
 
 The micro iteration of pre-optimization has converged in 49 steps.
 
 
 ============================================================================
 
 The macro iteration of pre-optimization has converged in 50 steps!
 
 Starting DF-LR-CC2 iteration for root  1
 
 Iteration   1
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.043728977         0.0071878             0.0598026
 ============================================================================
 CPU time [min]:  3589.417                   Wall time [min]:   460.895
 
 Iteration   2
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.049854848        -0.0061259             0.0349016
 ============================================================================
 CPU time [min]:  3621.022                   Wall time [min]:   466.114
 
 Iteration   3
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.050504339        -0.0006495             0.0367065
 ============================================================================
 CPU time [min]:  3652.553                   Wall time [min]:   471.144
 
 Iteration   4
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.044254549         0.0062498             0.0257011
 ============================================================================
 CPU time [min]:  3684.087                   Wall time [min]:   476.167
 
 Iteration   5
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.046682757        -0.0024282             0.0227777
 ============================================================================
 CPU time [min]:  3715.243                   Wall time [min]:   481.102
 
 Iteration   6
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.047472059        -0.0007893             0.0238146
 ============================================================================
 CPU time [min]:  3746.601                   Wall time [min]:   486.038
 
 Iteration   7
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.044721618         0.0027504             0.0190558
 ============================================================================
 CPU time [min]:  3778.754                   Wall time [min]:   492.030
 
 Iteration   8
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.046433457        -0.0017118             0.0177105
 ============================================================================
 CPU time [min]:  3809.829                   Wall time [min]:   497.065
 
 Iteration   9
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.046192932         0.0002405             0.0179411
 ============================================================================
 CPU time [min]:  3841.349                   Wall time [min]:   502.262
 
 Iteration  10
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.044708562         0.0014844             0.0161951
 ============================================================================
 CPU time [min]:  3872.534                   Wall time [min]:   507.286
 
 Iteration  11
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.046101203        -0.0013926             0.0150054
 ============================================================================
 CPU time [min]:  3903.479                   Wall time [min]:   512.332
 
 Iteration  12
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.045117686         0.0009835             0.0149392
 ============================================================================
 CPU time [min]:  3935.045                   Wall time [min]:   517.747
 
 Iteration  13
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.044451682         0.0006660             0.0157091
 ============================================================================
 CPU time [min]:  3966.770                   Wall time [min]:   523.403
 
 Iteration  14
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.046005247        -0.0015536             0.0139392
 ============================================================================
 CPU time [min]:  3997.909                   Wall time [min]:   528.560
 
 Iteration  15
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.045264115         0.0007411             0.0136702
 ============================================================================
 CPU time [min]:  4029.628                   Wall time [min]:   534.003
 
 Iteration  16
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.045443718        -0.0001796             0.0140716
 ============================================================================
 CPU time [min]:  4061.223                   Wall time [min]:   539.425
 
 
 Final result in atomic units for root  1:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total LR-CC2 energy:           -7714.045443717999
 CC2 excitation energy:             0.222709313174
 Spin multiplicity:                 1
 
 ============================================================================
 
 Oscillator strength is not implemented for CC2 method!
 Retrieve a J_ai^Q fitted MO integral list...
 Retrieve a J_ij^Q fitted MO integral list in upper triangle form...
 Retrieve a J_ab^Q fitted MO integral list in upper triangle form...
 Unpack the upper triangle lists
 
 Starting DF-CC2 iteration for root  2
 
 Iteration   1
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.226421728        -6.5349668             0.3752578
 ============================================================================
 CPU time [min]:  4077.569                   Wall time [min]:   542.145
 
 Iteration   2
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.511277080        -0.2848554             0.2316508
 ============================================================================
 CPU time [min]:  4093.370                   Wall time [min]:   544.758
 
 Iteration   3
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.883797624        -0.3725205             0.1433379
 ============================================================================
 CPU time [min]:  4109.323                   Wall time [min]:   547.426
 
 Iteration   4
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.165586493        -0.2817889             0.0702843
 ============================================================================
 CPU time [min]:  4124.980                   Wall time [min]:   550.001
 
 Iteration   5
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.156513964         0.0090725             0.0482583
 ============================================================================
 CPU time [min]:  4140.548                   Wall time [min]:   552.572
 
 Iteration   6
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.249790130        -0.0932762             0.0310410
 ============================================================================
 CPU time [min]:  4156.495                   Wall time [min]:   555.163
 
 Iteration   7
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.198319785         0.0514703             0.0309009
 ============================================================================
 CPU time [min]:  4172.736                   Wall time [min]:   558.126
 
 Iteration   8
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.226608543        -0.0282888             0.0211682
 ============================================================================
 CPU time [min]:  4188.736                   Wall time [min]:   560.698
 
 Iteration   9
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.239786825        -0.0131783             0.0161679
 ============================================================================
 CPU time [min]:  4204.632                   Wall time [min]:   563.311
 
 Iteration  10
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.247414618        -0.0076278             0.0135278
 ============================================================================
 CPU time [min]:  4220.778                   Wall time [min]:   565.913
 
 Iteration  11
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.253129281        -0.0057147             0.0104735
 ============================================================================
 CPU time [min]:  4236.701                   Wall time [min]:   568.420
 
 Iteration  12
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.260652033        -0.0075228             0.0065685
 ============================================================================
 CPU time [min]:  4252.481                   Wall time [min]:   571.074
 
 Iteration  13
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265676588        -0.0050246             0.0032281
 ============================================================================
 CPU time [min]:  4268.109                   Wall time [min]:   573.670
 
 Iteration  14
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267448685        -0.0017721             0.0016880
 ============================================================================
 CPU time [min]:  4284.063                   Wall time [min]:   576.544
 
 Iteration  15
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268041040        -0.0005924             0.0011237
 ============================================================================
 CPU time [min]:  4299.790                   Wall time [min]:   579.060
 
 Iteration  16
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267924532         0.0001165             0.0007532
 ============================================================================
 CPU time [min]:  4315.543                   Wall time [min]:   581.612
 
 Iteration  17
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268054181        -0.0001296             0.0005725
 ============================================================================
 CPU time [min]:  4332.072                   Wall time [min]:   584.809
 
 Iteration  18
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268019820         0.0000344             0.0004537
 ============================================================================
 CPU time [min]:  4347.742                   Wall time [min]:   587.309
 
 Iteration  19
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268112528        -0.0000927             0.0004055
 ============================================================================
 CPU time [min]:  4363.541                   Wall time [min]:   590.000
 
 Iteration  20
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268127351        -0.0000148             0.0003828
 ============================================================================
 CPU time [min]:  4379.186                   Wall time [min]:   592.482
 
 Iteration  21
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268123242         0.0000041             0.0003062
 ============================================================================
 CPU time [min]:  4395.159                   Wall time [min]:   595.339
 
 Iteration  22
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268099240         0.0000240             0.0002393
 ============================================================================
 CPU time [min]:  4411.671                   Wall time [min]:   598.387
 
 Iteration  23
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268116051        -0.0000168             0.0001666
 ============================================================================
 CPU time [min]:  4427.669                   Wall time [min]:   600.910
 
 Iteration  24
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268110480         0.0000056             0.0001381
 ============================================================================
 CPU time [min]:  4444.140                   Wall time [min]:   603.975
 
 Iteration  25
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268104058         0.0000064             0.0001136
 ============================================================================
 CPU time [min]:  4460.610                   Wall time [min]:   607.056
 
 Iteration  26
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268085797         0.0000183             0.0000857
 ============================================================================
 CPU time [min]:  4476.960                   Wall time [min]:   610.112
 
 Iteration  27
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268085370         0.0000004             0.0000654
 ============================================================================
 CPU time [min]:  4492.911                   Wall time [min]:   612.681
 
 Iteration  28
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268091054        -0.0000057             0.0000411
 ============================================================================
 CPU time [min]:  4508.829                   Wall time [min]:   615.273
 
 Iteration  29
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268102888        -0.0000118             0.0000236
 ============================================================================
 CPU time [min]:  4524.722                   Wall time [min]:   617.794
 
 Iteration  30
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268107609        -0.0000047             0.0000145
 ============================================================================
 CPU time [min]:  4540.722                   Wall time [min]:   620.398
 
 Iteration  31
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268107973        -0.0000004             0.0000099
 ============================================================================
 CPU time [min]:  4557.110                   Wall time [min]:   623.448
 
 Iteration  32
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268107487         0.0000005             0.0000076
 ============================================================================
 CPU time [min]:  4573.009                   Wall time [min]:   625.981
 
 Iteration  33
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268108073        -0.0000006             0.0000065
 ============================================================================
 CPU time [min]:  4589.323                   Wall time [min]:   629.040
 
 Iteration  34
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268108638        -0.0000006             0.0000058
 ============================================================================
 CPU time [min]:  4605.315                   Wall time [min]:   631.852
 
 Iteration  35
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268108332         0.0000003             0.0000050
 ============================================================================
 CPU time [min]:  4621.734                   Wall time [min]:   634.932
 
 Iteration  36
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268106925         0.0000014             0.0000042
 ============================================================================
 CPU time [min]:  4637.663                   Wall time [min]:   637.554
 
 Iteration  37
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268106188         0.0000007             0.0000038
 ============================================================================
 CPU time [min]:  4653.521                   Wall time [min]:   640.049
 
 Iteration  38
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268106029         0.0000002             0.0000031
 ============================================================================
 CPU time [min]:  4669.865                   Wall time [min]:   643.041
 
 Iteration  39
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268106545        -0.0000005             0.0000024
 ============================================================================
 CPU time [min]:  4686.145                   Wall time [min]:   646.071
 
 Iteration  40
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268106990        -0.0000004             0.0000019
 ============================================================================
 CPU time [min]:  4702.200                   Wall time [min]:   648.767
 
 Iteration  41
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268107315        -0.0000003             0.0000013
 ============================================================================
 CPU time [min]:  4718.582                   Wall time [min]:   651.898
 
 Iteration  42
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268107550        -0.0000002             0.0000008
 ============================================================================
 CPU time [min]:  4734.666                   Wall time [min]:   654.702
 
 The CC2 iteration has converged in 42 steps.
 
 Final result in atomic units for root  2:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total MP2 energy:              -7713.226421728211
 MP2 correlation energy:           -6.534966801382
 Total CC2 energy:              -7714.268107550023
 CC2 correlation energy:           -7.576652623194
 
 ============================================================================
 
 Calculate intermediates and store those on disk
 for excited state calculations...
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 ============================================================================
 
 Projection
 
 Overlap of the k-th CIS EV with the previous second order method EVs:
 -0.023790    1
 
 Second order method overlap matrix:
   1.0000000
 
 Calculate pre-optimized initial guesses for cc2 calculations
 Incore algorithm
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.242822  1
 
 Threshold for this macro iteration:   0.1877303902
 
                       Excitation           Energy                Norm of
 Iteration  1         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.242822438         0.1877304             0.0995616
 ============================================================================
  1/ 1 states have converged.
 
 CPU time [min]:  4782.313                   Wall time [min]:   663.055
 
 
 The micro iteration of pre-optimization has converged in  1 steps.
 
 
 ============================================================================
 Restart
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.232220  1
 
 Threshold for this macro iteration:   0.0106029136
 
                       Excitation           Energy                Norm of
 Iteration  2         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.232219525        -0.0106029             0.1130512
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  4813.855                   Wall time [min]:   668.178
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.732393     0.129250  1
     0.722447     0.338224  2
 
                       Excitation           Energy                Norm of
 Iteration  3         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.129249771        -0.1029698             0.1564421
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  4845.242                   Wall time [min]:   673.291
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.374472     0.052372  1
     0.908556     0.238762  2
     0.245822     0.641842  3
 
                       Excitation           Energy                Norm of
 Iteration  4         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.238762282         0.1095125             0.1133978
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  4877.042                   Wall time [min]:   678.983
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.264025     0.024679  1
     0.793500     0.185597  2
     0.590099     0.336321  3
     0.131513     0.853501  4
 
                       Excitation           Energy                Norm of
 Iteration  5         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.185596807        -0.0531655             0.1572099
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  4908.218                   Wall time [min]:   684.199
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.152748    -0.011267  1
     0.379800     0.087429  2
     0.874882     0.233276  3
     0.312316     0.518660  4
     0.067852     1.010508  5
 
                       Excitation           Energy                Norm of
 Iteration  6         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.233276233         0.0476794             0.1154919
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  4939.873                   Wall time [min]:   689.752
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.084752    -0.035497  1
     0.316009     0.054235  2
     0.800085     0.204751  3
     0.515573     0.328738  4
     0.185489     0.740537  5
     0.010961     1.239919  6
 
                       Excitation           Energy                Norm of
 Iteration  7         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.204751402        -0.0285248             0.0927256
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  4971.118                   Wall time [min]:   695.005
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.058940    -0.046254  1
     0.260280     0.035105  2
     0.347775     0.126812  3
     0.839960     0.230557  4
     0.351253     0.420920  5
     0.141728     0.821514  6
     0.001946     1.461302  7
 
                       Excitation           Energy                Norm of
 Iteration  8         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.230557241         0.0258058             0.1064985
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5002.615                   Wall time [min]:   700.487
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.048584    -0.049497  1
     0.155800     0.007162  2
     0.305261     0.071124  3
     0.788781     0.207806  4
     0.511287     0.313396  5
     0.207771     0.589017  6
     0.100970     0.886843  7
     0.003608     1.533362  8
 
                       Excitation           Energy                Norm of
 Iteration  9         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.207805771        -0.0227515             0.0856533
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5034.436                   Wall time [min]:   706.170
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.049509    -0.049408  1
     0.107533    -0.004700  2
     0.291751     0.055513  3
     0.460722     0.168940  4
     0.773782     0.237794  5
     0.352725     0.398516  6
     0.160480     0.753750  7
     0.036837     1.040659  8
     0.004439     1.573426  9
 
                       Excitation           Energy                Norm of
 Iteration 10         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.237794345         0.0299886             0.1281344
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5066.484                   Wall time [min]:   711.851
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.045736    -0.052384  1
     0.107088    -0.004714  2
     0.265542     0.049528  3
     0.203896     0.100118  4
     0.753992     0.204656  5
     0.546785     0.286876  6
     0.257927     0.464083  7
     0.144474     0.803973  8
     0.013040     1.179467  9
     0.004346     1.576315 10
 
                       Excitation           Energy                Norm of
 Iteration 11         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.204655978        -0.0331384             0.0833367
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5097.818                   Wall time [min]:   717.094
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.045615    -0.052428  1
     0.086336    -0.013059  2
     0.278683     0.047391  3
     0.141041     0.090018  4
     0.286002     0.149053  5
     0.805013     0.221656  6
     0.426680     0.347285  7
     0.171738     0.580437  8
     0.119925     0.856631  9
     0.001946     1.426303 10
     0.004250     1.576297 11
 
                       Excitation           Energy                Norm of
 Iteration 12         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.221656436         0.0170005             0.0927170
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5129.766                   Wall time [min]:   722.903
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.046140    -0.053316  1
     0.055062    -0.022234  2
     0.239445     0.033442  3
     0.226568     0.087607  4
     0.132103     0.098209  5
     0.774582     0.207947  6
     0.492494     0.291352  7
     0.267047     0.437606  8
     0.140356     0.722795  9
     0.080081     0.914168 10
     0.000904     1.499485 11
     0.005990     1.639989 12
 
                       Excitation           Energy                Norm of
 Iteration 13         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.207947351        -0.0137091             0.0601616
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5161.503                   Wall time [min]:   728.533
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.045338    -0.054731  1
     0.037278    -0.026447  2
     0.189457     0.020206  3
     0.278421     0.071404  4
     0.019552     0.095520  5
     0.422587     0.180261  6
     0.724692     0.227376  7
     0.414520     0.339943  8
     0.188683     0.523825  9
     0.134889     0.815447 10
     0.021341     1.083988 11
     0.000582     1.502923 12
     0.006408     1.696379 13
 
                       Excitation           Energy                Norm of
 Iteration 14         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.227376366         0.0194290             0.1105841
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5192.610                   Wall time [min]:   733.669
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.044228    -0.056055  1
     0.031356    -0.027376  2
     0.147783     0.009748  3
     0.268181     0.057613  4
     0.065005     0.094928  5
     0.180085     0.112805  6
     0.752920     0.206875  7
     0.489762     0.276437  8
     0.309089     0.386918  9
     0.156935     0.583359 10
     0.123454     0.845387 11
     0.006221     1.238639 12
     0.000712     1.504384 13
     0.006286     1.707234 14
 
                       Excitation           Energy                Norm of
 Iteration 15         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.206874586        -0.0205018             0.0822946
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5224.444                   Wall time [min]:   738.918
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.043230    -0.056545  1
     0.032486    -0.027353  2
     0.090638    -0.003431  3
     0.193254     0.031133  4
     0.263581     0.073031  5
     0.020987     0.097169  6
     0.347929     0.172153  7
     0.760285     0.221925  8
     0.424448     0.326244  9
     0.205342     0.471437 10
     0.125159     0.694975 11
     0.101199     0.876143 12
     0.002144     1.413240 13
     0.000407     1.525708 14
     0.006304     1.708965 15
 
                       Excitation           Energy                Norm of
 Iteration 16         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.221925041         0.0150505             0.0839547
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5256.001                   Wall time [min]:   744.278
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.041991    -0.057877  1
     0.027367    -0.028512  2
     0.063353    -0.005484  3
     0.160528     0.015747  4
     0.275543     0.064012  5
     0.022307     0.097171  6
     0.170476     0.126868  7
     0.733871     0.206651  8
     0.496928     0.266360  9
     0.338947     0.365975 10
     0.171320     0.532554 11
     0.131543     0.811621 12
     0.040596     0.940138 13
     0.003153     1.453012 14
     0.003693     1.611421 15
     0.004983     1.725839 16
 
                       Excitation           Energy                Norm of
 Iteration 17         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.206651206        -0.0152738             0.0870363
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5287.948                   Wall time [min]:   749.793
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.036777    -0.065680  1
     0.010720    -0.030923  2
     0.058808    -0.005460  3
     0.097561    -0.002852  4
     0.253436     0.050532  5
     0.192505     0.084441  6
     0.019528     0.097735  7
     0.394843     0.174733  8
     0.766241     0.223819  9
     0.398971     0.323856 10
     0.213106     0.438202 11
     0.133116     0.601939 12
     0.124550     0.846773 13
     0.002728     1.108203 14
     0.003406     1.463936 15
     0.006195     1.646314 16
     0.001310     1.856064 17
 
                       Excitation           Energy                Norm of
 Iteration 18         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.223818990         0.0171678             0.0698742
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5319.657                   Wall time [min]:   755.267
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.030289    -0.073572  1
     0.006379    -0.033059  2
     0.092141    -0.013898  3
     0.036622    -0.005283  4
     0.225874     0.041238  5
     0.222486     0.074108  6
     0.004157     0.097630  7
     0.241057     0.145393  8
     0.764500     0.212717  9
     0.380405     0.271906 10
     0.345181     0.353229 11
     0.182484     0.498593 12
     0.100899     0.689183 13
     0.114852     0.857774 14
     0.000726     1.285683 15
     0.003688     1.477771 16
     0.006343     1.646957 17
     0.000593     1.953652 18
 
                       Excitation           Energy                Norm of
 Iteration 19         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.212717489        -0.0111015             0.0636620
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5350.770                   Wall time [min]:   760.454
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.029005    -0.073637  1
     0.008340    -0.033221  2
     0.086690    -0.015343  3
     0.045569    -0.005833  4
     0.218910     0.040300  5
     0.217469     0.070995  6
     0.009734     0.097601  7
     0.172030     0.120314  8
     0.473138     0.191164  9
     0.688021     0.226697 10
     0.389539     0.318512 11
     0.223521     0.408678 12
     0.155539     0.547447 13
     0.099151     0.789861 14
     0.095888     0.867477 15
     0.002543     1.405400 16
     0.002425     1.523193 17
     0.006344     1.647546 18
     0.001158     2.015883 19
 
                       Excitation           Energy                Norm of
 Iteration 20         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.226697419         0.0139799             0.0816020
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5381.839                   Wall time [min]:   765.640
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.028511    -0.078632  1
     0.014486    -0.034461  2
     0.084934    -0.016654  3
     0.014435    -0.008431  4
     0.221954     0.038429  5
     0.219517     0.070998  6
     0.017265     0.097418  7
     0.130316     0.112600  8
     0.215386     0.151975  9
     0.724967     0.210723 10
     0.394196     0.252805 11
     0.379641     0.337356 12
     0.184581     0.453833 13
     0.132158     0.588861 14
     0.120910     0.835237 15
     0.047267     0.893661 16
     0.002954     1.429254 17
     0.002006     1.572002 18
     0.006358     1.647532 19
     0.000993     2.035451 20
 
                       Excitation           Energy                Norm of
 Iteration 21         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.210722738        -0.0159747             0.0774191
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5413.753                   Wall time [min]:   771.427
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.019967    -0.084513  1
     0.028137    -0.036413  2
     0.079441    -0.019755  3
     0.001648    -0.009031  4
     0.212468     0.036414  5
     0.222597     0.067901  6
     0.014067     0.097415  7
     0.152340     0.111786  8
     0.091049     0.124908  9
     0.425968     0.188229 10
     0.704263     0.224112 11
     0.379200     0.309100 12
     0.258796     0.385095 13
     0.163060     0.516998 14
     0.085488     0.686036 15
     0.121269     0.846053 16
     0.018795     1.000210 17
     0.002455     1.432284 18
     0.007162     1.635149 19
     0.002682     1.659178 20
     0.001161     2.036529 21
 
                       Excitation           Energy                Norm of
 Iteration 22         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.224111933         0.0133892             0.0612641
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5445.413                   Wall time [min]:   776.529
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.014264    -0.085218  1
     0.034149    -0.037043  2
     0.079988    -0.020682  3
     0.003395    -0.009110  4
     0.204111     0.036022  5
     0.217363     0.064812  6
     0.063896     0.096698  7
     0.154896     0.102746  8
     0.024589     0.122125  9
     0.296139     0.167820 10
     0.742712     0.216330 11
     0.342082     0.267864 12
     0.366386     0.346135 13
     0.151520     0.446447 14
     0.148296     0.563875 15
     0.062140     0.753652 16
     0.118633     0.850426 17
     0.010259     1.051117 18
     0.001533     1.458835 19
     0.007163     1.635093 20
     0.002826     1.662740 21
     0.000295     2.089505 22
 
                       Excitation           Energy                Norm of
 Iteration 23         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.216330141        -0.0077818             0.0603144
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5476.613                   Wall time [min]:   781.592
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.013598    -0.085083  1
     0.035236    -0.037092  2
     0.081391    -0.020800  3
     0.003295    -0.009112  4
     0.189672     0.036072  5
     0.187146     0.058632  6
     0.180225     0.083569  7
     0.062672     0.099012  8
     0.014283     0.122069  9
     0.198482     0.137884 10
     0.506547     0.198846 11
     0.636780     0.228683 12
     0.366542     0.316513 13
     0.237950     0.380733 14
     0.166320     0.508059 15
     0.089092     0.635674 16
     0.077415     0.807234 17
     0.104363     0.857414 18
     0.010101     1.051622 19
     0.002614     1.491651 20
     0.006666     1.649743 21
     0.000524     1.678303 22
     0.000353     2.169690 23
 
                       Excitation           Energy                Norm of
 Iteration 24         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.228683383         0.0123532             0.0759696
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5508.348                   Wall time [min]:   786.955
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.014883    -0.085268  1
     0.034647    -0.037123  2
     0.080456    -0.020842  3
     0.002643    -0.009116  4
     0.124514     0.037176  5
     0.070769     0.043669  6
     0.214305     0.072600  7
     0.067007     0.099020  8
     0.161650     0.116465  9
     0.012678     0.122205 10
     0.332649     0.179649 11
     0.736772     0.218910 12
     0.320483     0.276441 13
     0.350577     0.344576 14
     0.157062     0.432621 15
     0.152940     0.545178 16
     0.062764     0.707390 17
     0.087156     0.827034 18
     0.091354     0.860695 19
     0.010090     1.095720 20
     0.002934     1.519922 21
     0.005650     1.655815 22
     0.003738     1.731272 23
     0.000681     2.267589 24
 
                       Excitation           Energy                Norm of
 Iteration 25         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.218909863        -0.0097735             0.0520689
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5540.366                   Wall time [min]:   792.568
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.014812    -0.085799  1
     0.035362    -0.037269  2
     0.076609    -0.021542  3
     0.001724    -0.009120  4
     0.030531     0.035454  5
     0.172071     0.035454  6
     0.217817     0.067866  7
     0.128764     0.096958  8
     0.130002     0.106523  9
     0.006867     0.122189 10
     0.224331     0.158810 11
     0.601754     0.206450 12
     0.540825     0.234398 13
     0.347545     0.317332 14
     0.246050     0.373278 15
     0.161047     0.490759 16
     0.107239     0.594665 17
     0.059210     0.757112 18
     0.076074     0.829699 19
     0.093988     0.862475 20
     0.005427     1.195209 21
     0.003352     1.524082 22
     0.005047     1.658813 23
     0.004367     1.801395 24
     0.001286     2.345838 25
 
                       Excitation           Energy                Norm of
 Iteration 26         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.206449712        -0.0124602             0.0823238
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5571.876                   Wall time [min]:   797.683
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.013125    -0.086106  1
     0.038929    -0.037547  2
     0.073191    -0.023455  3
     0.001928    -0.009120  4
     0.204296     0.032415  5
     0.200724     0.033883  6
     0.200815     0.060627  7
     0.182683     0.082671  8
     0.054135     0.103665  9
     0.000287     0.122182 10
     0.165004     0.127674 11
     0.350675     0.184634 12
     0.726601     0.220126 13
     0.301372     0.277306 14
     0.344560     0.340221 15
     0.174934     0.417837 16
     0.153184     0.533825 17
     0.068252     0.657789 18
     0.055514     0.795009 19
     0.101216     0.832391 20
     0.064747     0.894233 21
     0.000046     1.293353 22
     0.004169     1.528854 23
     0.004389     1.661640 24
     0.003543     1.848883 25
     0.001106     2.381096 26
 
                       Excitation           Energy                Norm of
 Iteration 27         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.220126084         0.0136764             0.0480154
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5603.495                   Wall time [min]:   802.885
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.011780    -0.086019  1
     0.043902    -0.037906  2
     0.070363    -0.025509  3
     0.000903    -0.009131  4
     0.133981     0.026277  5
     0.072700     0.035871  6
     0.163517     0.045427  7
     0.211615     0.073655  8
     0.035292     0.103584  9
     0.153257     0.111929 10
     0.000202     0.122182 11
     0.270089     0.170186 12
     0.686341     0.212781 13
     0.400695     0.242913 14
     0.334106     0.316015 15
     0.260987     0.368102 16
     0.149572     0.469188 17
     0.129033     0.567640 18
     0.057837     0.712248 19
     0.026385     0.803128 20
     0.119893     0.845287 21
     0.022245     0.971150 22
     0.000814     1.372860 23
     0.004395     1.530055 24
     0.003902     1.675986 25
     0.003991     1.878060 26
     0.001345     2.391809 27
 
                       Excitation           Energy                Norm of
 Iteration 28         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.212781197        -0.0073449             0.0632298
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5635.203                   Wall time [min]:   808.055
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.012617    -0.086390  1
     0.048373    -0.038168  2
     0.068643    -0.027285  3
     0.000714    -0.009133  4
     0.040784     0.018083  5
     0.154346     0.035262  6
     0.111829     0.035262  7
     0.218435     0.069819  8
     0.145454     0.101501  9
     0.020150     0.103779 10
     0.005599     0.122173 11
     0.180192     0.148078 12
     0.391762     0.192938 13
     0.681022     0.221939 14
     0.300799     0.276887 15
     0.349066     0.340398 16
     0.165140     0.411644 17
     0.152828     0.520790 18
     0.080880     0.613478 19
     0.064765     0.759721 20
     0.013550     0.804373 21
     0.115900     0.852611 22
     0.012593     1.068336 23
     0.002715     1.424542 24
     0.005272     1.534033 25
     0.002371     1.701674 26
     0.003783     1.884262 27
     0.001297     2.392723 28
 
                       Excitation           Energy                Norm of
 Iteration 29         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.221938525         0.0091573             0.0639181
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5666.809                   Wall time [min]:   813.235
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.014047    -0.086661  1
     0.053857    -0.038454  2
     0.065663    -0.029473  3
     0.000720    -0.009133  4
     0.006082     0.002494  5
     0.216336     0.031841  6
     0.211595     0.034235  7
     0.217579     0.065683  8
     0.143346     0.085877  9
     0.019291     0.103650 10
     0.151031     0.119656 11
     0.010873     0.122192 12
     0.284077     0.175320 13
     0.686281     0.214114 14
     0.397389     0.245310 15
     0.322288     0.318162 16
     0.250772     0.362806 17
     0.153063     0.451344 18
     0.139261     0.554482 19
     0.054016     0.681669 20
     0.063891     0.797703 21
     0.073912     0.817338 22
     0.091099     0.873861 23
     0.003096     1.188739 24
     0.002274     1.448306 25
     0.005355     1.534735 26
     0.002537     1.727955 27
     0.003735     1.884376 28
     0.001173     2.398016 29
 
                       Excitation           Energy                Norm of
 Iteration 30         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.214114109        -0.0078244             0.0552126
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5698.536                   Wall time [min]:   818.443
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.013724    -0.087070  1
     0.061518    -0.039067  2
     0.047278    -0.032461  3
     0.028681    -0.011209  4
     0.002070    -0.009122  5
     0.188252     0.029100  6
     0.141173     0.034919  7
     0.207651     0.057838  8
     0.184223     0.075377  9
     0.058828     0.103372 10
     0.147689     0.107541 11
     0.000135     0.122185 12
     0.196022     0.161305 13
     0.482965     0.199257 14
     0.654449     0.225741 15
     0.248884     0.279893 16
     0.354506     0.338663 17
     0.158298     0.403185 18
     0.150980     0.500107 19
     0.102554     0.581862 20
     0.057398     0.719299 21
     0.044000     0.799638 22
     0.112780     0.845111 23
     0.036742     0.938793 24
     0.003178     1.332249 25
     0.000714     1.461240 26
     0.005010     1.537320 27
     0.002960     1.733014 28
     0.003333     1.889949 29
     0.000906     2.411078 30
 
                       Excitation           Energy                Norm of
 Iteration 31         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.225741088         0.0116270             0.0676256
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5729.917                   Wall time [min]:   823.551
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.014371    -0.088219  1
     0.065256    -0.039722  2
     0.024567    -0.034226  3
     0.048633    -0.016611  4
     0.001139    -0.009131  5
     0.162475     0.028083  6
     0.065112     0.034868  7
     0.198626     0.049340  8
     0.195967     0.071529  9
     0.143016     0.096082 10
     0.042083     0.104376 11
     0.003631     0.122179 12
     0.129205     0.136623 13
     0.332754     0.180712 14
     0.695611     0.217198 15
     0.321860     0.249711 16
     0.325541     0.319808 17
     0.241823     0.359650 18
     0.155313     0.440478 19
     0.143589     0.543460 20
     0.054006     0.639105 21
     0.054575     0.737634 22
     0.057290     0.801876 23
     0.110180     0.858934 24
     0.010581     1.034999 25
     0.003527     1.424536 26
     0.001107     1.470947 27
     0.004500     1.544887 28
     0.002928     1.734424 29
     0.003570     1.903381 30
     0.001130     2.422149 31
 
                       Excitation           Energy                Norm of
 Iteration 32         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.217198141        -0.0085429             0.0490807
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5761.382                   Wall time [min]:   828.656
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.014676    -0.088208  1
     0.065272    -0.039721  2
     0.023235    -0.034303  3
     0.051995    -0.018661  4
     0.000848    -0.009134  5
     0.040181     0.025278  6
     0.117894     0.030888  7
     0.203640     0.038429  8
     0.207366     0.066306  9
     0.151547     0.083241 10
     0.032232     0.104342 11
     0.139689     0.112981 12
     0.000037     0.122187 13
     0.230004     0.167250 14
     0.499335     0.202925 15
     0.634139     0.226940 16
     0.232514     0.279863 17
     0.352342     0.336006 18
     0.163362     0.392057 19
     0.148235     0.479828 20
     0.120815     0.565917 21
     0.050005     0.693179 22
     0.038724     0.748245 23
     0.087052     0.818333 24
     0.091753     0.873760 25
     0.001969     1.148077 26
     0.002099     1.458698 27
     0.003813     1.491139 28
     0.003923     1.547585 29
     0.002571     1.751311 30
     0.003812     1.915092 31
     0.001265     2.429143 32
 
                       Excitation           Energy                Norm of
 Iteration 33         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.226940408         0.0097423             0.0677301
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5793.599                   Wall time [min]:   834.721
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.014352    -0.088446  1
     0.069176    -0.040421  2
     0.018173    -0.034612  3
     0.048657    -0.019324  4
     0.000401    -0.009140  5
     0.010766     0.006764  6
     0.182318     0.028307  7
     0.137610     0.036286  8
     0.216816     0.060643  9
     0.166456     0.075625 10
     0.152533     0.100542 11
     0.003706     0.104408 12
     0.004295     0.122186 13
     0.128736     0.148154 14
     0.365935     0.184363 15
     0.701477     0.219088 16
     0.263287     0.252320 17
     0.309508     0.316100 18
     0.271206     0.353045 19
     0.152129     0.427858 20
     0.142085     0.522912 21
     0.082810     0.593509 22
     0.052534     0.718303 23
     0.031385     0.748765 24
     0.115332     0.841821 25
     0.043128     0.918415 26
     0.000658     1.254439 27
     0.001435     1.464668 28
     0.004379     1.497973 29
     0.003578     1.549499 30
     0.002478     1.782328 31
     0.003854     1.915337 32
     0.001269     2.429219 33
 
                       Excitation           Energy                Norm of
 Iteration 34         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.219088349        -0.0078521             0.0470240
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5825.277                   Wall time [min]:   839.835
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.012682    -0.089340  1
     0.073192    -0.043264  2
     0.001424    -0.035483  3
     0.045388    -0.019357  4
     0.016088    -0.010149  5
     0.003599    -0.009088  6
     0.170234     0.027373  7
     0.074373     0.035604  8
     0.220924     0.055291  9
     0.168458     0.071888 10
     0.161581     0.090905 11
     0.008689     0.104401 12
     0.001041     0.122183 13
     0.107499     0.127233 14
     0.300678     0.173386 15
     0.530809     0.210915 16
     0.467913     0.228823 17
     0.268658     0.279906 18
     0.341318     0.336053 19
     0.163457     0.384888 20
     0.146687     0.467340 21
     0.131145     0.557837 22
     0.034657     0.648982 23
     0.047090     0.725975 24
     0.049285     0.754058 25
     0.117205     0.856431 26
     0.011075     0.998373 27
     0.000607     1.382450 28
     0.001271     1.465455 29
     0.004431     1.499938 30
     0.003583     1.549504 31
     0.002587     1.801051 32
     0.003713     1.920071 33
     0.001295     2.432152 34
 
                       Excitation           Energy                Norm of
 Iteration 35         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.210915491        -0.0081729             0.0705096
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5856.669                   Wall time [min]:   845.040
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.011199    -0.089697  1
     0.067653    -0.047401  2
     0.013076    -0.036178  3
     0.051374    -0.019436  4
     0.026810    -0.016380  5
     0.000911    -0.009132  6
     0.149271     0.026367  7
     0.032388     0.035257  8
     0.218594     0.050997  9
     0.172335     0.070094 10
     0.160001     0.084772 11
     0.017357     0.104390 12
     0.115574     0.113382 13
     0.000587     0.122182 14
     0.222346     0.162326 15
     0.319732     0.193495 16
     0.672744     0.219302 17
     0.311229     0.255978 18
     0.268624     0.318324 19
     0.282384     0.348635 20
     0.149697     0.420664 21
     0.132790     0.502593 22
     0.109666     0.573917 23
     0.034233     0.690142 24
     0.043907     0.726133 25
     0.063491     0.788741 26
     0.110257     0.862593 27
     0.005260     1.080413 28
     0.001638     1.464544 29
     0.000894     1.475205 30
     0.004768     1.500626 31
     0.003202     1.552479 32
     0.002707     1.801512 33
     0.003493     1.936408 34
     0.001312     2.440639 35
 
                       Excitation           Energy                Norm of
 Iteration 36         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.219302190         0.0083867             0.0534054
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5888.658                   Wall time [min]:   850.748
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.010575    -0.089609  1
     0.062804    -0.050441  2
     0.021100    -0.036660  3
     0.060231    -0.019835  4
     0.016215    -0.017852  5
     0.000750    -0.009135  6
     0.125889     0.024953  7
     0.001059     0.035103  8
     0.209943     0.046928  9
     0.172931     0.067827 10
     0.161422     0.077240 11
     0.134047     0.100365 12
     0.028308     0.104567 13
     0.001432     0.122184 14
     0.133215     0.143576 15
     0.290960     0.178364 16
     0.629065     0.213487 17
     0.416513     0.235237 18
     0.234672     0.284298 19
     0.342395     0.336019 20
     0.159057     0.383058 21
     0.145210     0.459341 22
     0.132422     0.549471 23
     0.050087     0.607089 24
     0.029184     0.699000 25
     0.057450     0.730750 26
     0.108388     0.842214 27
     0.060620     0.887627 28
     0.003054     1.160067 29
     0.001243     1.466391 30
     0.002982     1.499281 31
     0.004090     1.510073 32
     0.002300     1.559804 33
     0.002318     1.808080 34
     0.003581     1.957609 35
     0.001394     2.447085 36
 
                       Excitation           Energy                Norm of
 Iteration 37         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.213486743        -0.0058154             0.0543131
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5920.008                   Wall time [min]:   855.906
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.010612    -0.089826  1
     0.056717    -0.052482  2
     0.027933    -0.037089  3
     0.064069    -0.020597  4
     0.003286    -0.018184  5
     0.000684    -0.009138  6
     0.078140     0.022925  7
     0.122369     0.036497  8
     0.040361     0.036497  9
     0.194848     0.059492 10
     0.168890     0.072267 11
     0.149927     0.090791 12
     0.014883     0.104547 13
     0.016391     0.122164 14
     0.114957     0.124484 15
     0.236662     0.168240 16
     0.354427     0.198368 17
     0.656555     0.220870 18
     0.289998     0.258038 19
     0.244784     0.317150 20
     0.293795     0.344601 21
     0.154923     0.411655 22
     0.129704     0.488672 23
     0.122197     0.566560 24
     0.024087     0.667105 25
     0.029176     0.699000 26
     0.061667     0.745883 27
     0.116955     0.853408 28
     0.021212     0.965299 29
     0.000825     1.245036 30
     0.001055     1.469418 31
     0.003643     1.500442 32
     0.003538     1.512621 33
     0.002325     1.564738 34
     0.002503     1.827955 35
     0.004006     1.963952 36
     0.001556     2.450162 37
 
                       Excitation           Energy                Norm of
 Iteration 38         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.220870302         0.0073836             0.0556646
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5951.743                   Wall time [min]:   861.062
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.009612    -0.090138  1
     0.053930    -0.052818  2
     0.031440    -0.037321  3
     0.065708    -0.021626  4
     0.000859    -0.018196  5
     0.000930    -0.009144  6
     0.018185     0.012630  7
     0.156248     0.027085  8
     0.033427     0.034680  9
     0.221289     0.052944 10
     0.169128     0.071022 11
     0.162500     0.084306 12
     0.044965     0.104297 13
     0.103627     0.109457 14
     0.002743     0.122174 15
     0.170195     0.153149 16
     0.271227     0.182401 17
     0.643479     0.214184 18
     0.415237     0.237639 19
     0.217834     0.285491 20
     0.341148     0.335357 21
     0.156166     0.376850 22
     0.144411     0.446310 23
     0.120322     0.525735 24
     0.095390     0.579756 25
     0.011173     0.685802 26
     0.052143     0.709050 27
     0.058244     0.781929 28
     0.113460     0.858045 29
     0.012371     1.033959 30
     0.001952     1.343955 31
     0.001169     1.470366 32
     0.003313     1.502776 33
     0.003846     1.512958 34
     0.002548     1.565949 35
     0.002981     1.857976 36
     0.003958     1.963971 37
     0.001591     2.450782 38
 
                       Excitation           Energy                Norm of
 Iteration 39         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.214183907        -0.0066864             0.0497899
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  5983.464                   Wall time [min]:   866.242
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.009425    -0.090311  1
     0.054122    -0.052883  2
     0.031802    -0.037370  3
     0.064264    -0.022420  4
     0.001626    -0.018194  5
     0.000772    -0.009144  6
     0.000173    -0.001863  7
     0.134948     0.024986  8
     0.009092     0.034971  9
     0.227872     0.050463 10
     0.159291     0.069658 11
     0.169879     0.077120 12
     0.116313     0.098548 13
     0.030334     0.105164 14
     0.002040     0.122173 15
     0.145803     0.136798 16
     0.227729     0.173813 17
     0.474900     0.203836 18
     0.624926     0.224780 19
     0.234351     0.262206 20
     0.259923     0.319057 21
     0.281834     0.344278 22
     0.159729     0.407845 23
     0.125407     0.481288 24
     0.129877     0.562631 25
     0.016768     0.626880 26
     0.013325     0.686145 27
     0.064039     0.721706 28
     0.091194     0.836249 29
     0.085800     0.870865 30
     0.005681     1.091563 31
     0.000292     1.389948 32
     0.000778     1.470715 33
     0.001104     1.505694 34
     0.004693     1.534785 35
     0.003225     1.567448 36
     0.003320     1.871218 37
     0.003711     1.970688 38
     0.001603     2.450763 39
 
                       Excitation           Energy                Norm of
 Iteration 40         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.224779998         0.0105961             0.0576896
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  6015.044                   Wall time [min]:   871.372
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.009593    -0.090354  1
     0.052805    -0.054321  2
     0.032423    -0.037402  3
     0.061431    -0.022868  4
     0.000040    -0.018208  5
     0.026484    -0.012833  6
     0.001492    -0.009141  7
     0.114545     0.023826  8
     0.001345     0.035151  9
     0.196597     0.045738 10
     0.148191     0.061393 11
     0.174673     0.073012 12
     0.140968     0.091331 13
     0.010256     0.105022 14
     0.113262     0.119761 15
     0.026132     0.122243 16
     0.180520     0.162011 17
     0.304301     0.187735 18
     0.664209     0.216841 19
     0.327405     0.241624 20
     0.218437     0.285306 21
     0.338205     0.335038 22
     0.147026     0.369820 23
     0.149204     0.434247 24
     0.115325     0.507141 25
     0.114075     0.572049 26
     0.007474     0.662260 27
     0.037158     0.697972 28
     0.059389     0.743871 29
     0.115980     0.851232 30
     0.030523     0.943487 31
     0.002563     1.187097 32
     0.001806     1.403060 33
     0.000446     1.471098 34
     0.001203     1.505691 35
     0.000181     1.566010 36
     0.004105     1.566010 37
     0.003392     1.871772 38
     0.003940     1.992130 39
     0.001552     2.451388 40
 
                       Excitation           Energy                Norm of
 Iteration 41         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.216841459        -0.0079385             0.0475710
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  6046.655                   Wall time [min]:   876.454
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.010041    -0.090482  1
     0.046259    -0.058097  2
     0.035417    -0.037599  3
     0.043717    -0.023569  4
     0.051214    -0.020397  5
     0.012729    -0.017993  6
     0.000511    -0.009150  7
     0.079505     0.021838  8
     0.025114     0.034313  9
     0.067043     0.037613 10
     0.202771     0.055598 11
     0.174203     0.072136 12
     0.149348     0.086571 13
     0.008726     0.104994 14
     0.097927     0.108018 15
     0.002475     0.122184 16
     0.157052     0.148712 17
     0.253801     0.178738 18
     0.539882     0.209545 19
     0.516661     0.227569 20
     0.245690     0.264105 21
     0.248322     0.321451 22
     0.274070     0.343559 23
     0.159355     0.404998 24
     0.123607     0.473112 25
     0.122768     0.551946 26
     0.061141     0.585497 27
     0.006609     0.662994 28
     0.059180     0.712160 29
     0.039674     0.776000 30
     0.116575     0.852732 31
     0.020117     1.006681 32
     0.005846     1.317556 33
     0.002599     1.405083 34
     0.000733     1.476722 35
     0.001225     1.505689 36
     0.002650     1.567728 37
     0.002245     1.593913 38
     0.003157     1.877050 39
     0.004501     2.016616 40
     0.001509     2.451740 41
 
                       Excitation           Energy                Norm of
 Iteration 42         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.209545239        -0.0072962             0.0562407
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  6078.688                   Wall time [min]:   882.073
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.010541    -0.090528  1
     0.041137    -0.061562  2
     0.037845    -0.037762  3
     0.002054    -0.025379  4
     0.064962    -0.022010  5
     0.008131    -0.018064  6
     0.000513    -0.009150  7
     0.039907     0.017757  8
     0.093595     0.030586  9
     0.045062     0.036849 10
     0.215919     0.053965 11
     0.172722     0.071092 12
     0.151638     0.083016 13
     0.091471     0.100878 14
     0.016380     0.104979 15
     0.004182     0.122179 16
     0.137198     0.134629 17
     0.206843     0.170315 18
     0.328610     0.195161 19
     0.650887     0.218746 20
     0.312015     0.245545 21
     0.198214     0.288896 22
     0.334162     0.334200 23
     0.153015     0.365771 24
     0.148900     0.426559 25
     0.119342     0.498756 26
     0.118759     0.570124 27
     0.003542     0.644155 28
     0.012151     0.667557 29
     0.066568     0.724689 30
     0.036598     0.813566 31
     0.114935     0.854920 32
     0.012965     1.054746 33
     0.004545     1.382384 34
     0.003687     1.407137 35
     0.001819     1.501194 36
     0.002066     1.506469 37
     0.003016     1.567755 38
     0.001477     1.609921 39
     0.002931     1.890118 40
     0.004942     2.028939 41
     0.001499     2.451757 42
 
                       Excitation           Energy                Norm of
 Iteration 43         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.218745889         0.0092007             0.0529414
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  6111.324                   Wall time [min]:   888.343
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.011540    -0.090680  1
     0.039884    -0.064214  2
     0.038832    -0.037829  3
     0.008631    -0.026467  4
     0.065522    -0.022274  5
     0.008199    -0.018063  6
     0.000293    -0.009153  7
     0.029855     0.012909  8
     0.096901     0.029503  9
     0.053123     0.036906 10
     0.215871     0.052931 11
     0.162043     0.068381 12
     0.154307     0.077564 13
     0.103922     0.092733 14
     0.002004     0.104951 15
     0.111696     0.117600 16
     0.023459     0.122402 17
     0.160911     0.157224 18
     0.269467     0.182708 19
     0.584432     0.212481 20
     0.456523     0.230689 21
     0.234351     0.267929 22
     0.254906     0.323355 23
     0.266789     0.344002 24
     0.154063     0.402410 25
     0.119935     0.463988 26
     0.110120     0.531152 27
     0.097732     0.576248 28
     0.000401     0.654228 29
     0.046634     0.699383 30
     0.049687     0.747329 31
     0.109312     0.845277 32
     0.052490     0.917785 33
     0.000627     1.114673 34
     0.000983     1.401702 35
     0.003285     1.417721 36
     0.001278     1.505744 37
     0.001674     1.544622 38
     0.003174     1.567977 39
     0.001582     1.615740 40
     0.002402     1.899725 41
     0.004884     2.030997 42
     0.001486     2.451885 43
 
                       Excitation           Energy                Norm of
 Iteration 44         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.212480711        -0.0062652             0.0461759
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  6143.116                   Wall time [min]:   893.605
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.011775    -0.090722  1
     0.040208    -0.065189  2
     0.038857    -0.037827  3
     0.007804    -0.026843  4
     0.065242    -0.022250  5
     0.008251    -0.018070  6
     0.000274    -0.009153  7
     0.033039     0.008781  8
     0.090490     0.029630  9
     0.046647     0.035983 10
     0.175567     0.052164 11
     0.139437     0.060989 12
     0.167159     0.074130 13
     0.133008     0.088303 14
     0.012276     0.104861 15
     0.090826     0.108796 16
     0.013285     0.122357 17
     0.161285     0.146823 18
     0.224857     0.177118 19
     0.399537     0.202531 20
     0.625410     0.221732 21
     0.268483     0.250900 22
     0.184837     0.292871 23
     0.327345     0.333338 24
     0.161660     0.362204 25
     0.149010     0.421296 26
     0.120636     0.492403 27
     0.122961     0.566862 28
     0.015228     0.604513 29
     0.000819     0.654003 30
     0.062364     0.712606 31
     0.029706     0.770334 32
     0.114878     0.848242 33
     0.032221     0.988846 34
     0.009955     1.226652 35
     0.000841     1.401711 36
     0.001508     1.428675 37
     0.001292     1.505746 38
     0.002629     1.567778 39
     0.000406     1.575488 40
     0.001657     1.615820 41
     0.002341     1.903569 42
     0.005080     2.038137 43
     0.001334     2.455445 44
 
                       Excitation           Energy                Norm of
 Iteration 45         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.221732080         0.0092514             0.0571405
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  6175.282                   Wall time [min]:   899.288
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.011332    -0.090600  1
     0.040384    -0.065533  2
     0.038869    -0.037829  3
     0.006892    -0.026881  4
     0.065015    -0.022212  5
     0.007394    -0.018148  6
     0.000283    -0.009153  7
     0.031320     0.003629  8
     0.021960     0.031049  9
     0.049572     0.031049 10
     0.127523     0.051871 11
     0.079306     0.051871 12
     0.175773     0.072313 13
     0.130424     0.083434 14
     0.078208     0.097877 15
     0.009391     0.105053 16
     0.077274     0.121071 17
     0.102927     0.126139 18
     0.158087     0.160035 19
     0.270991     0.183614 20
     0.585359     0.212776 21
     0.449231     0.230760 22
     0.233766     0.266690 23
     0.231645     0.320903 24
     0.284215     0.341180 25
     0.148737     0.391393 26
     0.121743     0.443970 27
     0.117206     0.509585 28
     0.111614     0.572715 29
     0.003129     0.651049 30
     0.010197     0.665604 31
     0.064833     0.721128 32
     0.028524     0.791829 33
     0.116364     0.852319 34
     0.020786     1.024717 35
     0.009889     1.317979 36
     0.000113     1.403061 37
     0.000745     1.449837 38
     0.001340     1.505774 39
     0.003053     1.567911 40
     0.000764     1.591025 41
     0.001425     1.618167 42
     0.002405     1.904071 43
     0.005305     2.058431 44
     0.001200     2.458351 45
 
                       Excitation           Energy                Norm of
 Iteration 46         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.212776415        -0.0089557             0.0475590
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  6206.802                   Wall time [min]:   904.507
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.011347    -0.090678  1
     0.040450    -0.065534  2
     0.038896    -0.037829  3
     0.007358    -0.026891  4
     0.065348    -0.022242  5
     0.006105    -0.018402  6
     0.000040    -0.009174  7
     0.022872    -0.001752  8
     0.007086     0.027156  9
     0.093599     0.027156 10
     0.137408     0.043245 11
     0.194267     0.051421 12
     0.181691     0.066413 13
     0.149093     0.076721 14
     0.114225     0.090367 15
     0.003199     0.104948 16
     0.096826     0.112054 17
     0.013757     0.123179 18
     0.164687     0.150424 19
     0.236332     0.179138 20
     0.427375     0.205167 21
     0.603212     0.222768 22
     0.264146     0.252272 23
     0.171222     0.292153 24
     0.319232     0.331648 25
     0.177903     0.357446 26
     0.149745     0.415932 27
     0.115646     0.482149 28
     0.102331     0.546052 29
     0.089116     0.576972 30
     0.002092     0.652509 31
     0.054193     0.704396 32
     0.038343     0.746438 33
     0.078870     0.827300 34
     0.092950     0.877626 35
     0.009092     1.058455 36
     0.007448     1.359082 37
     0.000963     1.406252 38
     0.001586     1.485456 39
     0.001672     1.506886 40
     0.003288     1.569330 41
     0.001417     1.595412 42
     0.000712     1.636862 43
     0.002313     1.904756 44
     0.005365     2.072248 45
     0.001069     2.467279 46
 
                       Excitation           Energy                Norm of
 Iteration 47         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.222768303         0.0099919             0.0525974
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  6239.160                   Wall time [min]:   910.179
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.011308    -0.090656  1
     0.040447    -0.065533  2
     0.038905    -0.037829  3
     0.006942    -0.027024  4
     0.065183    -0.022247  5
     0.004638    -0.018673  6
     0.000036    -0.009184  7
     0.013729    -0.003890  8
     0.020763     0.019028  9
     0.096397     0.029076 10
     0.083755     0.037838 11
     0.149131     0.051557 12
     0.180724     0.061799 13
     0.158478     0.075517 14
     0.119391     0.088440 15
     0.028924     0.104594 16
     0.079249     0.107057 17
     0.014959     0.123178 18
     0.142780     0.140041 19
     0.150866     0.168547 20
     0.263060     0.186172 21
     0.603076     0.213822 22
     0.420684     0.232145 23
     0.232280     0.267054 24
     0.213885     0.320689 25
     0.286141     0.338942 26
     0.148694     0.381293 27
     0.129795     0.431649 28
     0.121268     0.500425 29
     0.117719     0.570494 30
     0.002597     0.609385 31
     0.001554     0.652567 32
     0.063265     0.711750 33
     0.024546     0.765055 34
     0.109256     0.841104 35
     0.049529     0.959170 36
     0.007500     1.122498 37
     0.005893     1.363977 38
     0.000240     1.412278 39
     0.001267     1.505046 40
     0.000524     1.515581 41
     0.003093     1.571954 42
     0.001414     1.597122 43
     0.001622     1.651673 44
     0.001754     1.910105 45
     0.005141     2.077785 46
     0.001245     2.477486 47
 
                       Excitation           Energy                Norm of
 Iteration 48         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.213821797        -0.0089465             0.0522941
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  6271.361                   Wall time [min]:   915.785
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.011094    -0.090619  1
     0.041092    -0.066040  2
     0.038955    -0.037829  3
     0.005198    -0.027235  4
     0.065392    -0.022260  5
     0.004303    -0.018842  6
     0.000356    -0.009193  7
     0.009822    -0.004117  8
     0.049246     0.011561  9
     0.012481     0.030585 10
     0.068479     0.030585 11
     0.157459     0.051426 12
     0.141757     0.057965 13
     0.166805     0.073868 14
     0.113008     0.083876 15
     0.071019     0.094859 16
     0.006192     0.105154 17
     0.104476     0.116607 18
     0.010960     0.123485 19
     0.160140     0.153027 20
     0.247467     0.180211 21
     0.456711     0.207380 22
     0.564443     0.223732 23
     0.265789     0.252540 24
     0.165385     0.291524 25
     0.309604     0.330398 26
     0.195440     0.354071 27
     0.144530     0.411691 28
     0.105284     0.465315 29
     0.106519     0.521427 30
     0.107325     0.573446 31
     0.002015     0.652396 32
     0.011215     0.669156 33
     0.063504     0.717416 34
     0.024204     0.775781 35
     0.115367     0.848095 36
     0.029138     1.006952 37
     0.011789     1.253815 38
     0.005341     1.364441 39
     0.000940     1.418705 40
     0.001515     1.505649 41
     0.001410     1.536917 42
     0.002768     1.575577 43
     0.001592     1.610410 44
     0.002404     1.658207 45
     0.001242     1.920223 46
     0.005098     2.078504 47
     0.001311     2.481083 48
 
                       Excitation           Energy                Norm of
 Iteration 49         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.223731950         0.0099102             0.0479965
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  6303.108                   Wall time [min]:   920.897
 
 Calculate sigma vector for root  2
 
 Overlap with the target guess and the eigenvalue:
     0.011431    -0.090608  1
     0.039693    -0.068344  2
     0.039121    -0.037833  3
     0.004568    -0.027518  4
     0.065206    -0.022301  5
     0.005438    -0.018897  6
     0.000302    -0.009193  7
     0.011484    -0.004274  8
     0.033527     0.003469  9
     0.101540     0.028384 10
     0.014464     0.028384 11
     0.202194     0.048372 12
     0.107278     0.057000 13
     0.182022     0.071250 14
     0.123423     0.079475 15
     0.097316     0.091051 16
     0.003302     0.105146 17
     0.094652     0.110923 18
     0.001373     0.123412 19
     0.158634     0.148312 20
     0.214316     0.177257 21
     0.233981     0.195344 22
     0.621514     0.215865 23
     0.383913     0.235798 24
     0.216264     0.269581 25
     0.210322     0.321845 26
     0.280264     0.337648 27
     0.153033     0.374738 28
     0.134165     0.425189 29
     0.121680     0.494008 30
     0.098186     0.559893 31
     0.075476     0.578130 32
     0.002132     0.652340 33
     0.058688     0.707395 34
     0.028218     0.743180 35
     0.045034     0.795806 36
     0.112448     0.867533 37
     0.013601     1.034094 38
     0.001369     1.352320 39
     0.007100     1.371801 40
     0.002291     1.429324 41
     0.001527     1.506117 42
     0.001693     1.544352 43
     0.002763     1.577035 44
     0.000810     1.640198 45
     0.002657     1.662499 46
     0.001403     1.925535 47
     0.004986     2.081100 48
     0.001291     2.481287 49
 
                       Excitation           Energy                Norm of
 Iteration 50         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  2           0.215864856        -0.0078671             0.0508324
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  6334.923                   Wall time [min]:   926.307
 
 ERROR : Convergence not achieved in                     50  iterations!
 
 The micro iteration of pre-optimization has converged in 49 steps.
 
 
 ============================================================================
 
 The macro iteration of pre-optimization has converged in 50 steps!
 
 Starting DF-LR-CC2 iteration for root  2
 
 Iteration   1
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.045496851         0.0067458             0.0507497
 ============================================================================
 CPU time [min]:  6367.070                   Wall time [min]:   931.500
 
 Iteration   2
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.050590736        -0.0050939             0.0302993
 ============================================================================
 CPU time [min]:  6398.863                   Wall time [min]:   936.576
 
 Iteration   3
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.051180664        -0.0005899             0.0319126
 ============================================================================
 CPU time [min]:  6430.853                   Wall time [min]:   942.152
 
 Iteration   4
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.045312342         0.0058683             0.0223475
 ============================================================================
 CPU time [min]:  6463.017                   Wall time [min]:   947.600
 
 Iteration   5
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.047152227        -0.0018399             0.0206044
 ============================================================================
 CPU time [min]:  6494.912                   Wall time [min]:   952.694
 
 Iteration   6
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.047624643        -0.0004724             0.0215231
 ============================================================================
 CPU time [min]:  6526.932                   Wall time [min]:   957.981
 
 Iteration   7
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.045649349         0.0019753             0.0170030
 ============================================================================
 CPU time [min]:  6558.681                   Wall time [min]:   963.077
 
 Iteration   8
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.046914633        -0.0012653             0.0159298
 ============================================================================
 CPU time [min]:  6590.270                   Wall time [min]:   968.128
 
 Iteration   9
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.046905211         0.0000094             0.0163233
 ============================================================================
 CPU time [min]:  6621.948                   Wall time [min]:   973.378
 
 Iteration  10
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.045565427         0.0013398             0.0141915
 ============================================================================
 CPU time [min]:  6654.028                   Wall time [min]:   978.946
 
 Iteration  11
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.046872544        -0.0013071             0.0133349
 ============================================================================
 CPU time [min]:  6685.731                   Wall time [min]:   984.056
 
 Iteration  12
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.045950850         0.0009217             0.0130930
 ============================================================================
 CPU time [min]:  6717.210                   Wall time [min]:   989.087
 
 Iteration  13
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.046218810        -0.0002680             0.0118479
 ============================================================================
 CPU time [min]:  6749.431                   Wall time [min]:   994.800
 
 Iteration  14
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.046676275        -0.0004575             0.0117932
 ============================================================================
 CPU time [min]:  6781.430                   Wall time [min]:  1000.327
 
 Iteration  15
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.046280402         0.0003959             0.0114416
 ============================================================================
 CPU time [min]:  6813.276                   Wall time [min]:  1005.804
 
 Iteration  16
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.046621002        -0.0003406             0.0110013
 ============================================================================
 CPU time [min]:  6844.830                   Wall time [min]:  1011.058
 
 
 Final result in atomic units for root  2:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total LR-CC2 energy:           -7714.046621002057
 CC2 excitation energy:             0.221486547966
 Spin multiplicity:                 1
 
 ============================================================================
 
 Oscillator strength is not implemented for CC2 method!
 Retrieve a J_ai^Q fitted MO integral list...
 Retrieve a J_ij^Q fitted MO integral list in upper triangle form...
 Retrieve a J_ab^Q fitted MO integral list in upper triangle form...
 Unpack the upper triangle lists
 
 Starting DF-CC2 iteration for root  3
 
 Iteration   1
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.226276315        -6.5348214             0.3753675
 ============================================================================
 CPU time [min]:  6860.463                   Wall time [min]:  1013.596
 
 Iteration   2
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.511297777        -0.2850215             0.2318783
 ============================================================================
 CPU time [min]:  6875.936                   Wall time [min]:  1016.096
 
 Iteration   3
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.883727032        -0.3724293             0.1440363
 ============================================================================
 CPU time [min]:  6891.677                   Wall time [min]:  1018.759
 
 Iteration   4
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.167858407        -0.2841314             0.0706867
 ============================================================================
 CPU time [min]:  6907.303                   Wall time [min]:  1021.270
 
 Iteration   5
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.158341112         0.0095173             0.0486103
 ============================================================================
 CPU time [min]:  6922.923                   Wall time [min]:  1023.797
 
 Iteration   6
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.252938514        -0.0945974             0.0310714
 ============================================================================
 CPU time [min]:  6938.463                   Wall time [min]:  1026.273
 
 Iteration   7
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.201276221         0.0516623             0.0309218
 ============================================================================
 CPU time [min]:  6953.990                   Wall time [min]:  1028.783
 
 Iteration   8
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.229022094        -0.0277459             0.0213621
 ============================================================================
 CPU time [min]:  6969.418                   Wall time [min]:  1031.308
 
 Iteration   9
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.242625415        -0.0136033             0.0162223
 ============================================================================
 CPU time [min]:  6984.799                   Wall time [min]:  1033.827
 
 Iteration  10
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.250367967        -0.0077426             0.0135113
 ============================================================================
 CPU time [min]:  7000.298                   Wall time [min]:  1036.319
 
 Iteration  11
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.256233459        -0.0058655             0.0104265
 ============================================================================
 CPU time [min]:  7015.851                   Wall time [min]:  1038.806
 
 Iteration  12
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.263544284        -0.0073108             0.0065437
 ============================================================================
 CPU time [min]:  7031.382                   Wall time [min]:  1041.299
 
 Iteration  13
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268524647        -0.0049804             0.0031577
 ============================================================================
 CPU time [min]:  7047.674                   Wall time [min]:  1044.465
 
 Iteration  14
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270230692        -0.0017060             0.0016309
 ============================================================================
 CPU time [min]:  7063.164                   Wall time [min]:  1046.963
 
 Iteration  15
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270822453        -0.0005918             0.0010925
 ============================================================================
 CPU time [min]:  7079.044                   Wall time [min]:  1049.968
 
 Iteration  16
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270698561         0.0001239             0.0007436
 ============================================================================
 CPU time [min]:  7094.636                   Wall time [min]:  1052.508
 
 Iteration  17
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270821405        -0.0001228             0.0005658
 ============================================================================
 CPU time [min]:  7110.133                   Wall time [min]:  1055.031
 
 Iteration  18
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270772026         0.0000494             0.0004501
 ============================================================================
 CPU time [min]:  7125.737                   Wall time [min]:  1057.578
 
 Iteration  19
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270869036        -0.0000970             0.0004009
 ============================================================================
 CPU time [min]:  7141.201                   Wall time [min]:  1060.073
 
 Iteration  20
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270883160        -0.0000141             0.0003780
 ============================================================================
 CPU time [min]:  7157.363                   Wall time [min]:  1063.168
 
 Iteration  21
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270877984         0.0000052             0.0003026
 ============================================================================
 CPU time [min]:  7172.841                   Wall time [min]:  1065.690
 
 Iteration  22
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270862080         0.0000159             0.0002364
 ============================================================================
 CPU time [min]:  7188.372                   Wall time [min]:  1068.194
 
 Iteration  23
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270879077        -0.0000170             0.0001619
 ============================================================================
 CPU time [min]:  7203.798                   Wall time [min]:  1070.662
 
 Iteration  24
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270870412         0.0000087             0.0001314
 ============================================================================
 CPU time [min]:  7219.311                   Wall time [min]:  1073.205
 
 Iteration  25
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270862521         0.0000079             0.0001084
 ============================================================================
 CPU time [min]:  7234.907                   Wall time [min]:  1075.677
 
 Iteration  26
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270845226         0.0000173             0.0000825
 ============================================================================
 CPU time [min]:  7250.385                   Wall time [min]:  1078.160
 
 Iteration  27
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270843840         0.0000014             0.0000636
 ============================================================================
 CPU time [min]:  7265.800                   Wall time [min]:  1080.633
 
 Iteration  28
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270850191        -0.0000064             0.0000395
 ============================================================================
 CPU time [min]:  7281.207                   Wall time [min]:  1083.147
 
 Iteration  29
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270862083        -0.0000119             0.0000224
 ============================================================================
 CPU time [min]:  7296.591                   Wall time [min]:  1085.615
 
 Iteration  30
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270866730        -0.0000046             0.0000141
 ============================================================================
 CPU time [min]:  7312.328                   Wall time [min]:  1088.214
 
 Iteration  31
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270867256        -0.0000005             0.0000098
 ============================================================================
 CPU time [min]:  7327.834                   Wall time [min]:  1090.698
 
 Iteration  32
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270867085         0.0000002             0.0000074
 ============================================================================
 CPU time [min]:  7343.381                   Wall time [min]:  1093.198
 
 Iteration  33
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270867775        -0.0000007             0.0000063
 ============================================================================
 CPU time [min]:  7358.813                   Wall time [min]:  1095.705
 
 Iteration  34
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270868211        -0.0000004             0.0000057
 ============================================================================
 CPU time [min]:  7374.345                   Wall time [min]:  1098.206
 
 Iteration  35
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270867727         0.0000005             0.0000050
 ============================================================================
 CPU time [min]:  7390.024                   Wall time [min]:  1100.954
 
 Iteration  36
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270866089         0.0000016             0.0000041
 ============================================================================
 CPU time [min]:  7405.399                   Wall time [min]:  1103.447
 
 Iteration  37
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270865302         0.0000008             0.0000036
 ============================================================================
 CPU time [min]:  7421.027                   Wall time [min]:  1105.950
 
 Iteration  38
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270865253         0.0000000             0.0000028
 ============================================================================
 CPU time [min]:  7436.502                   Wall time [min]:  1108.485
 
 Iteration  39
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270865866        -0.0000006             0.0000021
 ============================================================================
 CPU time [min]:  7451.941                   Wall time [min]:  1110.990
 
 Iteration  40
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270866297        -0.0000004             0.0000015
 ============================================================================
 CPU time [min]:  7467.370                   Wall time [min]:  1113.466
 
 Iteration  41
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270866587        -0.0000003             0.0000012
 ============================================================================
 CPU time [min]:  7482.873                   Wall time [min]:  1115.954
 
 Iteration  42
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270866841        -0.0000003             0.0000008
 ============================================================================
 CPU time [min]:  7498.782                   Wall time [min]:  1118.744
 
 The CC2 iteration has converged in 42 steps.
 
 Final result in atomic units for root  3:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total MP2 energy:              -7713.226276315450
 MP2 correlation energy:           -6.534821388621
 Total CC2 energy:              -7714.270866841447
 CC2 correlation energy:           -7.579411914618
 
 ============================================================================
 
 Calculate intermediates and store those on disk
 for excited state calculations...
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 ============================================================================
 
 Projection
 
 Overlap of the k-th CIS EV with the previous second order method EVs:
  0.019555    1
  0.028403    2
 
 Second order method overlap matrix:
   1.0000000  -0.0390694
  -0.0390694   1.0000000
 
 Calculate pre-optimized initial guesses for cc2 calculations
 Incore algorithm
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.272869  1
 
 Threshold for this macro iteration:   0.2115686301
 
                       Excitation           Energy                Norm of
 Iteration  1         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.272868555         0.2115686             0.1234809
 ============================================================================
  1/ 1 states have converged.
 
 CPU time [min]:  7545.703                   Wall time [min]:  1126.358
 
 
 The micro iteration of pre-optimization has converged in  1 steps.
 
 
 ============================================================================
 Restart
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.253667  1
 
 Threshold for this macro iteration:   0.0192017927
 
                       Excitation           Energy                Norm of
 Iteration  2         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.253666762        -0.0192018             0.1410124
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  7576.926                   Wall time [min]:  1131.492
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.719255     0.114855  1
     0.755696     0.378212  2
 
                       Excitation           Energy                Norm of
 Iteration  3         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.378211537         0.1245448             0.2181651
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  7608.060                   Wall time [min]:  1136.441
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.712131     0.113890  1
     0.195659     0.261036  2
     0.740631     0.381883  3
 
                       Excitation           Energy                Norm of
 Iteration  4         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.381883198         0.0036717             0.2202958
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  7639.320                   Wall time [min]:  1141.399
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.710035     0.113668  1
     0.040635     0.244442  2
     0.210110     0.261816  3
     0.737996     0.382612  4
 
                       Excitation           Energy                Norm of
 Iteration  5         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.382611673         0.0007285             0.2202447
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  7670.975                   Wall time [min]:  1146.816
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.709861     0.113651  1
     0.033675     0.241809  2
     0.037739     0.251192  3
     0.208766     0.262138  4
     0.737859     0.382646  5
 
                       Excitation           Energy                Norm of
 Iteration  6         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.382645763         0.0000341             0.2202431
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  7702.182                   Wall time [min]:  1151.780
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.708241     0.113478  1
     0.084968     0.222189  2
     0.003031     0.245184  3
     0.039841     0.251229  4
     0.211342     0.262158  5
     0.735608     0.383380  6
 
                       Excitation           Energy                Norm of
 Iteration  7         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.383379792         0.0007340             0.2204503
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  7733.309                   Wall time [min]:  1156.751
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.708162     0.113470  1
     0.041452     0.190463  2
     0.071103     0.228742  3
     0.004742     0.245635  4
     0.053434     0.255008  5
     0.211458     0.262158  6
     0.735391     0.383425  7
 
                       Excitation           Energy                Norm of
 Iteration  8         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.383425489         0.0000457             0.2204180
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  7764.530                   Wall time [min]:  1161.710
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.705165     0.113044  1
     0.010022     0.188638  2
     0.122379     0.215075  3
     0.015020     0.243387  4
     0.016164     0.247205  5
     0.159944     0.260350  6
     0.150645     0.265391  7
     0.732117     0.384312  8
 
                       Excitation           Energy                Norm of
 Iteration  9         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.384312197         0.0008867             0.2209102
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  7795.500                   Wall time [min]:  1166.589
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.704716     0.113013  1
     0.008669     0.188623  2
     0.125797     0.211660  3
     0.002744     0.237919  4
     0.003071     0.245703  5
     0.024066     0.255107  6
     0.218964     0.262605  7
     0.039755     0.275213  8
     0.731970     0.384390  9
 
                       Excitation           Energy                Norm of
 Iteration 10         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.384389888         0.0000777             0.2209567
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  7826.706                   Wall time [min]:  1171.577
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.703334     0.112796  1
     0.005299     0.188591  2
     0.137069     0.208801  3
     0.018430     0.223332  4
     0.002049     0.238091  5
     0.039019     0.253493  6
     0.002503     0.255485  7
     0.226964     0.264299  8
     0.039600     0.275213  9
     0.729431     0.384981 10
 
                       Excitation           Energy                Norm of
 Iteration 11         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.384980914         0.0005910             0.2216463
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  7858.458                   Wall time [min]:  1176.922
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.699778     0.112246  1
     0.001718     0.188522  2
     0.152840     0.205105  3
     0.008239     0.220316  4
     0.030777     0.232533  5
     0.027926     0.241059  6
     0.002411     0.255364  7
     0.009071     0.255589  8
     0.244000     0.268700  9
     0.067487     0.275374 10
     0.724266     0.386111 11
 
                       Excitation           Energy                Norm of
 Iteration 12         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.386111328         0.0011304             0.2228095
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  7889.635                   Wall time [min]:  1181.890
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.699814     0.112238  1
     0.008157     0.188112  2
     0.116786     0.199059  3
     0.100302     0.214032  4
     0.016257     0.220351  5
     0.011204     0.235855  6
     0.074058     0.249912  7
     0.003843     0.255376  8
     0.018806     0.255601  9
     0.208284     0.272296 10
     0.142069     0.276099 11
     0.722150     0.386477 12
 
                       Excitation           Energy                Norm of
 Iteration 13         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.386477414         0.0003661             0.2231321
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  7921.554                   Wall time [min]:  1187.483
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.699506     0.112154  1
     0.013546     0.187939  2
     0.037958     0.188520  3
     0.146339     0.207185  4
     0.012541     0.220347  5
     0.018439     0.235444  6
     0.079779     0.247958  7
     0.001622     0.253553  8
     0.005994     0.255416  9
     0.010141     0.255723 10
     0.157173     0.273308 11
     0.205091     0.277688 12
     0.720254     0.386815 13
 
                       Excitation           Energy                Norm of
 Iteration 14         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.386814576         0.0003372             0.2234116
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  7952.862                   Wall time [min]:  1192.582
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.699225     0.112158  1
     0.003159     0.187906  2
     0.036637     0.188136  3
     0.139851     0.205541  4
     0.017018     0.220301  5
     0.014806     0.234215  6
     0.075231     0.239675  7
     0.031705     0.253333  8
     0.043373     0.253942  9
     0.028432     0.255443 10
     0.000946     0.255824 11
     0.143957     0.273537 12
     0.217276     0.278083 13
     0.718849     0.387170 14
 
                       Excitation           Energy                Norm of
 Iteration 15         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.387169756         0.0003552             0.2237828
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  7984.297                   Wall time [min]:  1197.910
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.699141     0.112117  1
     0.018787     0.187738  2
     0.035275     0.188047  3
     0.138309     0.204528  4
     0.013329     0.220264  5
     0.016486     0.227514  6
     0.056204     0.239211  7
     0.113807     0.249249  8
     0.015485     0.253388  9
     0.033439     0.253986 10
     0.016502     0.255461 11
     0.016481     0.255967 12
     0.082934     0.274006 13
     0.233220     0.283723 14
     0.717819     0.387282 15
 
                       Excitation           Energy                Norm of
 Iteration 16         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.387282311         0.0001126             0.2238453
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8015.477                   Wall time [min]:  1202.844
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.698754     0.112135  1
     0.018669     0.187738  2
     0.035398     0.188044  3
     0.137174     0.204417  4
     0.013616     0.220263  5
     0.003955     0.226597  6
     0.065108     0.235729  7
     0.094630     0.248561  8
     0.021632     0.253379  9
     0.017528     0.253379 10
     0.018274     0.255436 11
     0.016106     0.255964 12
     0.075381     0.267104 13
     0.066365     0.274148 14
     0.232960     0.285833 15
     0.716016     0.387720 16
 
                       Excitation           Energy                Norm of
 Iteration 17         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.387720383         0.0004381             0.2242107
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8046.604                   Wall time [min]:  1207.746
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.698435     0.112143  1
     0.018878     0.187738  2
     0.035336     0.188012  3
     0.134612     0.204212  4
     0.010512     0.220064  5
     0.033948     0.220792  6
     0.068277     0.235656  7
     0.102410     0.248542  8
     0.064091     0.250861  9
     0.038398     0.253362 10
     0.017547     0.253854 11
     0.012344     0.255447 12
     0.014418     0.255970 13
     0.054877     0.268375 14
     0.064431     0.274285 15
     0.232458     0.286061 16
     0.716009     0.387807 17
 
                       Excitation           Energy                Norm of
 Iteration 18         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.387806516         0.0000861             0.2243359
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8077.804                   Wall time [min]:  1212.654
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.698435     0.112145  1
     0.001241     0.187520  2
     0.040147     0.187916  3
     0.124951     0.203341  4
     0.011661     0.220061  5
     0.033453     0.220793  6
     0.088072     0.231360  7
     0.039996     0.236815  8
     0.118431     0.248991  9
     0.045914     0.253326 10
     0.007683     0.253450 11
     0.009718     0.255434 12
     0.014062     0.255971 13
     0.071830     0.261969 14
     0.021472     0.268932 15
     0.046012     0.274513 16
     0.231547     0.290056 17
     0.714441     0.388055 18
 
                       Excitation           Energy                Norm of
 Iteration 19         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.388055399         0.0002489             0.2244882
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8109.871                   Wall time [min]:  1218.200
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.698213     0.112176  1
     0.007001     0.187305  2
     0.040011     0.187904  3
     0.123373     0.202820  4
     0.019661     0.219835  5
     0.030209     0.220524  6
     0.023399     0.225470  7
     0.070795     0.235930  8
     0.124296     0.247422  9
     0.090274     0.249625 10
     0.021228     0.253424 11
     0.058165     0.255206 12
     0.050183     0.255463 13
     0.049839     0.256874 14
     0.007946     0.265632 15
     0.013383     0.271465 16
     0.035337     0.274698 17
     0.237716     0.294006 18
     0.711521     0.388617 19
 
                       Excitation           Energy                Norm of
 Iteration 20         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.388617182         0.0005618             0.2247619
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8141.128                   Wall time [min]:  1223.395
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.693033     0.111613  1
     0.012729     0.187111  2
     0.047387     0.187809  3
     0.140565     0.201950  4
     0.045673     0.215676  5
     0.016697     0.220277  6
     0.016445     0.224512  7
     0.079505     0.233588  8
     0.076169     0.245670  9
     0.022570     0.250109 10
     0.082900     0.250109 11
     0.021302     0.253424 12
     0.020674     0.255490 13
     0.021184     0.255652 14
     0.037021     0.258728 15
     0.007753     0.265631 16
     0.014872     0.271527 17
     0.036551     0.275696 18
     0.255779     0.295040 19
     0.703836     0.390543 20
 
                       Excitation           Energy                Norm of
 Iteration 21         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.390543113         0.0019259             0.2269505
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8172.360                   Wall time [min]:  1228.354
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.689638     0.111128  1
     0.035258     0.186435  2
     0.047806     0.187807  3
     0.159803     0.201238  4
     0.057926     0.210725  5
     0.014042     0.220247  6
     0.004262     0.221420  7
     0.092422     0.231430  8
     0.015758     0.236853  9
     0.103387     0.246111 10
     0.103975     0.250079 11
     0.016505     0.253116 12
     0.043445     0.253919 13
     0.021159     0.255468 14
     0.022042     0.255686 15
     0.039415     0.258917 16
     0.007697     0.265634 17
     0.013549     0.271698 18
     0.036657     0.275763 19
     0.258597     0.295186 20
     0.702065     0.391037 21
 
                       Excitation           Energy                Norm of
 Iteration 22         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.391036590         0.0004935             0.2277274
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8204.093                   Wall time [min]:  1233.933
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.686565     0.110455  1
     0.014879     0.185795  2
     0.055794     0.187738  3
     0.152235     0.201197  4
     0.038917     0.203166  5
     0.067643     0.214576  6
     0.019401     0.220307  7
     0.006232     0.226741  8
     0.094704     0.232069  9
     0.083503     0.245666 10
     0.083341     0.250200 11
     0.011570     0.252423 12
     0.019009     0.253811 13
     0.023326     0.255278 14
     0.007809     0.255388 15
     0.068774     0.257795 16
     0.057163     0.265546 17
     0.004545     0.265546 18
     0.003817     0.272035 19
     0.049833     0.275977 20
     0.269770     0.295396 21
     0.695347     0.392514 22
 
                       Excitation           Energy                Norm of
 Iteration 23         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.392513600         0.0014770             0.2295851
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8235.390                   Wall time [min]:  1238.856
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.686423     0.110423  1
     0.014909     0.185794  2
     0.055813     0.187737  3
     0.150925     0.201197  4
     0.040658     0.202006  5
     0.056702     0.212731  6
     0.011271     0.220148  7
     0.009011     0.224138  8
     0.081792     0.231517  9
     0.085163     0.245185 10
     0.063877     0.248497 11
     0.025585     0.252094 12
     0.010136     0.253657 13
     0.083325     0.254754 14
     0.019300     0.255424 15
     0.069892     0.257392 16
     0.023512     0.260629 17
     0.005184     0.265655 18
     0.032052     0.271934 19
     0.101863     0.274618 20
     0.142702     0.276759 21
     0.229816     0.297936 22
     0.694915     0.392710 23
 
                       Excitation           Energy                Norm of
 Iteration 24         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.392710336         0.0001967             0.2298785
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8266.637                   Wall time [min]:  1243.827
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.686421     0.110421  1
     0.014839     0.185794  2
     0.056020     0.187734  3
     0.157840     0.201152  4
     0.015048     0.201728  5
     0.049524     0.211828  6
     0.006739     0.220046  7
     0.015412     0.223470  8
     0.077854     0.231326  9
     0.086196     0.245011 10
     0.061827     0.248170 11
     0.021220     0.252071 12
     0.012108     0.253403 13
     0.087432     0.254546 14
     0.026062     0.255377 15
     0.069030     0.257291 16
     0.024130     0.260357 17
     0.005508     0.265650 18
     0.011912     0.268841 19
     0.000721     0.272789 20
     0.079237     0.274931 21
     0.179733     0.277615 22
     0.213931     0.299238 23
     0.694877     0.392748 24
 
                       Excitation           Energy                Norm of
 Iteration 25         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.392748195         0.0000379             0.2299379
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8297.984                   Wall time [min]:  1248.804
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.679990     0.109536  1
     0.003401     0.185536  2
     0.067801     0.187537  3
     0.163180     0.200859  4
     0.056859     0.201442  5
     0.033691     0.211373  6
     0.061225     0.218516  7
     0.011436     0.220040  8
     0.063867     0.231041  9
     0.093719     0.239609 10
     0.081182     0.245797 11
     0.024711     0.251734 12
     0.047785     0.252885 13
     0.141865     0.254369 14
     0.047359     0.255002 15
     0.020487     0.255649 16
     0.024823     0.259765 17
     0.010570     0.265602 18
     0.002292     0.268824 19
     0.146357     0.270006 20
     0.026555     0.272824 21
     0.118720     0.276731 22
     0.035408     0.283210 23
     0.203456     0.299621 24
     0.691278     0.394073 25
 
                       Excitation           Energy                Norm of
 Iteration 26         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.394073174         0.0013250             0.2323139
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8329.437                   Wall time [min]:  1253.744
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.678872     0.109399  1
     0.010993     0.185360  2
     0.069942     0.187460  3
     0.161049     0.200828  4
     0.066740     0.201388  5
     0.006237     0.208798  6
     0.077813     0.217153  7
     0.011789     0.220039  8
     0.054768     0.230889  9
     0.102554     0.236857 10
     0.083524     0.245745 11
     0.010709     0.251384 12
     0.046611     0.252886 13
     0.142492     0.254136 14
     0.021919     0.254895 15
     0.009616     0.255601 16
     0.027285     0.259694 17
     0.009773     0.265606 18
     0.031835     0.268686 19
     0.122311     0.269485 20
     0.045955     0.271907 21
     0.037650     0.273020 22
     0.120652     0.276803 23
     0.035155     0.283216 24
     0.203270     0.299624 25
     0.691010     0.394199 26
 
                       Excitation           Energy                Norm of
 Iteration 27         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.394199020         0.0001258             0.2325835
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8361.055                   Wall time [min]:  1258.906
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.677793     0.109254  1
     0.015468     0.185239  2
     0.070788     0.187447  3
     0.158524     0.200786  4
     0.076185     0.201347  5
     0.006492     0.207439  6
     0.083156     0.216719  7
     0.011342     0.220037  8
     0.051882     0.230853  9
     0.106540     0.236395 10
     0.083386     0.245738 11
     0.006185     0.249473 12
     0.010757     0.251388 13
     0.046517     0.252889 14
     0.143474     0.254141 15
     0.022847     0.254904 16
     0.012010     0.255637 17
     0.027120     0.259698 18
     0.010155     0.265604 19
     0.004658     0.268796 20
     0.149374     0.270118 21
     0.030020     0.272781 22
     0.008530     0.273988 23
     0.118109     0.276809 24
     0.025156     0.283541 25
     0.199706     0.299797 26
     0.690508     0.394396 27
 
                       Excitation           Energy                Norm of
 Iteration 28         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.394395832         0.0001968             0.2329450
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8392.309                   Wall time [min]:  1263.825
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.677730     0.109252  1
     0.017362     0.185217  2
     0.071438     0.187343  3
     0.155639     0.200743  4
     0.082564     0.201331  5
     0.006394     0.206823  6
     0.081229     0.216383  7
     0.012873     0.220024  8
     0.045454     0.230089  9
     0.108554     0.235866 10
     0.083846     0.245731 11
     0.003608     0.248608 12
     0.010975     0.251388 13
     0.050032     0.252864 14
     0.137699     0.254064 15
     0.012203     0.254880 16
     0.009551     0.255631 17
     0.029118     0.259670 18
     0.011932     0.265555 19
     0.015985     0.267987 20
     0.046938     0.269103 21
     0.143282     0.270822 22
     0.005614     0.273124 23
     0.034840     0.274559 24
     0.116054     0.276821 25
     0.019256     0.283770 26
     0.198591     0.299902 27
     0.690507     0.394396 28
 
                       Excitation           Energy                Norm of
 Iteration 29         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.394395922         0.0000001             0.2329445
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8423.861                   Wall time [min]:  1268.987
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.677557     0.109194  1
     0.024666     0.185158  2
     0.065201     0.186555  3
     0.146799     0.200562  4
     0.090327     0.201327  5
     0.018175     0.205536  6
     0.019285     0.213413  7
     0.054195     0.219558  8
     0.072847     0.221966  9
     0.042746     0.233001 10
     0.105780     0.236486 11
     0.082539     0.245767 12
     0.008375     0.249029 13
     0.007303     0.251414 14
     0.043789     0.252908 15
     0.145576     0.254194 16
     0.031967     0.254939 17
     0.015219     0.255651 18
     0.031110     0.259664 19
     0.011007     0.265587 20
     0.006339     0.268654 21
     0.158011     0.270431 22
     0.031465     0.271915 23
     0.033160     0.274176 24
     0.116371     0.276823 25
     0.055800     0.276987 26
     0.009811     0.284055 27
     0.194225     0.300227 28
     0.690225     0.394495 29
 
                       Excitation           Energy                Norm of
 Iteration 30         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.394495197         0.0000993             0.2331179
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8455.385                   Wall time [min]:  1273.942
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.677035     0.109155  1
     0.017543     0.185085  2
     0.062901     0.186152  3
     0.145684     0.200561  4
     0.082173     0.201221  5
     0.045003     0.205396  6
     0.054981     0.206221  7
     0.081382     0.215621  8
     0.022420     0.219857  9
     0.034578     0.230665 10
     0.100918     0.235255 11
     0.087859     0.245696 12
     0.004155     0.248957 13
     0.001347     0.251286 14
     0.040566     0.252903 15
     0.149216     0.254128 16
     0.041375     0.254912 17
     0.015773     0.255634 18
     0.031788     0.259655 19
     0.014831     0.265516 20
     0.002839     0.268639 21
     0.155618     0.270442 22
     0.025277     0.271881 23
     0.059410     0.273631 24
     0.108015     0.276216 25
     0.017997     0.276986 26
     0.009447     0.281963 27
     0.000822     0.285553 28
     0.194591     0.301018 29
     0.690013     0.394548 30
 
                       Excitation           Energy                Norm of
 Iteration 31         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.394547939         0.0000527             0.2332079
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8486.713                   Wall time [min]:  1278.905
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.668702     0.107975  1
     0.014980     0.185079  2
     0.066064     0.186143  3
     0.159385     0.200513  4
     0.072699     0.201119  5
     0.002534     0.204835  6
     0.062632     0.205540  7
     0.031136     0.214425  8
     0.007531     0.219825  9
     0.122271     0.226167 10
     0.076484     0.234879 11
     0.055026     0.245728 12
     0.231267     0.247471 13
     0.014867     0.248967 14
     0.024387     0.251316 15
     0.030223     0.253109 16
     0.001400     0.254809 17
     0.001689     0.255607 18
     0.032979     0.259630 19
     0.079450     0.262347 20
     0.080224     0.266909 21
     0.052197     0.268720 22
     0.056329     0.271769 23
     0.003655     0.272526 24
     0.001185     0.274515 25
     0.016515     0.276986 26
     0.031377     0.281658 27
     0.019919     0.282852 28
     0.023361     0.287019 29
     0.160092     0.308161 30
     0.690197     0.395285 31
 
                       Excitation           Energy                Norm of
 Iteration 32         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.395284967         0.0007370             0.2345101
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8518.122                   Wall time [min]:  1283.832
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.664481     0.107354  1
     0.017646     0.185048  2
     0.064850     0.186137  3
     0.160121     0.200493  4
     0.073254     0.201103  5
     0.007702     0.204326  6
     0.058277     0.205509  7
     0.000274     0.213974  8
     0.036475     0.219469  9
     0.158182     0.223621 10
     0.073218     0.234817 11
     0.100076     0.245591 12
     0.189866     0.246660 13
     0.006888     0.248962 14
     0.003422     0.251052 15
     0.034965     0.253088 16
     0.004967     0.254767 17
     0.003119     0.255604 18
     0.032478     0.259551 19
     0.075493     0.262177 20
     0.086542     0.266902 21
     0.051052     0.268259 22
     0.012289     0.270834 23
     0.035070     0.272245 24
     0.043788     0.274212 25
     0.039863     0.274759 26
     0.029673     0.277071 27
     0.046966     0.281735 28
     0.009538     0.283469 29
     0.011576     0.287199 30
     0.140022     0.309869 31
     0.688748     0.396051 32
 
                       Excitation           Energy                Norm of
 Iteration 33         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.396051445         0.0007665             0.2357031
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8549.609                   Wall time [min]:  1288.811
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.659385     0.106641  1
     0.017692     0.185048  2
     0.061803     0.186105  3
     0.160132     0.200495  4
     0.065479     0.201072  5
     0.022269     0.204035  6
     0.050826     0.205449  7
     0.039036     0.213253  8
     0.024803     0.218571  9
     0.184668     0.222668 10
     0.059986     0.234733 11
     0.197848     0.241982 12
     0.224043     0.245619 13
     0.001215     0.248952 14
     0.006971     0.251045 15
     0.032186     0.253079 16
     0.001559     0.254693 17
     0.003379     0.255555 18
     0.031717     0.259500 19
     0.075003     0.261712 20
     0.079240     0.266600 21
     0.048772     0.268264 22
     0.010545     0.270823 23
     0.049799     0.271910 24
     0.018770     0.272638 25
     0.004547     0.274528 26
     0.016776     0.276750 27
     0.033648     0.277104 28
     0.029131     0.282760 29
     0.017398     0.283715 30
     0.007278     0.287645 31
     0.126986     0.312115 32
     0.688650     0.396404 33
 
                       Excitation           Energy                Norm of
 Iteration 34         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.396404220         0.0003528             0.2362820
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8581.633                   Wall time [min]:  1294.411
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.657042     0.106206  1
     0.019672     0.185038  2
     0.059106     0.185967  3
     0.157742     0.199863  4
     0.017989     0.200906  5
     0.036281     0.203116  6
     0.036797     0.205362  7
     0.033773     0.213224  8
     0.050121     0.216072  9
     0.143934     0.221668 10
     0.057816     0.234736 11
     0.315149     0.238850 12
     0.114072     0.243860 13
     0.001113     0.248950 14
     0.000683     0.251023 15
     0.026267     0.253047 16
     0.008941     0.254695 17
     0.015200     0.255270 18
     0.018109     0.259159 19
     0.060043     0.260241 20
     0.016141     0.263382 21
     0.049735     0.266968 22
     0.003914     0.270602 23
     0.016915     0.271489 24
     0.010067     0.272539 25
     0.040091     0.273449 26
     0.005260     0.274528 27
     0.000453     0.276820 28
     0.028978     0.279488 29
     0.004323     0.283550 30
     0.037314     0.284752 31
     0.011623     0.287887 32
     0.123508     0.315038 33
     0.688857     0.396454 34
 
                       Excitation           Energy                Norm of
 Iteration 35         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.396454100         0.0000499             0.2364147
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8613.170                   Wall time [min]:  1299.353
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.657042     0.106205  1
     0.020676     0.185038  2
     0.060136     0.185769  3
     0.150588     0.199195  4
     0.018867     0.200905  5
     0.039150     0.203115  6
     0.035151     0.205359  7
     0.030137     0.213123  8
     0.045401     0.215940  9
     0.099127     0.220697 10
     0.076536     0.234698 11
     0.308033     0.236968 12
     0.154279     0.243560 13
     0.001283     0.248950 14
     0.005629     0.250921 15
     0.027204     0.253027 16
     0.003936     0.253971 17
     0.015206     0.255242 18
     0.018495     0.258016 19
     0.042495     0.259662 20
     0.027109     0.263238 21
     0.037456     0.266686 22
     0.021763     0.270355 23
     0.017848     0.271490 24
     0.009819     0.272537 25
     0.009053     0.273147 26
     0.050981     0.273548 27
     0.005672     0.274527 28
     0.006017     0.277149 29
     0.031216     0.279635 30
     0.022142     0.284400 31
     0.038064     0.286446 32
     0.011903     0.289139 33
     0.128541     0.315842 34
     0.688659     0.396499 35
 
                       Excitation           Energy                Norm of
 Iteration 36         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.396499076         0.0000450             0.2364610
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8644.749                   Wall time [min]:  1304.348
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.656872     0.106188  1
     0.059437     0.184620  2
     0.046962     0.185083  3
     0.133805     0.197038  4
     0.001265     0.200882  5
     0.008378     0.202498  6
     0.028764     0.205347  7
     0.053694     0.213061  8
     0.086716     0.214916  9
     0.108354     0.220149 10
     0.270195     0.234024 11
     0.132325     0.234624 12
     0.091279     0.241253 13
     0.193459     0.244723 14
     0.006203     0.248973 15
     0.008844     0.251191 16
     0.025601     0.253055 17
     0.003630     0.254142 18
     0.013692     0.255488 19
     0.022685     0.259286 20
     0.041196     0.262323 21
     0.039252     0.265325 22
     0.105000     0.268674 23
     0.022774     0.270738 24
     0.007831     0.271501 25
     0.031173     0.272751 26
     0.047479     0.273462 27
     0.012148     0.274143 28
     0.006766     0.274775 29
     0.006297     0.277149 30
     0.011123     0.280417 31
     0.027100     0.284870 32
     0.062576     0.286969 33
     0.003776     0.289185 34
     0.118820     0.316192 35
     0.686598     0.397172 36
 
                       Excitation           Energy                Norm of
 Iteration 37         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.397171832         0.0006728             0.2375074
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8676.273                   Wall time [min]:  1309.312
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.656765     0.106174  1
     0.062335     0.184458  2
     0.046407     0.185083  3
     0.132119     0.196651  4
     0.014740     0.200597  5
     0.002770     0.202080  6
     0.026579     0.205330  7
     0.057790     0.213054  8
     0.091003     0.214741  9
     0.108617     0.220139 10
     0.199601     0.231611 11
     0.092855     0.234678 12
     0.184205     0.236352 13
     0.235814     0.243059 14
     0.003206     0.248964 15
     0.006441     0.251177 16
     0.027208     0.253037 17
     0.003296     0.254136 18
     0.012592     0.255466 19
     0.022569     0.259281 20
     0.040728     0.262293 21
     0.034341     0.265249 22
     0.108507     0.268600 23
     0.022914     0.270675 24
     0.007312     0.271495 25
     0.029839     0.272753 26
     0.035813     0.272910 27
     0.010178     0.274151 28
     0.008109     0.274777 29
     0.009769     0.277003 30
     0.002743     0.277207 31
     0.010903     0.280423 32
     0.029324     0.284983 33
     0.062857     0.286969 34
     0.000563     0.289295 35
     0.116347     0.316387 36
     0.686360     0.397285 37
 
                       Excitation           Energy                Norm of
 Iteration 38         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.397285091         0.0001133             0.2376964
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8707.978                   Wall time [min]:  1314.308
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.655937     0.106061  1
     0.020155     0.184172  2
     0.080601     0.184509  3
     0.130483     0.196076  4
     0.019098     0.200575  5
     0.002905     0.202080  6
     0.024338     0.205312  7
     0.042305     0.212904  8
     0.105488     0.214473  9
     0.110797     0.220104 10
     0.091313     0.224736 11
     0.120697     0.234129 12
     0.132291     0.235444 13
     0.274374     0.242312 14
     0.076582     0.243728 15
     0.001809     0.248966 16
     0.004615     0.251238 17
     0.031385     0.253881 18
     0.017388     0.254256 19
     0.004822     0.258885 20
     0.039903     0.260837 21
     0.056044     0.262514 22
     0.076181     0.267522 23
     0.144201     0.268704 24
     0.002790     0.270791 25
     0.008107     0.271496 26
     0.041678     0.272747 27
     0.037609     0.272909 28
     0.035459     0.274253 29
     0.007650     0.274772 30
     0.004204     0.277020 31
     0.011463     0.277301 32
     0.005363     0.280562 33
     0.015856     0.285026 34
     0.037718     0.287729 35
     0.001501     0.289312 36
     0.090796     0.318594 37
     0.684466     0.398178 38
 
                       Excitation           Energy                Norm of
 Iteration 39         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.398178363         0.0008933             0.2385196
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8739.509                   Wall time [min]:  1319.245
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.655129     0.105873  1
     0.029322     0.182878  2
     0.077105     0.184500  3
     0.130268     0.196072  4
     0.020046     0.200532  5
     0.002555     0.201954  6
     0.024523     0.205311  7
     0.028654     0.212852  8
     0.124512     0.213788  9
     0.055947     0.216899 10
     0.033856     0.223807 11
     0.030420     0.232816 12
     0.014835     0.234794 13
     0.203123     0.238577 14
     0.267496     0.242309 15
     0.009275     0.248927 16
     0.026000     0.251186 17
     0.086806     0.252116 18
     0.006554     0.254146 19
     0.004782     0.258885 20
     0.025637     0.260384 21
     0.119915     0.261766 22
     0.142792     0.265308 23
     0.010750     0.267784 24
     0.069044     0.269907 25
     0.008955     0.271420 26
     0.011696     0.271768 27
     0.045702     0.272744 28
     0.040698     0.273849 29
     0.028198     0.274463 30
     0.010284     0.274773 31
     0.010893     0.277309 32
     0.005541     0.277500 33
     0.025943     0.281114 34
     0.012827     0.285028 35
     0.015656     0.288455 36
     0.000354     0.289340 37
     0.057869     0.322146 38
     0.682269     0.399114 39
 
                       Excitation           Energy                Norm of
 Iteration 40         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.399114083         0.0009357             0.2388995
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8770.989                   Wall time [min]:  1324.216
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.654279     0.105679  1
     0.030388     0.182071  2
     0.074110     0.184473  3
     0.128626     0.195990  4
     0.007937     0.199709  5
     0.006005     0.201869  6
     0.025760     0.205238  7
     0.044630     0.208231  8
     0.025249     0.212844  9
     0.063491     0.215135 10
     0.052161     0.223808 11
     0.093066     0.230050 12
     0.051289     0.234686 13
     0.258537     0.238360 14
     0.183584     0.240224 15
     0.123986     0.246624 16
     0.005193     0.248929 17
     0.017127     0.251531 18
     0.076012     0.252607 19
     0.014609     0.254229 20
     0.001106     0.259183 21
     0.105601     0.261518 22
     0.142553     0.263723 23
     0.096706     0.265696 24
     0.033629     0.268938 25
     0.050239     0.270591 26
     0.009388     0.271535 27
     0.037216     0.272692 28
     0.044244     0.273541 29
     0.034099     0.274215 30
     0.010681     0.274771 31
     0.013179     0.275868 32
     0.001371     0.277432 33
     0.022716     0.278682 34
     0.015613     0.281607 35
     0.010778     0.285077 36
     0.011970     0.288627 37
     0.000127     0.289353 38
     0.046901     0.323421 39
     0.681395     0.399496 40
 
                       Excitation           Energy                Norm of
 Iteration 41         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.399496180         0.0003821             0.2389213
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8802.562                   Wall time [min]:  1329.134
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.653238     0.105449  1
     0.028960     0.181951  2
     0.073606     0.184357  3
     0.128356     0.195988  4
     0.009013     0.199604  5
     0.005118     0.201530  6
     0.025483     0.205213  7
     0.041883     0.208162  8
     0.028787     0.210489  9
     0.049484     0.213248 10
     0.017771     0.220983 11
     0.051138     0.228753 12
     0.023613     0.234138 13
     0.053623     0.234734 14
     0.343827     0.239706 15
     0.150834     0.242657 16
     0.007300     0.248929 17
     0.007120     0.251371 18
     0.084845     0.252333 19
     0.004469     0.254054 20
     0.000811     0.259184 21
     0.112486     0.261535 22
     0.165923     0.263875 23
     0.179920     0.264587 24
     0.012408     0.266157 25
     0.037880     0.269966 26
     0.020683     0.270705 27
     0.010006     0.271663 28
     0.001221     0.272964 29
     0.005957     0.274063 30
     0.020174     0.274652 31
     0.014895     0.275841 32
     0.000896     0.276322 33
     0.016403     0.278049 34
     0.006216     0.279407 35
     0.002755     0.282496 36
     0.000688     0.285703 37
     0.002066     0.289290 38
     0.010139     0.291286 39
     0.030594     0.324998 40
     0.679836     0.400011 41
 
                       Excitation           Energy                Norm of
 Iteration 42         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.400011199         0.0005150             0.2386394
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8833.755                   Wall time [min]:  1334.094
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.653131     0.105429  1
     0.021608     0.180055  2
     0.076074     0.184297  3
     0.128412     0.195986  4
     0.009075     0.199573  5
     0.005152     0.201531  6
     0.025821     0.205211  7
     0.044020     0.208162  8
     0.033291     0.209704  9
     0.044144     0.213041 10
     0.011984     0.220578 11
     0.048131     0.228631 12
     0.024132     0.234082 13
     0.053335     0.234733 14
     0.190033     0.238697 15
     0.325705     0.240609 16
     0.007231     0.248929 17
     0.008719     0.251348 18
     0.085365     0.252324 19
     0.003990     0.254044 20
     0.000918     0.259180 21
     0.087482     0.261029 22
     0.138096     0.263155 23
     0.185132     0.264417 24
     0.000968     0.266081 25
     0.031969     0.269894 26
     0.026949     0.270558 27
     0.010004     0.271663 28
     0.001019     0.272952 29
     0.005219     0.274049 30
     0.020301     0.274650 31
     0.013980     0.275668 32
     0.000436     0.276318 33
     0.016636     0.278003 34
     0.003622     0.279208 35
     0.001240     0.282395 36
     0.011025     0.283153 37
     0.000244     0.285708 38
     0.002005     0.289291 39
     0.013851     0.291760 40
     0.029056     0.325147 41
     0.679642     0.400067 42
 
                       Excitation           Energy                Norm of
 Iteration 43         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.400067273         0.0000561             0.2385756
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8865.306                   Wall time [min]:  1339.080
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.652651     0.105285  1
     0.024846     0.179078  2
     0.074182     0.184173  3
     0.123475     0.195695  4
     0.007727     0.199238  5
     0.009858     0.201456  6
     0.025445     0.205188  7
     0.019856     0.206279  8
     0.040699     0.209651  9
     0.040705     0.213020 10
     0.013864     0.220584 11
     0.054828     0.227879 12
     0.010624     0.230898 13
     0.056779     0.234542 14
     0.179768     0.238678 15
     0.320718     0.240066 16
     0.053918     0.248874 17
     0.126790     0.249536 18
     0.086603     0.251806 19
     0.003828     0.254046 20
     0.067189     0.258126 21
     0.062249     0.259843 22
     0.035136     0.261233 23
     0.115711     0.263158 24
     0.168268     0.264697 25
     0.039651     0.267251 26
     0.037168     0.270533 27
     0.006334     0.271420 28
     0.020570     0.271931 29
     0.008374     0.273247 30
     0.011406     0.274165 31
     0.025323     0.274658 32
     0.008998     0.275819 33
     0.000032     0.276341 34
     0.017534     0.278032 35
     0.006059     0.280267 36
     0.012228     0.283049 37
     0.004600     0.285016 38
     0.000227     0.289290 39
     0.010849     0.289515 40
     0.048851     0.295848 41
     0.015181     0.326044 42
     0.677546     0.400624 43
 
                       Excitation           Energy                Norm of
 Iteration 44         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.400623715         0.0005564             0.2380395
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8897.224                   Wall time [min]:  1344.243
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.652529     0.105270  1
     0.023491     0.178705  2
     0.074625     0.184118  3
     0.123451     0.195690  4
     0.006449     0.199097  5
     0.009686     0.201453  6
     0.025285     0.205184  7
     0.018372     0.206171  8
     0.043555     0.209354  9
     0.029965     0.212335 10
     0.003665     0.219900 11
     0.054748     0.227880 12
     0.010275     0.230894 13
     0.056604     0.234540 14
     0.190729     0.238667 15
     0.260663     0.239544 16
     0.227684     0.245068 17
     0.013548     0.248958 18
     0.041216     0.251372 19
     0.001151     0.254028 20
     0.054486     0.256843 21
     0.027573     0.259465 22
     0.067009     0.261071 23
     0.094949     0.262990 24
     0.175423     0.264429 25
     0.044161     0.267087 26
     0.040516     0.270462 27
     0.001378     0.271296 28
     0.022926     0.271789 29
     0.008315     0.273246 30
     0.012395     0.274102 31
     0.023817     0.274629 32
     0.006058     0.275770 33
     0.002342     0.276316 34
     0.016055     0.278024 35
     0.007969     0.280263 36
     0.029397     0.281307 37
     0.007743     0.283119 38
     0.002114     0.285048 39
     0.001921     0.289293 40
     0.003759     0.289851 41
     0.048252     0.297414 42
     0.014238     0.326099 43
     0.677372     0.400690 44
 
                       Excitation           Energy                Norm of
 Iteration 45         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.400689832         0.0000661             0.2380025
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8928.943                   Wall time [min]:  1349.191
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.652139     0.105152  1
     0.026426     0.178159  2
     0.073790     0.184064  3
     0.124685     0.195665  4
     0.005745     0.198839  5
     0.006643     0.201204  6
     0.027768     0.205108  7
     0.013424     0.205930  8
     0.041009     0.208495  9
     0.018848     0.212074 10
     0.027127     0.217309 11
     0.049276     0.225520 12
     0.027793     0.230355 13
     0.037216     0.234289 14
     0.276640     0.238346 15
     0.139050     0.239046 16
     0.228831     0.245064 17
     0.016073     0.248955 18
     0.033183     0.251347 19
     0.026471     0.253768 20
     0.086755     0.255271 21
     0.028132     0.259468 22
     0.085660     0.260086 23
     0.058292     0.262208 24
     0.102515     0.263817 25
     0.151083     0.264975 26
     0.036658     0.268371 27
     0.007616     0.271197 28
     0.001944     0.271371 29
     0.021792     0.272487 30
     0.021404     0.274020 31
     0.021448     0.274383 32
     0.009439     0.274979 33
     0.008246     0.276052 34
     0.006883     0.276392 35
     0.004711     0.279251 36
     0.029551     0.281306 37
     0.004319     0.282886 38
     0.004169     0.284865 39
     0.001040     0.287861 40
     0.001505     0.289317 41
     0.017359     0.292878 42
     0.045570     0.297552 43
     0.012739     0.326147 44
     0.676576     0.400867 45
 
                       Excitation           Energy                Norm of
 Iteration 46         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.400867378         0.0001775             0.2379527
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8960.729                   Wall time [min]:  1354.187
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.651664     0.105018  1
     0.032013     0.177364  2
     0.072940     0.184029  3
     0.125729     0.195581  4
     0.008516     0.198324  5
     0.002944     0.200688  6
     0.028759     0.204825  7
     0.005786     0.205361  8
     0.039880     0.208241  9
     0.016241     0.212038 10
     0.035211     0.216530 11
     0.049582     0.225265 12
     0.027140     0.230344 13
     0.039292     0.234012 14
     0.275151     0.238333 15
     0.139757     0.239043 16
     0.206408     0.244547 17
     0.018952     0.248954 18
     0.001448     0.251247 19
     0.057379     0.253550 20
     0.030481     0.254172 21
     0.018166     0.259125 22
     0.052331     0.259635 23
     0.033118     0.262008 24
     0.031283     0.262008 25
     0.112215     0.264820 26
     0.091202     0.267629 27
     0.034577     0.268367 28
     0.006640     0.271198 29
     0.001253     0.271372 30
     0.022345     0.272489 31
     0.023125     0.274030 32
     0.019611     0.274393 33
     0.003669     0.275320 34
     0.010599     0.276261 35
     0.007333     0.278969 36
     0.028644     0.281124 37
     0.006310     0.282820 38
     0.000706     0.284286 39
     0.003497     0.286052 40
     0.000759     0.287946 41
     0.002063     0.289345 42
     0.018041     0.296422 43
     0.048314     0.297581 44
     0.011905     0.326167 45
     0.675992     0.400980 46
 
                       Excitation           Energy                Norm of
 Iteration 47         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.400980158         0.0001128             0.2379977
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  8992.450                   Wall time [min]:  1359.150
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.651193     0.104919  1
     0.032127     0.177132  2
     0.073082     0.183986  3
     0.125353     0.195528  4
     0.000120     0.198095  5
     0.005518     0.200630  6
     0.027370     0.204680  7
     0.000169     0.205266  8
     0.019355     0.207280  9
     0.035501     0.210853 10
     0.014741     0.214907 11
     0.048440     0.222272 12
     0.047344     0.225265 13
     0.037475     0.233974 14
     0.146994     0.237995 15
     0.106390     0.238456 16
     0.227016     0.241477 17
     0.107697     0.246488 18
     0.017559     0.248987 19
     0.006620     0.251261 20
     0.021592     0.254116 21
     0.169000     0.257077 22
     0.051055     0.259630 23
     0.101964     0.260226 24
     0.009945     0.262126 25
     0.000805     0.262126 26
     0.089548     0.267617 27
     0.009292     0.268199 28
     0.040918     0.270589 29
     0.001417     0.271360 30
     0.014622     0.272208 31
     0.023613     0.272494 32
     0.018362     0.274040 33
     0.020056     0.274901 34
     0.004209     0.275453 35
     0.007200     0.278363 36
     0.023035     0.280635 37
     0.002002     0.282811 38
     0.004039     0.284096 39
     0.005641     0.284945 40
     0.000023     0.287940 41
     0.003464     0.289157 42
     0.017094     0.290292 43
     0.025919     0.296466 44
     0.036744     0.298671 45
     0.016361     0.326687 46
     0.675093     0.401183 47
 
                       Excitation           Energy                Norm of
 Iteration 48         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.401182536         0.0002024             0.2380659
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  9024.139                   Wall time [min]:  1364.126
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.651146     0.104921  1
     0.031689     0.177132  2
     0.075715     0.183542  3
     0.122972     0.195291  4
     0.001503     0.198099  5
     0.001928     0.200236  6
     0.024095     0.204619  7
     0.003815     0.205117  8
     0.004248     0.205943  9
     0.041099     0.210702 10
     0.016034     0.214813 11
     0.047470     0.222261 12
     0.048033     0.225182 13
     0.014462     0.233300 14
     0.159699     0.236965 15
     0.163119     0.238488 16
     0.197818     0.241379 17
     0.212984     0.243083 18
     0.010832     0.248958 19
     0.004742     0.251253 20
     0.015219     0.254017 21
     0.113710     0.257334 22
     0.034356     0.258128 23
     0.066704     0.259810 24
     0.016965     0.260737 25
     0.007192     0.262159 26
     0.074994     0.266538 27
     0.026381     0.268077 28
     0.039433     0.269466 29
     0.049779     0.271126 30
     0.040729     0.271642 31
     0.012359     0.272365 32
     0.019927     0.273969 33
     0.020424     0.274899 34
     0.005426     0.275282 35
     0.013652     0.278028 36
     0.025430     0.280343 37
     0.002151     0.282805 38
     0.004348     0.283814 39
     0.003148     0.284242 40
     0.009215     0.285736 41
     0.006474     0.288819 42
     0.015221     0.290051 43
     0.004699     0.293006 44
     0.037722     0.296966 45
     0.027238     0.302155 46
     0.017194     0.326752 47
     0.675065     0.401201 48
 
                       Excitation           Energy                Norm of
 Iteration 49         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.401200990         0.0000185             0.2380315
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  9055.802                   Wall time [min]:  1369.125
 
 Calculate sigma vector for root  3
 
 Overlap with the target guess and the eigenvalue:
     0.648204     0.104187  1
     0.031842     0.177132  2
     0.077813     0.183523  3
     0.124160     0.195283  4
     0.000974     0.198100  5
     0.000528     0.200204  6
     0.028313     0.204441  7
     0.005517     0.205105  8
     0.004359     0.205956  9
     0.022180     0.209469 10
     0.011741     0.214821 11
     0.047078     0.222262 12
     0.027477     0.224889 13
     0.141192     0.231334 14
     0.005804     0.233305 15
     0.087744     0.237207 16
     0.284044     0.241017 17
     0.194185     0.242581 18
     0.012825     0.248955 19
     0.005380     0.251250 20
     0.029717     0.253543 21
     0.023250     0.255473 22
     0.116030     0.256547 23
     0.020254     0.260093 24
     0.026030     0.260093 25
     0.007913     0.262154 26
     0.064934     0.266397 27
     0.059466     0.267480 28
     0.009697     0.268181 29
     0.061047     0.270868 30
     0.025767     0.271541 31
     0.017423     0.272333 32
     0.015194     0.273800 33
     0.005210     0.274250 34
     0.010545     0.275125 35
     0.006796     0.277460 36
     0.022523     0.280336 37
     0.009222     0.282784 38
     0.023686     0.283106 39
     0.005569     0.283834 40
     0.001384     0.285617 41
     0.014180     0.288094 42
     0.005992     0.289425 43
     0.005075     0.293007 44
     0.059947     0.296382 45
     0.004293     0.301205 46
     0.130791     0.311753 47
     0.006439     0.326814 48
     0.666196     0.403122 49
 
                       Excitation           Energy                Norm of
 Iteration 50         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  3           0.403122366         0.0019214             0.2380757
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]:  9087.561                   Wall time [min]:  1374.081
 
 ERROR : Convergence not achieved in                     50  iterations!
 
 The micro iteration of pre-optimization has converged in 49 steps.
 
 
 ============================================================================
 
 The macro iteration of pre-optimization has converged in 50 steps!
 
 Starting DF-LR-CC2 iteration for root  3
 
 Iteration   1
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.889349757        -0.0216053             0.2514798
 ============================================================================
 CPU time [min]:  9119.473                   Wall time [min]:  1379.241
 
 Iteration   2
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.994454698        -0.1051049             0.1935524
 ============================================================================
 CPU time [min]:  9150.684                   Wall time [min]:  1384.344
 
 Iteration   3
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.019321890        -0.0248672             0.1643456
 ============================================================================
 CPU time [min]:  9182.011                   Wall time [min]:  1389.480
 
 Iteration   4
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.101859626        -0.0825377             0.1517676
 ============================================================================
 CPU time [min]:  9213.475                   Wall time [min]:  1394.761
 
 Iteration   5
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.087784334         0.0140753             0.1406684
 ============================================================================
 CPU time [min]:  9244.799                   Wall time [min]:  1399.890
 
 Iteration   6
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.116727054        -0.0289427             0.1507309
 ============================================================================
 CPU time [min]:  9275.899                   Wall time [min]:  1404.942
 
 Iteration   7
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.072631129         0.0440959             0.1387415
 ============================================================================
 CPU time [min]:  9307.385                   Wall time [min]:  1410.202
 
 Iteration   8
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.071613957         0.0010172             0.1495515
 ============================================================================
 CPU time [min]:  9338.813                   Wall time [min]:  1415.317
 
 Iteration   9
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.045851948         0.0257620             0.1549968
 ============================================================================
 CPU time [min]:  9370.093                   Wall time [min]:  1420.382
 
 Iteration  10
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.056092370        -0.0102404             0.1465747
 ============================================================================
 CPU time [min]:  9401.376                   Wall time [min]:  1425.465
 
 Iteration  11
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.038933871         0.0171585             0.1428022
 ============================================================================
 CPU time [min]:  9432.681                   Wall time [min]:  1430.525
 
 Iteration  12
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.158243407        -0.1193095             0.1127914
 ============================================================================
 CPU time [min]:  9463.791                   Wall time [min]:  1435.604
 
 Iteration  13
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.110628398         0.0476150             0.0973071
 ============================================================================
 CPU time [min]:  9494.864                   Wall time [min]:  1440.716
 
 Iteration  14
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.079041700         0.0315867             0.1111849
 ============================================================================
 CPU time [min]:  9526.025                   Wall time [min]:  1445.811
 
 Iteration  15
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.096996298        -0.0179546             0.1146597
 ============================================================================
 CPU time [min]:  9557.316                   Wall time [min]:  1450.959
 
 Iteration  16
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.056210398         0.0407859             0.1078480
 ============================================================================
 CPU time [min]:  9588.614                   Wall time [min]:  1456.075
 
 
 Final result in atomic units for root  3:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total LR-CC2 energy:           -7714.056210397543
 CC2 excitation energy:             0.214656443905
 Spin multiplicity:                 1
 
 ============================================================================
 
 Oscillator strength is not implemented for CC2 method!
 Retrieve a J_ai^Q fitted MO integral list...
 Retrieve a J_ij^Q fitted MO integral list in upper triangle form...
 Retrieve a J_ab^Q fitted MO integral list in upper triangle form...
 Unpack the upper triangle lists
 
 Starting DF-CC2 iteration for root  4
 
 Iteration   1
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.226288155        -6.5348332             0.3753776
 ============================================================================
 CPU time [min]:  9604.344                   Wall time [min]:  1458.654
 
 Iteration   2
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.511324617        -0.2850365             0.2318889
 ============================================================================
 CPU time [min]:  9620.676                   Wall time [min]:  1461.852
 
 Iteration   3
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.883797128        -0.3724725             0.1440352
 ============================================================================
 CPU time [min]:  9636.242                   Wall time [min]:  1464.365
 
 Iteration   4
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.167867346        -0.2840702             0.0706900
 ============================================================================
 CPU time [min]:  9651.980                   Wall time [min]:  1467.036
 
 Iteration   5
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.158408777         0.0094586             0.0485938
 ============================================================================
 CPU time [min]:  9667.611                   Wall time [min]:  1469.792
 
 Iteration   6
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.253011817        -0.0946030             0.0310642
 ============================================================================
 CPU time [min]:  9683.105                   Wall time [min]:  1472.283
 
 Iteration   7
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.201303815         0.0517080             0.0309139
 ============================================================================
 CPU time [min]:  9698.555                   Wall time [min]:  1474.793
 
 Iteration   8
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.229060526        -0.0277567             0.0213478
 ============================================================================
 CPU time [min]:  9713.945                   Wall time [min]:  1477.293
 
 Iteration   9
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.242654453        -0.0135939             0.0162089
 ============================================================================
 CPU time [min]:  9729.421                   Wall time [min]:  1479.800
 
 Iteration  10
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.250393952        -0.0077395             0.0134995
 ============================================================================
 CPU time [min]:  9744.951                   Wall time [min]:  1482.310
 
 Iteration  11
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.256244149        -0.0058502             0.0104190
 ============================================================================
 CPU time [min]:  9760.609                   Wall time [min]:  1484.834
 
 Iteration  12
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.263539596        -0.0072954             0.0065435
 ============================================================================
 CPU time [min]:  9776.868                   Wall time [min]:  1488.026
 
 Iteration  13
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268518417        -0.0049788             0.0031588
 ============================================================================
 CPU time [min]:  9792.434                   Wall time [min]:  1490.553
 
 Iteration  14
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270219851        -0.0017014             0.0016334
 ============================================================================
 CPU time [min]:  9808.071                   Wall time [min]:  1493.054
 
 Iteration  15
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270813202        -0.0005934             0.0010953
 ============================================================================
 CPU time [min]:  9823.681                   Wall time [min]:  1495.621
 
 Iteration  16
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270689022         0.0001242             0.0007462
 ============================================================================
 CPU time [min]:  9839.432                   Wall time [min]:  1498.325
 
 Iteration  17
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270812260        -0.0001232             0.0005690
 ============================================================================
 CPU time [min]:  9855.808                   Wall time [min]:  1501.503
 
 Iteration  18
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270764206         0.0000481             0.0004535
 ============================================================================
 CPU time [min]:  9871.537                   Wall time [min]:  1504.027
 
 Iteration  19
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270861059        -0.0000969             0.0004044
 ============================================================================
 CPU time [min]:  9887.421                   Wall time [min]:  1506.824
 
 Iteration  20
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270875377        -0.0000143             0.0003813
 ============================================================================
 CPU time [min]:  9902.867                   Wall time [min]:  1509.320
 
 Iteration  21
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270869594         0.0000058             0.0003052
 ============================================================================
 CPU time [min]:  9919.029                   Wall time [min]:  1512.319
 
 Iteration  22
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270853073         0.0000165             0.0002381
 ============================================================================
 CPU time [min]:  9934.491                   Wall time [min]:  1514.793
 
 Iteration  23
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270870574        -0.0000175             0.0001626
 ============================================================================
 CPU time [min]:  9950.049                   Wall time [min]:  1517.482
 
 Iteration  24
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270862185         0.0000084             0.0001319
 ============================================================================
 CPU time [min]:  9965.546                   Wall time [min]:  1519.980
 
 Iteration  25
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270854235         0.0000080             0.0001087
 ============================================================================
 CPU time [min]:  9981.269                   Wall time [min]:  1522.558
 
 Iteration  26
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270836782         0.0000175             0.0000826
 ============================================================================
 CPU time [min]:  9996.938                   Wall time [min]:  1525.082
 
 Iteration  27
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270835481         0.0000013             0.0000637
 ============================================================================
 CPU time [min]: 10012.408                   Wall time [min]:  1527.615
 
 Iteration  28
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270842048        -0.0000066             0.0000395
 ============================================================================
 CPU time [min]: 10028.385                   Wall time [min]:  1530.531
 
 Iteration  29
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270853889        -0.0000118             0.0000224
 ============================================================================
 CPU time [min]: 10044.042                   Wall time [min]:  1533.044
 
 Iteration  30
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270858487        -0.0000046             0.0000141
 ============================================================================
 CPU time [min]: 10059.819                   Wall time [min]:  1535.742
 
 Iteration  31
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270858967        -0.0000005             0.0000098
 ============================================================================
 CPU time [min]: 10075.294                   Wall time [min]:  1538.236
 
 Iteration  32
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270858769         0.0000002             0.0000074
 ============================================================================
 CPU time [min]: 10090.854                   Wall time [min]:  1540.740
 
 Iteration  33
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270859441        -0.0000007             0.0000063
 ============================================================================
 CPU time [min]: 10106.600                   Wall time [min]:  1543.263
 
 Iteration  34
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270859871        -0.0000004             0.0000057
 ============================================================================
 CPU time [min]: 10122.136                   Wall time [min]:  1545.748
 
 Iteration  35
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270859390         0.0000005             0.0000050
 ============================================================================
 CPU time [min]: 10137.692                   Wall time [min]:  1548.230
 
 Iteration  36
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270857759         0.0000016             0.0000041
 ============================================================================
 CPU time [min]: 10153.404                   Wall time [min]:  1550.964
 
 Iteration  37
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270856972         0.0000008             0.0000036
 ============================================================================
 CPU time [min]: 10169.681                   Wall time [min]:  1554.104
 
 Iteration  38
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270856918         0.0000001             0.0000028
 ============================================================================
 CPU time [min]: 10185.360                   Wall time [min]:  1556.640
 
 Iteration  39
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270857524        -0.0000006             0.0000021
 ============================================================================
 CPU time [min]: 10201.126                   Wall time [min]:  1559.198
 
 Iteration  40
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270857951        -0.0000004             0.0000016
 ============================================================================
 CPU time [min]: 10216.597                   Wall time [min]:  1561.713
 
 Iteration  41
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270858241        -0.0000003             0.0000012
 ============================================================================
 CPU time [min]: 10231.992                   Wall time [min]:  1564.224
 
 Iteration  42
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270858494        -0.0000003             0.0000008
 ============================================================================
 CPU time [min]: 10247.917                   Wall time [min]:  1567.263
 
 The CC2 iteration has converged in 42 steps.
 
 Final result in atomic units for root  4:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total MP2 energy:              -7713.226288155132
 MP2 correlation energy:           -6.534833228303
 Total CC2 energy:              -7714.270858493514
 CC2 correlation energy:           -7.579403566685
 
 ============================================================================
 
 Calculate intermediates and store those on disk
 for excited state calculations...
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 ============================================================================
 
 Projection
 
 Overlap of the k-th CIS EV with the previous second order method EVs:
  0.129849    1
 -0.048213    2
 -0.000740    3
 
 Second order method overlap matrix:
   1.0000000  -0.0390694  -0.0002319
  -0.0390694   1.0000000   0.0040512
  -0.0002319   0.0040512   1.0000000
 
 Calculate pre-optimized initial guesses for cc2 calculations
 Incore algorithm
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.274421  1
 
 Threshold for this macro iteration:   0.2120605506
 
                       Excitation           Energy                Norm of
 Iteration  1         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.274420893         0.2120606             0.1151997
 ============================================================================
  1/ 1 states have converged.
 
 CPU time [min]: 10294.443                   Wall time [min]:  1574.871
 
 
 The micro iteration of pre-optimization has converged in  1 steps.
 
 
 ============================================================================
 Restart
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.256867  1
 
 Threshold for this macro iteration:   0.0175540636
 
                       Excitation           Energy                Norm of
 Iteration  2         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.256866829        -0.0175541             0.1322370
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 10325.775                   Wall time [min]:  1579.970
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.721165     0.127455  1
     0.755292     0.373765  2
 
                       Excitation           Energy                Norm of
 Iteration  3         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.373765390         0.1168986             0.2226216
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 10357.239                   Wall time [min]:  1585.258
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.717953     0.126627  1
     0.086741     0.230297  2
     0.754641     0.373828  3
 
                       Excitation           Energy                Norm of
 Iteration  4         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.373828181         0.0000628             0.2227484
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 10388.499                   Wall time [min]:  1590.326
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.701571     0.124129  1
     0.076529     0.172310  2
     0.088740     0.230747  3
     0.754745     0.374592  4
 
                       Excitation           Energy                Norm of
 Iteration  5         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.374591774         0.0007636             0.2223344
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 10420.031                   Wall time [min]:  1595.425
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.649552     0.116984  1
     0.141498     0.171062  2
     0.111163     0.229164  3
     0.304264     0.234261  4
     0.728091     0.380618  5
 
                       Excitation           Energy                Norm of
 Iteration  6         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.380618180         0.0060264             0.2291605
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 10451.380                   Wall time [min]:  1600.461
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.649469     0.116987  1
     0.141378     0.171013  2
     0.085664     0.228196  3
     0.309646     0.234098  4
     0.004268     0.250698  5
     0.728098     0.380615  6
 
                       Excitation           Energy                Norm of
 Iteration  7         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.380615232        -0.0000029             0.2291570
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 10482.724                   Wall time [min]:  1605.510
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.610297     0.110376  1
     0.039468     0.168725  2
     0.482192     0.226128  3
     0.244829     0.228598  4
     0.046003     0.242433  5
     0.108853     0.253430  6
     0.682928     0.394795  7
 
                       Excitation           Energy                Norm of
 Iteration  8         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.394795402         0.0141802             0.2427733
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 10513.932                   Wall time [min]:  1610.589
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.603989     0.108844  1
     0.038400     0.168721  2
     0.502910     0.225749  3
     0.232485     0.228598  4
     0.073724     0.240289  5
     0.026574     0.252235  6
     0.124920     0.253555  7
     0.676994     0.396358  8
 
                       Excitation           Energy                Norm of
 Iteration  9         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.396357929         0.0015625             0.2447142
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 10545.125                   Wall time [min]:  1615.611
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.598073     0.108168  1
     0.030895     0.168643  2
     0.501228     0.222265  3
     0.051472     0.228294  4
     0.113880     0.235806  5
     0.127483     0.248767  6
     0.113461     0.253421  7
     0.010589     0.279603  8
     0.675550     0.397259  9
 
                       Excitation           Energy                Norm of
 Iteration 10         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.397258631         0.0009007             0.2454649
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 10576.623                   Wall time [min]:  1620.794
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.564965     0.101754  1
     0.015132     0.167980  2
     0.192041     0.218978  3
     0.452599     0.224045  4
     0.032201     0.234767  5
     0.324176     0.242629  6
     0.378834     0.251759  7
     0.072925     0.253956  8
     0.025244     0.279836  9
     0.614252     0.417993 10
 
                       Excitation           Energy                Norm of
 Iteration 11         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.417992752         0.0207341             0.2532895
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 10607.772                   Wall time [min]:  1625.834
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.552086     0.099509  1
     0.008917     0.167911  2
     0.191810     0.218483  3
     0.440693     0.223806  4
     0.226829     0.233581  5
     0.377883     0.238466  6
     0.326455     0.250792  7
     0.033244     0.253906  8
     0.063236     0.274671  9
     0.011826     0.285272 10
     0.609563     0.420250 11
 
                       Excitation           Energy                Norm of
 Iteration 12         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.420249644         0.0022569             0.2558412
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 10638.862                   Wall time [min]:  1630.896
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.550417     0.099183  1
     0.015426     0.167693  2
     0.176604     0.218431  3
     0.457145     0.223558  4
     0.237395     0.233516  5
     0.377805     0.238244  6
     0.217728     0.249175  7
     0.186309     0.252524  8
     0.073298     0.260923  9
     0.059199     0.275778 10
     0.005020     0.286527 11
     0.608849     0.420625 12
 
                       Excitation           Energy                Norm of
 Iteration 13         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.420624947         0.0003753             0.2557111
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 10670.258                   Wall time [min]:  1635.942
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.544166     0.097626  1
     0.016305     0.167693  2
     0.178044     0.218410  3
     0.462386     0.223602  4
     0.246890     0.233522  5
     0.397301     0.237994  6
     0.213339     0.249182  7
     0.188539     0.251927  8
     0.072146     0.260866  9
     0.042487     0.275376 10
     0.095319     0.283172 11
     0.032423     0.286964 12
     0.601349     0.423166 13
 
                       Excitation           Energy                Norm of
 Iteration 14         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.423165702         0.0025408             0.2562219
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 10701.718                   Wall time [min]:  1640.998
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.544087     0.097602  1
     0.016367     0.167657  2
     0.019415     0.192447  3
     0.182846     0.218421  4
     0.458683     0.223679  5
     0.243757     0.233559  6
     0.399937     0.238072  7
     0.231545     0.249436  8
     0.176379     0.251966  9
     0.064010     0.261572 10
     0.041447     0.275576 11
     0.095451     0.283324 12
     0.047130     0.287836 13
     0.600633     0.423404 14
 
                       Excitation           Energy                Norm of
 Iteration 15         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.423404498         0.0002388             0.2562239
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 10733.103                   Wall time [min]:  1646.032
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.544057     0.097518  1
     0.016359     0.167654  2
     0.021027     0.192331  3
     0.178747     0.218422  4
     0.462807     0.223640  5
     0.259381     0.231634  6
     0.278475     0.237106  7
     0.187339     0.245362  8
     0.237516     0.249451  9
     0.220863     0.253883 10
     0.123495     0.262656 11
     0.030506     0.275633 12
     0.077219     0.283715 13
     0.043190     0.287956 14
     0.598263     0.424095 15
 
                       Excitation           Energy                Norm of
 Iteration 16         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.424094748         0.0006903             0.2559902
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 10764.636                   Wall time [min]:  1651.255
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.534671     0.095349  1
     0.030305     0.167388  2
     0.026842     0.192270  3
     0.141880     0.217994  4
     0.497448     0.223472  5
     0.260826     0.231638  6
     0.308679     0.236678  7
     0.190453     0.245364  8
     0.144280     0.249083  9
     0.327178     0.251724 10
     0.088653     0.260090 11
     0.022068     0.274657 12
     0.021073     0.279487 13
     0.099150     0.285516 14
     0.046486     0.292089 15
     0.585530     0.429025 16
 
                       Excitation           Energy                Norm of
 Iteration 17         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.429025394         0.0049306             0.2562391
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 10796.029                   Wall time [min]:  1656.317
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.532666     0.094935  1
     0.032047     0.167371  2
     0.027302     0.192268  3
     0.131494     0.217854  4
     0.506915     0.223471  5
     0.275845     0.231463  6
     0.311693     0.236679  7
     0.211868     0.242810  8
     0.039988     0.248456  9
     0.167246     0.249085 10
     0.307955     0.252435 11
     0.089343     0.260091 12
     0.021420     0.274683 13
     0.021743     0.279498 14
     0.098229     0.285568 15
     0.046484     0.292089 16
     0.584476     0.429555 17
 
                       Excitation           Energy                Norm of
 Iteration 18         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.429555030         0.0005296             0.2563851
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 10827.296                   Wall time [min]:  1661.411
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.526628     0.093482  1
     0.035334     0.167349  2
     0.029043     0.192259  3
     0.121685     0.217745  4
     0.519702     0.223464  5
     0.271902     0.231457  6
     0.319139     0.236658  7
     0.009914     0.237785  8
     0.254728     0.243961  9
     0.130705     0.249076 10
     0.315513     0.250924 11
     0.082226     0.260038 12
     0.027957     0.270631 13
     0.004426     0.275052 14
     0.036707     0.279744 15
     0.078122     0.286471 16
     0.044955     0.292175 17
     0.579005     0.431895 18
 
                       Excitation           Energy                Norm of
 Iteration 19         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.431895106         0.0023401             0.2566490
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 10858.819                   Wall time [min]:  1666.527
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.525928     0.093298  1
     0.035922     0.167341  2
     0.028427     0.192241  3
     0.121165     0.217706  4
     0.520166     0.223467  5
     0.275263     0.231349  6
     0.315555     0.236623  7
     0.039994     0.237589  8
     0.257055     0.243893  9
     0.130697     0.249076 10
     0.315494     0.250924 11
     0.088449     0.259817 12
     0.005709     0.264616 13
     0.030260     0.274058 14
     0.006173     0.278632 15
     0.098726     0.282466 16
     0.001525     0.289814 17
     0.034016     0.293542 18
     0.577638     0.432413 19
 
                       Excitation           Energy                Norm of
 Iteration 20         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.432412506         0.0005174             0.2566915
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 10891.062                   Wall time [min]:  1672.259
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.524998     0.092942  1
     0.036404     0.167336  2
     0.028944     0.192204  3
     0.116052     0.217667  4
     0.519777     0.223470  5
     0.267813     0.230529  6
     0.257044     0.236177  7
     0.051605     0.237589  8
     0.267151     0.243880  9
     0.193824     0.248786 10
     0.313202     0.250825 11
     0.092360     0.259798 12
     0.074230     0.262512 13
     0.041097     0.264917 14
     0.009452     0.274574 15
     0.008136     0.278642 16
     0.102402     0.282497 17
     0.021191     0.290476 18
     0.012146     0.294507 19
     0.574002     0.433638 20
 
                       Excitation           Energy                Norm of
 Iteration 21         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.433638145         0.0012256             0.2563922
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 10922.335                   Wall time [min]:  1677.291
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.524819     0.092891  1
     0.036407     0.167336  2
     0.029410     0.192194  3
     0.118418     0.217651  4
     0.520056     0.223424  5
     0.265149     0.230507  6
     0.258050     0.236173  7
     0.051606     0.237589  8
     0.266895     0.243882  9
     0.193524     0.248784 10
     0.312769     0.250827 11
     0.092428     0.259795 12
     0.074253     0.262512 13
     0.041118     0.264916 14
     0.009481     0.274559 15
     0.007591     0.278566 16
     0.102412     0.282483 17
     0.021116     0.290483 18
     0.010872     0.294118 19
     0.006291     0.297762 20
     0.574000     0.433639 21
 
                       Excitation           Energy                Norm of
 Iteration 22         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.433638934         0.0000008             0.2563940
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 10953.879                   Wall time [min]:  1682.530
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.516999     0.091003  1
     0.038723     0.167327  2
     0.039077     0.191989  3
     0.100653     0.217543  4
     0.539783     0.223285  5
     0.267947     0.230517  6
     0.226105     0.236057  7
     0.155391     0.237265  8
     0.352565     0.242654  9
     0.270325     0.248489 10
     0.199700     0.249779 11
     0.043993     0.258879 12
     0.076493     0.259968 13
     0.048780     0.264869 14
     0.008231     0.274529 15
     0.012471     0.277838 16
     0.035947     0.279978 17
     0.082743     0.284249 18
     0.021629     0.290500 19
     0.012529     0.295387 20
     0.007933     0.300704 21
     0.570737     0.435248 22
 
                       Excitation           Energy                Norm of
 Iteration 23         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.435248023         0.0016091             0.2564868
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 10984.886                   Wall time [min]:  1687.574
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.516848     0.090965  1
     0.038821     0.167327  2
     0.039173     0.191988  3
     0.100818     0.217533  4
     0.539780     0.223285  5
     0.267883     0.230516  6
     0.227180     0.236056  7
     0.155403     0.237265  8
     0.352651     0.242625  9
     0.273068     0.248467 10
     0.198058     0.249776 11
     0.042494     0.258825 12
     0.076421     0.259944 13
     0.050095     0.264795 14
     0.000253     0.273544 15
     0.008652     0.277817 16
     0.044532     0.279360 17
     0.075848     0.283905 18
     0.029946     0.288980 19
     0.014286     0.295196 20
     0.007479     0.300691 21
     0.010098     0.301306 22
     0.570534     0.435331 23
 
                       Excitation           Energy                Norm of
 Iteration 24         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.435330516         0.0000825             0.2565524
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 11016.747                   Wall time [min]:  1693.083
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.515144     0.090550  1
     0.038455     0.167326  2
     0.040596     0.191979  3
     0.090995     0.217504  4
     0.551123     0.223009  5
     0.264691     0.230425  6
     0.229970     0.236062  7
     0.160987     0.237214  8
     0.348389     0.242384  9
     0.277584     0.248465 10
     0.182747     0.249571 11
     0.039687     0.258775 12
     0.070377     0.259902 13
     0.045484     0.264758 14
     0.000770     0.273525 15
     0.007493     0.275858 16
     0.024063     0.278636 17
     0.070921     0.283868 18
     0.025131     0.288952 19
     0.009924     0.295192 20
     0.056543     0.298021 21
     0.012977     0.300737 22
     0.015895     0.302169 23
     0.570484     0.435334 24
 
                       Excitation           Energy                Norm of
 Iteration 25         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.435334123         0.0000036             0.2565298
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 11048.329                   Wall time [min]:  1698.412
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.513975     0.090291  1
     0.037749     0.167322  2
     0.041930     0.191972  3
     0.073183     0.217451  4
     0.561911     0.222477  5
     0.252926     0.230264  6
     0.232106     0.236070  7
     0.164073     0.237137  8
     0.330658     0.242038  9
     0.299129     0.248441 10
     0.126436     0.249043 11
     0.030616     0.258684 12
     0.038724     0.259659 13
     0.030444     0.264760 14
     0.091627     0.267031 15
     0.005263     0.273932 16
     0.019469     0.278592 17
     0.083104     0.283863 18
     0.064629     0.284900 19
     0.065133     0.289898 20
     0.011152     0.295190 21
     0.009988     0.300730 22
     0.011723     0.302116 23
     0.000144     0.311207 24
     0.570152     0.435418 25
 
                       Excitation           Energy                Norm of
 Iteration 26         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.435417682         0.0000836             0.2564857
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 11079.909                   Wall time [min]:  1703.502
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.510550     0.089438  1
     0.038016     0.167322  2
     0.044378     0.191954  3
     0.052857     0.217330  4
     0.575848     0.222321  5
     0.257783     0.230190  6
     0.229506     0.236064  7
     0.207838     0.236918  8
     0.328063     0.241438  9
     0.289720     0.248332 10
     0.088711     0.249014 11
     0.040867     0.254527 12
     0.029472     0.258706 13
     0.045572     0.259846 14
     0.048677     0.264865 15
     0.063920     0.268950 16
     0.004771     0.273993 17
     0.020641     0.278599 18
     0.068483     0.283900 19
     0.036069     0.287373 20
     0.085488     0.291286 21
     0.015654     0.295200 22
     0.007484     0.300760 23
     0.011755     0.302116 24
     0.002109     0.311681 25
     0.569904     0.435623 26
 
                       Excitation           Energy                Norm of
 Iteration 27         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.222320929        -0.2130968             0.1001000
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 11111.160                   Wall time [min]:  1708.592
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.366364     0.069946  1
     0.440199     0.124746  2
     0.034584     0.167298  3
     0.065645     0.192062  4
     0.139983     0.217901  5
     0.154471     0.230043  6
     0.109145     0.235679  7
     0.002965     0.236825  8
     0.008396     0.240832  9
     0.169376     0.247278 10
     0.046112     0.249067 11
     0.374663     0.253088 12
     0.335770     0.256358 13
     0.097633     0.259182 14
     0.421904     0.263045 15
     0.008495     0.264956 16
     0.219629     0.271144 17
     0.033371     0.274035 18
     0.088190     0.278820 19
     0.050348     0.283937 20
     0.004307     0.287539 21
     0.042687     0.291530 22
     0.006337     0.295272 23
     0.022274     0.300871 24
     0.001650     0.302151 25
     0.003438     0.311682 26
     0.509589     0.464159 27
 
                       Excitation           Energy                Norm of
 Iteration 28         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.464159499         0.2418386             0.2888280
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 11142.557                   Wall time [min]:  1713.752
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.366665     0.069899  1
     0.438681     0.124590  2
     0.037711     0.167189  3
     0.066127     0.192058  4
     0.141885     0.217654  5
     0.154455     0.230043  6
     0.109048     0.235677  7
     0.002340     0.236812  8
     0.008857     0.240805  9
     0.164192     0.247257 10
     0.045574     0.248834 11
     0.372804     0.253058 12
     0.332572     0.256356 13
     0.083805     0.259077 14
     0.423485     0.262964 15
     0.012405     0.264956 16
     0.221505     0.271133 17
     0.033774     0.274019 18
     0.085575     0.278734 19
     0.052976     0.283912 20
     0.002769     0.287526 21
     0.045481     0.291447 22
     0.005985     0.295269 23
     0.023945     0.300818 24
     0.000851     0.302039 25
     0.003346     0.311682 26
     0.048360     0.339701 27
     0.508177     0.464546 28
 
                       Excitation           Energy                Norm of
 Iteration 29         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.464545863         0.0003864             0.2885366
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 11174.016                   Wall time [min]:  1718.776
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.366811     0.069893  1
     0.437478     0.124255  2
     0.036498     0.167180  3
     0.066355     0.192058  4
     0.141368     0.217646  5
     0.154670     0.230043  6
     0.108158     0.235673  7
     0.003158     0.236811  8
     0.003841     0.240754  9
     0.172448     0.247045 10
     0.035230     0.248775 11
     0.374179     0.253083 12
     0.339773     0.256365 13
     0.093458     0.259000 14
     0.426366     0.262899 15
     0.011332     0.264954 16
     0.221282     0.271138 17
     0.032794     0.274005 18
     0.086448     0.278679 19
     0.053022     0.283911 20
     0.002625     0.287526 21
     0.045834     0.291436 22
     0.005607     0.295263 23
     0.024510     0.300797 24
     0.000941     0.301899 25
     0.003495     0.311681 26
     0.020579     0.316210 27
     0.048998     0.339719 28
     0.508004     0.464578 29
 
                       Excitation           Energy                Norm of
 Iteration 30         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.464578195         0.0000323             0.2885315
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 11205.400                   Wall time [min]:  1723.832
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.366968     0.069881  1
     0.436496     0.124102  2
     0.035738     0.167175  3
     0.066605     0.192057  4
     0.141513     0.217647  5
     0.154882     0.230044  6
     0.106423     0.235657  7
     0.007038     0.236790  8
     0.001762     0.240748  9
     0.176589     0.247048 10
     0.041374     0.248766 11
     0.382493     0.253036 12
     0.341762     0.256317 13
     0.093646     0.258999 14
     0.424716     0.262808 15
     0.008755     0.264870 16
     0.221199     0.271139 17
     0.032653     0.274000 18
     0.085534     0.278659 19
     0.051733     0.283875 20
     0.001333     0.287442 21
     0.045154     0.291414 22
     0.005035     0.294976 23
     0.008834     0.297070 24
     0.022882     0.300885 25
     0.001009     0.303220 26
     0.003378     0.311681 27
     0.013525     0.333449 28
     0.048768     0.339722 29
     0.507942     0.464614 30
 
                       Excitation           Energy                Norm of
 Iteration 31         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.464613563         0.0000354             0.2885118
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 11236.795                   Wall time [min]:  1728.878
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.366885     0.069883  1
     0.435955     0.123907  2
     0.034588     0.167158  3
     0.066715     0.192057  4
     0.140404     0.217597  5
     0.152701     0.229991  6
     0.102366     0.235622  7
     0.013304     0.236761  8
     0.001180     0.240741  9
     0.179715     0.247053 10
     0.051117     0.248730 11
     0.391637     0.253001 12
     0.347029     0.256306 13
     0.103721     0.258437 14
     0.413247     0.262683 15
     0.005778     0.264849 16
     0.228908     0.270970 17
     0.031038     0.273996 18
     0.085608     0.278659 19
     0.051851     0.283830 20
     0.000298     0.287334 21
     0.044465     0.291306 22
     0.008337     0.294223 23
     0.003509     0.295674 24
     0.025237     0.300348 25
     0.005511     0.302169 26
     0.003265     0.311680 27
     0.022307     0.323188 28
     0.018118     0.333524 29
     0.040580     0.343399 30
     0.507952     0.464613 31
 
                       Excitation           Energy                Norm of
 Iteration 32         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.464612916        -0.0000006             0.2885103
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 11268.132                   Wall time [min]:  1733.905
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.366781     0.069886  1
     0.434694     0.123554  2
     0.033017     0.167142  3
     0.066760     0.192057  4
     0.140622     0.217598  5
     0.155305     0.229943  6
     0.102628     0.235621  7
     0.013857     0.236756  8
     0.005855     0.240643  9
     0.184379     0.246850 10
     0.046167     0.248711 11
     0.392707     0.253020 12
     0.344191     0.256271 13
     0.104326     0.258056 14
     0.418977     0.262664 15
     0.006412     0.264685 16
     0.229901     0.270860 17
     0.030079     0.273991 18
     0.083629     0.278612 19
     0.052009     0.283826 20
     0.000735     0.287258 21
     0.044681     0.291227 22
     0.005885     0.293956 23
     0.005196     0.295440 24
     0.023860     0.299972 25
     0.009680     0.301919 26
     0.003246     0.311680 27
     0.023470     0.323179 28
     0.016828     0.325135 29
     0.018306     0.333524 30
     0.034087     0.346423 31
     0.507935     0.464617 32
 
                       Excitation           Energy                Norm of
 Iteration 33         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.464616932         0.0000040             0.2885190
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 11299.540                   Wall time [min]:  1738.994
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.366544     0.069843  1
     0.434784     0.123550  2
     0.033111     0.167137  3
     0.066818     0.192056  4
     0.140733     0.217556  5
     0.155238     0.229941  6
     0.102510     0.235619  7
     0.014429     0.236750  8
     0.006639     0.240621  9
     0.185222     0.246834 10
     0.045552     0.248704 11
     0.389703     0.252996 12
     0.347815     0.256251 13
     0.101270     0.258016 14
     0.418969     0.262664 15
     0.007037     0.264673 16
     0.228805     0.270815 17
     0.030932     0.273990 18
     0.019524     0.278006 19
     0.084074     0.278604 20
     0.052041     0.283831 21
     0.000733     0.287258 22
     0.045104     0.291263 23
     0.006486     0.295204 24
     0.023300     0.299859 25
     0.011897     0.301720 26
     0.003245     0.311680 27
     0.024882     0.322788 28
     0.008513     0.324573 29
     0.017575     0.333514 30
     0.038326     0.345978 31
     0.009653     0.346904 32
     0.507664     0.464736 33
 
                       Excitation           Energy                Norm of
 Iteration 34         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.464735839         0.0001189             0.2884216
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 11331.016                   Wall time [min]:  1744.081
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.369491     0.069357  1
     0.425971     0.122632  2
     0.031357     0.167131  3
     0.069261     0.192045  4
     0.152038     0.217392  5
     0.158573     0.229933  6
     0.104221     0.235614  7
     0.014094     0.236749  8
     0.003603     0.240606  9
     0.198581     0.246765 10
     0.047308     0.248703 11
     0.410549     0.252947 12
     0.364799     0.256143 13
     0.089625     0.257830 14
     0.412586     0.262494 15
     0.021691     0.264514 16
     0.224887     0.270800 17
     0.035962     0.273969 18
     0.009089     0.274765 19
     0.083719     0.278614 20
     0.052172     0.283729 21
     0.000733     0.287261 22
     0.045356     0.291154 23
     0.005945     0.295120 24
     0.022122     0.299545 25
     0.015194     0.300298 26
     0.041680     0.310191 27
     0.001110     0.311682 28
     0.001851     0.324388 29
     0.017915     0.333510 30
     0.038425     0.341111 31
     0.024991     0.346692 32
     0.003398     0.347162 33
     0.504747     0.465848 34
 
                       Excitation           Energy                Norm of
 Iteration 35         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.465848393         0.0011126             0.2879216
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 11362.577                   Wall time [min]:  1749.110
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.369489     0.069356  1
     0.425971     0.122631  2
     0.031359     0.167131  3
     0.069262     0.192045  4
     0.152080     0.217391  5
     0.158658     0.229931  6
     0.104236     0.235614  7
     0.014092     0.236750  8
     0.003671     0.240606  9
     0.198806     0.246765 10
     0.047963     0.248701 11
     0.408541     0.252910 12
     0.366199     0.256136 13
     0.089734     0.257830 14
     0.412507     0.262494 15
     0.021571     0.264514 16
     0.225049     0.270798 17
     0.035956     0.273965 18
     0.009274     0.274756 19
     0.083702     0.278614 20
     0.052311     0.283722 21
     0.000794     0.287249 22
     0.045372     0.291154 23
     0.005834     0.295107 24
     0.021287     0.299518 25
     0.016275     0.300253 26
     0.036920     0.309950 27
     0.014197     0.311291 28
     0.016058     0.314918 29
     0.001951     0.324388 30
     0.018067     0.333512 31
     0.037665     0.341347 32
     0.024909     0.346694 33
     0.003427     0.347168 34
     0.504742     0.465850 35
 
                       Excitation           Energy                Norm of
 Iteration 36         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.465849912         0.0000015             0.2879225
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 11394.108                   Wall time [min]:  1754.207
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.369534     0.069329  1
     0.425768     0.122618  2
     0.031414     0.167131  3
     0.069320     0.192045  4
     0.152186     0.217391  5
     0.158618     0.229931  6
     0.103590     0.235582  7
     0.012858     0.236748  8
     0.002966     0.240592  9
     0.198714     0.246759 10
     0.046749     0.248691 11
     0.409249     0.252915 12
     0.365308     0.256138 13
     0.087030     0.257820 14
     0.415394     0.262480 15
     0.020882     0.264510 16
     0.224661     0.270447 17
     0.008450     0.273975 18
     0.035653     0.273975 19
     0.082204     0.278570 20
     0.048012     0.283552 21
     0.000401     0.287244 22
     0.009202     0.289844 23
     0.042360     0.291376 24
     0.005869     0.295111 25
     0.019996     0.299529 26
     0.015923     0.300400 27
     0.035987     0.309971 28
     0.013980     0.311332 29
     0.015955     0.315662 30
     0.001950     0.324388 31
     0.018086     0.333515 32
     0.038784     0.341557 33
     0.024333     0.346703 34
     0.003413     0.347169 35
     0.504453     0.466001 36
 
                       Excitation           Energy                Norm of
 Iteration 37         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.466000673         0.0001508             0.2878843
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 11425.922                   Wall time [min]:  1759.313
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.369440     0.069328  1
     0.425732     0.122624  2
     0.031385     0.167127  3
     0.069320     0.192044  4
     0.152167     0.217389  5
     0.158372     0.229920  6
     0.102167     0.235555  7
     0.011161     0.236734  8
     0.001140     0.240552  9
     0.195911     0.246728 10
     0.049690     0.248693 11
     0.412099     0.252890 12
     0.363166     0.256159 13
     0.050616     0.257439 14
     0.419700     0.262501 15
     0.075928     0.264087 16
     0.175451     0.268829 17
     0.153982     0.271515 18
     0.039475     0.274043 19
     0.036662     0.274157 20
     0.082016     0.278606 21
     0.050654     0.283775 22
     0.000683     0.287247 23
     0.044289     0.291068 24
     0.005553     0.295114 25
     0.017337     0.299462 26
     0.019126     0.300117 27
     0.009130     0.307225 28
     0.035312     0.309989 29
     0.014275     0.311346 30
     0.015005     0.315699 31
     0.001615     0.324393 32
     0.019158     0.333531 33
     0.036247     0.345107 34
     0.022796     0.346708 35
     0.000292     0.347215 36
     0.504493     0.466075 37
 
                       Excitation           Energy                Norm of
 Iteration 38         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.466074875         0.0000742             0.2878978
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 11457.541                   Wall time [min]:  1764.364
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.369458     0.069326  1
     0.425698     0.122619  2
     0.031357     0.167127  3
     0.069332     0.192044  4
     0.152136     0.217383  5
     0.158273     0.229913  6
     0.101569     0.235542  7
     0.012100     0.236727  8
     0.001027     0.240551  9
     0.195827     0.246727 10
     0.049726     0.248692 11
     0.411300     0.252883 12
     0.366390     0.256150 13
     0.050654     0.257439 14
     0.421180     0.262504 15
     0.081317     0.264061 16
     0.140210     0.267788 17
     0.185513     0.271125 18
     0.040515     0.274040 19
     0.037880     0.274142 20
     0.082037     0.278605 21
     0.050577     0.283771 22
     0.000583     0.287245 23
     0.044467     0.291046 24
     0.005552     0.295113 25
     0.015747     0.299352 26
     0.019255     0.300113 27
     0.003877     0.305698 28
     0.035736     0.309842 29
     0.015690     0.311309 30
     0.014051     0.315521 31
     0.010523     0.322926 32
     0.003837     0.324449 33
     0.019393     0.333535 34
     0.035683     0.345185 35
     0.022703     0.346709 36
     0.000281     0.347215 37
     0.504434     0.466096 38
 
                       Excitation           Energy                Norm of
 Iteration 39         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.466095678         0.0000208             0.2878837
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 11489.389                   Wall time [min]:  1769.426
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.369424     0.069314  1
     0.425127     0.122596  2
     0.031814     0.167118  3
     0.069431     0.192043  4
     0.153053     0.217368  5
     0.158399     0.229913  6
     0.100033     0.235520  7
     0.011401     0.236725  8
     0.000169     0.240543  9
     0.192481     0.246692 10
     0.045899     0.248685 11
     0.411148     0.252883 12
     0.371350     0.256025 13
     0.034771     0.257408 14
     0.411013     0.262409 15
     0.174143     0.263745 16
     0.134116     0.265715 17
     0.204924     0.270701 18
     0.046418     0.273929 19
     0.036016     0.274018 20
     0.080897     0.278569 21
     0.051005     0.283753 22
     0.000654     0.287233 23
     0.043257     0.290999 24
     0.009998     0.294109 25
     0.020045     0.296420 26
     0.016631     0.300157 27
     0.003584     0.300850 28
     0.035514     0.308728 29
     0.011685     0.311267 30
     0.009618     0.315274 31
     0.013149     0.321276 32
     0.002910     0.324433 33
     0.007756     0.332838 34
     0.022264     0.333588 35
     0.032222     0.345539 36
     0.022853     0.346709 37
     0.001197     0.347236 38
     0.503898     0.466556 39
 
                       Excitation           Energy                Norm of
 Iteration 40         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.466555809         0.0004601             0.2877518
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 11521.147                   Wall time [min]:  1774.550
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.369485     0.069311  1
     0.425004     0.122551  2
     0.031704     0.167117  3
     0.069476     0.192043  4
     0.153182     0.217368  5
     0.158125     0.229908  6
     0.100400     0.235517  7
     0.011477     0.236724  8
     0.001182     0.240528  9
     0.193505     0.246676 10
     0.045693     0.248684 11
     0.410438     0.252862 12
     0.371040     0.256026 13
     0.034459     0.257405 14
     0.411005     0.262413 15
     0.175979     0.263739 16
     0.133359     0.265700 17
     0.205167     0.270685 18
     0.014786     0.273920 19
     0.037435     0.273920 20
     0.080967     0.278569 21
     0.051016     0.283749 22
     0.000595     0.287234 23
     0.043273     0.290996 24
     0.010030     0.294109 25
     0.020041     0.296418 26
     0.014762     0.300174 27
     0.004416     0.300567 28
     0.035499     0.308724 29
     0.011711     0.311259 30
     0.009628     0.315242 31
     0.012418     0.321101 32
     0.003494     0.324409 33
     0.010621     0.331847 34
     0.022945     0.333594 35
     0.001670     0.339113 36
     0.032118     0.345542 37
     0.022880     0.346715 38
     0.001538     0.347246 39
     0.503914     0.466596 40
 
                       Excitation           Energy                Norm of
 Iteration 41         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.466596197         0.0000404             0.2877312
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 11553.446                   Wall time [min]:  1780.203
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.369705     0.069264  1
     0.424817     0.122532  2
     0.031672     0.167115  3
     0.069509     0.192043  4
     0.153238     0.217367  5
     0.158387     0.229887  6
     0.099767     0.235501  7
     0.011329     0.236724  8
     0.001051     0.240526  9
     0.193425     0.246677 10
     0.044865     0.248663 11
     0.410357     0.252862 12
     0.368671     0.256031 13
     0.032259     0.257350 14
     0.410908     0.262412 15
     0.189463     0.263697 16
     0.123821     0.265371 17
     0.207579     0.270648 18
     0.011251     0.273620 19
     0.019974     0.273831 20
     0.081505     0.278565 21
     0.048930     0.283725 22
     0.007677     0.286992 23
     0.049107     0.290597 24
     0.007469     0.291613 25
     0.010611     0.295113 26
     0.000765     0.300157 27
     0.007973     0.300157 28
     0.026164     0.306855 29
     0.009313     0.311244 30
     0.014853     0.315084 31
     0.008335     0.317639 32
     0.009852     0.323968 33
     0.021774     0.325782 34
     0.013356     0.331940 35
     0.020631     0.333629 36
     0.005376     0.339434 37
     0.029183     0.345787 38
     0.024031     0.346727 39
     0.000905     0.347248 40
     0.503859     0.466591 41
 
                       Excitation           Energy                Norm of
 Iteration 42         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.466591289        -0.0000049             0.2877081
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 11585.276                   Wall time [min]:  1785.566
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.369180     0.069193  1
     0.424754     0.122535  2
     0.031686     0.167116  3
     0.069522     0.192042  4
     0.153184     0.217349  5
     0.158420     0.229887  6
     0.099406     0.235452  7
     0.008349     0.236689  8
     0.001354     0.240440  9
     0.191976     0.246566 10
     0.040040     0.248648 11
     0.403689     0.252850 12
     0.363393     0.256033 13
     0.033302     0.257350 14
     0.416360     0.262412 15
     0.208828     0.263531 16
     0.120339     0.265311 17
     0.201855     0.270396 18
     0.008523     0.273625 19
     0.021602     0.273782 20
     0.076606     0.278490 21
     0.047068     0.283713 22
     0.019552     0.286730 23
     0.052928     0.290403 24
     0.008004     0.291606 25
     0.012070     0.295046 26
     0.018684     0.299968 27
     0.004322     0.300176 28
     0.006158     0.300176 29
     0.008093     0.311235 30
     0.005380     0.314675 31
     0.002144     0.317415 32
     0.040043     0.321025 33
     0.002894     0.324021 34
     0.002377     0.328709 35
     0.010309     0.332037 36
     0.019915     0.333650 37
     0.006596     0.339457 38
     0.026075     0.346482 39
     0.022006     0.346729 40
     0.003916     0.347280 41
     0.503359     0.466881 42
 
                       Excitation           Energy                Norm of
 Iteration 43         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.466880922         0.0002896             0.2874855
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 11617.191                   Wall time [min]:  1790.967
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.369692     0.069104  1
     0.423761     0.122429  2
     0.031595     0.167115  3
     0.069971     0.192036  4
     0.153463     0.217349  5
     0.158319     0.229887  6
     0.099006     0.235448  7
     0.008205     0.236689  8
     0.003040     0.240391  9
     0.191841     0.246559 10
     0.041799     0.248633 11
     0.397607     0.252799 12
     0.368195     0.256019 13
     0.025706     0.257184 14
     0.418635     0.262395 15
     0.206277     0.263519 16
     0.120566     0.265312 17
     0.201359     0.270305 18
     0.009595     0.273417 19
     0.033002     0.273811 20
     0.077498     0.278486 21
     0.047275     0.283711 22
     0.028136     0.286550 23
     0.046201     0.289350 24
     0.027005     0.291284 25
     0.010144     0.294941 26
     0.011097     0.298403 27
     0.002463     0.300142 28
     0.008432     0.300142 29
     0.007527     0.311233 30
     0.004511     0.314673 31
     0.007697     0.317261 32
     0.048540     0.319566 33
     0.002858     0.323430 34
     0.006200     0.328226 35
     0.005236     0.329469 36
     0.011213     0.332208 37
     0.026527     0.334602 38
     0.002436     0.339563 39
     0.012345     0.346714 40
     0.028959     0.346877 41
     0.004122     0.347280 42
     0.502800     0.467037 43
 
                       Excitation           Energy                Norm of
 Iteration 44         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.467036676         0.0001558             0.2874288
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 11649.548                   Wall time [min]:  1796.683
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.372080     0.068819  1
     0.418870     0.121772  2
     0.029923     0.167102  3
     0.071867     0.192024  4
     0.158445     0.217300  5
     0.158244     0.229888  6
     0.097667     0.235446  7
     0.005325     0.236672  8
     0.007194     0.240366  9
     0.193663     0.246306 10
     0.049024     0.248628 11
     0.398379     0.252824 12
     0.370042     0.256022 13
     0.074616     0.256791 14
     0.431423     0.262325 15
     0.199790     0.263500 16
     0.120568     0.265312 17
     0.201350     0.269985 18
     0.009136     0.272683 19
     0.029728     0.273789 20
     0.082917     0.278363 21
     0.048201     0.283616 22
     0.029396     0.286541 23
     0.029896     0.287962 24
     0.037667     0.291159 25
     0.003524     0.294540 26
     0.014751     0.296295 27
     0.001411     0.299974 28
     0.007690     0.299974 29
     0.036318     0.311165 30
     0.061108     0.311592 31
     0.014302     0.314863 32
     0.018126     0.317627 33
     0.003571     0.323162 34
     0.004581     0.328223 35
     0.012543     0.328728 36
     0.010867     0.329558 37
     0.003280     0.333006 38
     0.021085     0.334809 39
     0.003569     0.339854 40
     0.015226     0.346718 41
     0.002042     0.347282 42
     0.017960     0.347356 43
     0.501005     0.467564 44
 
                       Excitation           Energy                Norm of
 Iteration 45         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.467564498         0.0005278             0.2874228
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 11681.187                   Wall time [min]:  1801.802
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.372798     0.068640  1
     0.418408     0.121734  2
     0.029694     0.167104  3
     0.072433     0.192020  4
     0.159008     0.217239  5
     0.158351     0.229885  6
     0.096730     0.235372  7
     0.001981     0.236666  8
     0.010418     0.240105  9
     0.193540     0.246305 10
     0.051163     0.248624 11
     0.400023     0.252809 12
     0.324044     0.255845 13
     0.224266     0.256540 14
     0.441184     0.262318 15
     0.200017     0.263354 16
     0.124675     0.265232 17
     0.205773     0.269988 18
     0.021295     0.272607 19
     0.036662     0.273574 20
     0.078172     0.278299 21
     0.082552     0.283193 22
     0.007795     0.283985 23
     0.003031     0.286782 24
     0.036612     0.291143 25
     0.003119     0.294496 26
     0.013006     0.296089 27
     0.003162     0.299934 28
     0.005072     0.299934 29
     0.071989     0.310852 30
     0.029309     0.311322 31
     0.013286     0.314805 32
     0.018578     0.317588 33
     0.014514     0.321736 34
     0.007654     0.323924 35
     0.006317     0.328347 36
     0.013933     0.329010 37
     0.011843     0.329563 38
     0.008200     0.333581 39
     0.023551     0.334855 40
     0.006973     0.339966 41
     0.015869     0.346723 42
     0.003195     0.347290 43
     0.016789     0.347357 44
     0.500754     0.467609 45
 
                       Excitation           Energy                Norm of
 Iteration 46         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.467608623         0.0000441             0.2874952
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 11713.300                   Wall time [min]:  1807.242
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.371756     0.068715  1
     0.418009     0.121615  2
     0.028666     0.167085  3
     0.072758     0.192019  4
     0.159160     0.217239  5
     0.159039     0.229859  6
     0.095731     0.235332  7
     0.001047     0.236633  8
     0.010485     0.240104  9
     0.187400     0.246184 10
     0.052641     0.248625 11
     0.396806     0.252855 12
     0.317554     0.255828 13
     0.229902     0.256530 14
     0.437003     0.262281 15
     0.150227     0.263192 16
     0.092547     0.265195 17
     0.218081     0.269340 18
     0.091920     0.271392 19
     0.037486     0.273586 20
     0.077774     0.278301 21
     0.075675     0.282493 22
     0.029818     0.283822 23
     0.004748     0.286679 24
     0.041090     0.291116 25
     0.000257     0.294470 26
     0.016839     0.296023 27
     0.017216     0.299399 28
     0.024534     0.299897 29
     0.074716     0.309480 30
     0.002187     0.311229 31
     0.025980     0.312421 32
     0.011848     0.314994 33
     0.017923     0.317644 34
     0.014239     0.321756 35
     0.007636     0.323926 36
     0.004909     0.328386 37
     0.020505     0.329339 38
     0.002906     0.330164 39
     0.014166     0.334208 40
     0.021378     0.335081 41
     0.005934     0.340107 42
     0.015855     0.346723 43
     0.006499     0.347290 44
     0.017400     0.347440 45
     0.501108     0.467838 46
 
                       Excitation           Energy                Norm of
 Iteration 47         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.467838037         0.0002294             0.2871403
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 11745.110                   Wall time [min]:  1812.504
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.372591     0.068704  1
     0.417813     0.121309  2
     0.028669     0.167085  3
     0.073048     0.192019  4
     0.158733     0.217221  5
     0.157412     0.229843  6
     0.095644     0.235332  7
     0.004519     0.236543  8
     0.006514     0.240064  9
     0.195764     0.245916 10
     0.053550     0.248634 11
     0.369481     0.252639 12
     0.334282     0.255734 13
     0.281117     0.256587 14
     0.429156     0.262171 15
     0.134676     0.263190 16
     0.036239     0.265277 17
     0.179366     0.266882 18
     0.214986     0.270140 19
     0.059228     0.272944 20
     0.024510     0.275627 21
     0.089324     0.278464 22
     0.072482     0.282903 23
     0.023980     0.283859 24
     0.004037     0.286712 25
     0.040157     0.291092 26
     0.001298     0.294478 27
     0.010438     0.296227 28
     0.007178     0.299773 29
     0.008565     0.300619 30
     0.041589     0.311099 31
     0.058659     0.311700 32
     0.017992     0.314916 33
     0.028096     0.317327 34
     0.004510     0.321614 35
     0.031849     0.323881 36
     0.021861     0.323931 37
     0.004785     0.328394 38
     0.020762     0.329439 39
     0.024959     0.332261 40
     0.013729     0.334510 41
     0.030338     0.335703 42
     0.001839     0.340379 43
     0.016735     0.346724 44
     0.001913     0.347309 45
     0.016414     0.347551 46
     0.501109     0.467838 47
 
                       Excitation           Energy                Norm of
 Iteration 48         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.467838107         0.0000001             0.2871402
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 11777.236                   Wall time [min]:  1818.026
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.371801     0.068728  1
     0.417385     0.121364  2
     0.028799     0.167073  3
     0.073295     0.192009  4
     0.159605     0.217075  5
     0.157416     0.229842  6
     0.095175     0.235325  7
     0.002585     0.236466  8
     0.007102     0.239767  9
     0.195052     0.245859 10
     0.035410     0.248452 11
     0.363165     0.252617 12
     0.317671     0.255767 13
     0.272929     0.256502 14
     0.427050     0.262170 15
     0.211969     0.263020 16
     0.105198     0.263592 17
     0.036008     0.265278 18
     0.171043     0.270112 19
     0.142705     0.271669 20
     0.033734     0.274264 21
     0.091368     0.278341 22
     0.072937     0.282862 23
     0.024054     0.283599 24
     0.005972     0.286654 25
     0.036874     0.291035 26
     0.009124     0.294101 27
     0.007032     0.296183 28
     0.007979     0.299769 29
     0.012868     0.300441 30
     0.040659     0.310031 31
     0.014707     0.311419 32
     0.017013     0.314915 33
     0.020928     0.316881 34
     0.073442     0.318145 35
     0.013496     0.321652 36
     0.011419     0.323929 37
     0.002378     0.326922 38
     0.006481     0.328419 39
     0.019648     0.329444 40
     0.022797     0.333042 41
     0.023961     0.335381 42
     0.028721     0.335763 43
     0.001369     0.340473 44
     0.016294     0.346728 45
     0.002304     0.347308 46
     0.019248     0.347962 47
     0.501500     0.468076 48
 
                       Excitation           Energy                Norm of
 Iteration 49         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.468075922         0.0002378             0.2870048
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 11809.237                   Wall time [min]:  1823.367
 
 Calculate sigma vector for root  4
 
 Overlap with the target guess and the eigenvalue:
     0.371154     0.068777  1
     0.417277     0.121326  2
     0.027712     0.167044  3
     0.073375     0.192010  4
     0.159266     0.217061  5
     0.157905     0.229824  6
     0.094432     0.235303  7
     0.001156     0.236453  8
     0.007624     0.239745  9
     0.192624     0.245816 10
     0.031133     0.248445 11
     0.363243     0.252641 12
     0.307061     0.255765 13
     0.278571     0.256441 14
     0.416564     0.262127 15
     0.207775     0.263023 16
     0.109022     0.263413 17
     0.051491     0.265030 18
     0.010977     0.269432 19
     0.197836     0.270280 20
     0.009531     0.273461 21
     0.084294     0.278200 22
     0.049855     0.282163 23
     0.018756     0.283587 24
     0.014579     0.286613 25
     0.039795     0.291008 26
     0.012416     0.294072 27
     0.006866     0.296184 28
     0.006792     0.299762 29
     0.014284     0.300434 30
     0.036841     0.309834 31
     0.011684     0.311392 32
     0.022156     0.314548 33
     0.000409     0.315075 34
     0.017917     0.317281 35
     0.013391     0.321652 36
     0.064292     0.321803 37
     0.009623     0.323932 38
     0.000179     0.328343 39
     0.019669     0.328886 40
     0.029319     0.329531 41
     0.020526     0.333082 42
     0.021726     0.335804 43
     0.028313     0.336663 44
     0.000256     0.340483 45
     0.016465     0.346729 46
     0.002219     0.347314 47
     0.023136     0.348094 48
     0.502323     0.468317 49
 
                       Excitation           Energy                Norm of
 Iteration 50         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  4           0.468317117         0.0002412             0.2866534
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 11840.910                   Wall time [min]:  1828.463
 
 ERROR : Convergence not achieved in                     50  iterations!
 
 The micro iteration of pre-optimization has converged in 49 steps.
 
 
 ============================================================================
 
 The macro iteration of pre-optimization has converged in 50 steps!
 
 Starting DF-LR-CC2 iteration for root  4
 
 Iteration   1
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.844677213        -0.0421358             0.3088402
 ============================================================================
 CPU time [min]: 11873.052                   Wall time [min]:  1833.584
 
 Iteration   2
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.992398788        -0.1477216             0.2254851
 ============================================================================
 CPU time [min]: 11904.403                   Wall time [min]:  1838.643
 
 Iteration   3
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.003276018        -0.0108772             0.1821403
 ============================================================================
 CPU time [min]: 11935.777                   Wall time [min]:  1843.868
 
 Iteration   4
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.100011852        -0.0967358             0.1692349
 ============================================================================
 CPU time [min]: 11966.990                   Wall time [min]:  1848.958
 
 Iteration   5
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.097031136         0.0029807             0.1545324
 ============================================================================
 CPU time [min]: 11998.373                   Wall time [min]:  1854.018
 
 Iteration   6
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.103025254        -0.0059941             0.1750121
 ============================================================================
 CPU time [min]: 12029.390                   Wall time [min]:  1859.062
 
 Iteration   7
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.063678157         0.0393471             0.1387662
 ============================================================================
 CPU time [min]: 12060.494                   Wall time [min]:  1864.105
 
 Iteration   8
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.040273819         0.0234043             0.1670800
 ============================================================================
 CPU time [min]: 12091.780                   Wall time [min]:  1869.165
 
 Iteration   9
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.075061635        -0.0347878             0.1689028
 ============================================================================
 CPU time [min]: 12122.988                   Wall time [min]:  1874.206
 
 Iteration  10
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.062167148         0.0128945             0.1554208
 ============================================================================
 CPU time [min]: 12154.311                   Wall time [min]:  1879.235
 
 Iteration  11
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.076157497        -0.0139903             0.1473179
 ============================================================================
 CPU time [min]: 12185.473                   Wall time [min]:  1884.255
 
 Iteration  12
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.124888208        -0.0487307             0.0701949
 ============================================================================
 CPU time [min]: 12216.621                   Wall time [min]:  1889.339
 
 Iteration  13
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.100946574         0.0239416             0.1072854
 ============================================================================
 CPU time [min]: 12248.102                   Wall time [min]:  1894.620
 
 Iteration  14
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.159531243        -0.0585847             0.0890921
 ============================================================================
 CPU time [min]: 12279.569                   Wall time [min]:  1899.826
 
 Iteration  15
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.142252163         0.0172791             0.0882020
 ============================================================================
 CPU time [min]: 12310.577                   Wall time [min]:  1904.866
 
 Iteration  16
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.161163660        -0.0189115             0.0920966
 ============================================================================
 CPU time [min]: 12342.037                   Wall time [min]:  1910.150
 
 
 Final result in atomic units for root  4:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total LR-CC2 energy:           -7714.161163659531
 CC2 excitation energy:             0.109694833984
 Spin multiplicity:                 1
 
 ============================================================================
 
 Oscillator strength is not implemented for CC2 method!
 Retrieve a J_ai^Q fitted MO integral list...
 Retrieve a J_ij^Q fitted MO integral list in upper triangle form...
 Retrieve a J_ab^Q fitted MO integral list in upper triangle form...
 Unpack the upper triangle lists
 
 Starting DF-CC2 iteration for root  5
 
 Iteration   1
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.226369054        -6.5349141             0.3754034
 ============================================================================
 CPU time [min]: 12357.686                   Wall time [min]:  1912.742
 
 Iteration   2
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.511430862        -0.2850618             0.2319045
 ============================================================================
 CPU time [min]: 12372.920                   Wall time [min]:  1915.266
 
 Iteration   3
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.883876288        -0.3724454             0.1441101
 ============================================================================
 CPU time [min]: 12388.399                   Wall time [min]:  1917.996
 
 Iteration   4
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.168272788        -0.2843965             0.0707352
 ============================================================================
 CPU time [min]: 12403.963                   Wall time [min]:  1920.703
 
 Iteration   5
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.158722020         0.0095508             0.0486495
 ============================================================================
 CPU time [min]: 12419.372                   Wall time [min]:  1923.219
 
 Iteration   6
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.253448515        -0.0947265             0.0310782
 ============================================================================
 CPU time [min]: 12434.662                   Wall time [min]:  1925.758
 
 Iteration   7
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.201756997         0.0516915             0.0309358
 ============================================================================
 CPU time [min]: 12449.987                   Wall time [min]:  1928.289
 
 Iteration   8
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.229448091        -0.0276911             0.0213927
 ============================================================================
 CPU time [min]: 12465.354                   Wall time [min]:  1930.806
 
 Iteration   9
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.243137324        -0.0136892             0.0162336
 ============================================================================
 CPU time [min]: 12480.561                   Wall time [min]:  1933.298
 
 Iteration  10
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.250862503        -0.0077252             0.0135241
 ============================================================================
 CPU time [min]: 12495.833                   Wall time [min]:  1935.825
 
 Iteration  11
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.256760432        -0.0058979             0.0104377
 ============================================================================
 CPU time [min]: 12511.112                   Wall time [min]:  1938.345
 
 Iteration  12
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.264083320        -0.0073229             0.0065568
 ============================================================================
 CPU time [min]: 12526.259                   Wall time [min]:  1940.843
 
 Iteration  13
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269051048        -0.0049677             0.0031651
 ============================================================================
 CPU time [min]: 12541.663                   Wall time [min]:  1943.541
 
 Iteration  14
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270787630        -0.0017366             0.0016334
 ============================================================================
 CPU time [min]: 12557.672                   Wall time [min]:  1946.747
 
 Iteration  15
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.271368159        -0.0005805             0.0010961
 ============================================================================
 CPU time [min]: 12573.057                   Wall time [min]:  1949.257
 
 Iteration  16
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.271250593         0.0001176             0.0007458
 ============================================================================
 CPU time [min]: 12588.356                   Wall time [min]:  1951.782
 
 Iteration  17
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.271372860        -0.0001223             0.0005662
 ============================================================================
 CPU time [min]: 12603.787                   Wall time [min]:  1954.386
 
 Iteration  18
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.271320531         0.0000523             0.0004512
 ============================================================================
 CPU time [min]: 12619.023                   Wall time [min]:  1956.893
 
 Iteration  19
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.271417471        -0.0000969             0.0004016
 ============================================================================
 CPU time [min]: 12634.362                   Wall time [min]:  1959.410
 
 Iteration  20
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.271431973        -0.0000145             0.0003787
 ============================================================================
 CPU time [min]: 12649.840                   Wall time [min]:  1961.955
 
 Iteration  21
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.271431012         0.0000010             0.0003032
 ============================================================================
 CPU time [min]: 12665.065                   Wall time [min]:  1964.463
 
 Iteration  22
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.271415424         0.0000156             0.0002371
 ============================================================================
 CPU time [min]: 12680.280                   Wall time [min]:  1966.987
 
 Iteration  23
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.271430402        -0.0000150             0.0001626
 ============================================================================
 CPU time [min]: 12695.553                   Wall time [min]:  1969.499
 
 Iteration  24
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.271420622         0.0000098             0.0001315
 ============================================================================
 CPU time [min]: 12710.872                   Wall time [min]:  1972.014
 
 Iteration  25
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.271413469         0.0000072             0.0001088
 ============================================================================
 CPU time [min]: 12726.165                   Wall time [min]:  1974.528
 
 Iteration  26
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.271397009         0.0000165             0.0000827
 ============================================================================
 CPU time [min]: 12741.771                   Wall time [min]:  1977.201
 
 Iteration  27
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.271395084         0.0000019             0.0000640
 ============================================================================
 CPU time [min]: 12757.793                   Wall time [min]:  1980.371
 
 Iteration  28
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.271399368        -0.0000043             0.0000407
 ============================================================================
 CPU time [min]: 12773.317                   Wall time [min]:  1982.902
 
 Iteration  29
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.271411608        -0.0000122             0.0000229
 ============================================================================
 CPU time [min]: 12788.677                   Wall time [min]:  1985.420
 
 Iteration  30
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.271417008        -0.0000054             0.0000143
 ============================================================================
 CPU time [min]: 12804.003                   Wall time [min]:  1987.926
 
 Iteration  31
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.271417996        -0.0000010             0.0000100
 ============================================================================
 CPU time [min]: 12819.349                   Wall time [min]:  1990.440
 
 Iteration  32
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.271418025        -0.0000000             0.0000076
 ============================================================================
 CPU time [min]: 12834.881                   Wall time [min]:  1993.179
 
 Iteration  33
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.271418807        -0.0000008             0.0000065
 ============================================================================
 CPU time [min]: 12850.098                   Wall time [min]:  1995.708
 
 Iteration  34
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.271419260        -0.0000005             0.0000058
 ============================================================================
 CPU time [min]: 12865.578                   Wall time [min]:  1998.349
 
 Iteration  35
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.271418712         0.0000005             0.0000051
 ============================================================================
 CPU time [min]: 12881.044                   Wall time [min]:  2000.918
 
 Iteration  36
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.271416983         0.0000017             0.0000042
 ============================================================================
 CPU time [min]: 12896.319                   Wall time [min]:  2003.423
 
 Iteration  37
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.271416235         0.0000007             0.0000037
 ============================================================================
 CPU time [min]: 12911.654                   Wall time [min]:  2005.951
 
 Iteration  38
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.271416253        -0.0000000             0.0000029
 ============================================================================
 CPU time [min]: 12926.985                   Wall time [min]:  2008.550
 
 Iteration  39
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.271416980        -0.0000007             0.0000020
 ============================================================================
 CPU time [min]: 12942.253                   Wall time [min]:  2011.084
 
 Iteration  40
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.271417435        -0.0000005             0.0000015
 ============================================================================
 CPU time [min]: 12957.813                   Wall time [min]:  2013.838
 
 Iteration  41
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.271417700        -0.0000003             0.0000012
 ============================================================================
 CPU time [min]: 12974.022                   Wall time [min]:  2017.219
 
 Iteration  42
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.271417907        -0.0000002             0.0000008
 ============================================================================
 CPU time [min]: 12989.339                   Wall time [min]:  2019.735
 
 The CC2 iteration has converged in 42 steps.
 
 Final result in atomic units for root  5:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total MP2 energy:              -7713.226369053601
 MP2 correlation energy:           -6.534914126772
 Total CC2 energy:              -7714.271417907153
 CC2 correlation energy:           -7.579962980323
 
 ============================================================================
 
 Calculate intermediates and store those on disk
 for excited state calculations...
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 ============================================================================
 
 Projection
 
 Overlap of the k-th CIS EV with the previous second order method EVs:
 -0.016196    1
  0.001011    2
  0.011272    3
  0.010996    4
 
 Second order method overlap matrix:
   1.0000000  -0.0390694  -0.0002319  -0.0069252
  -0.0390694   1.0000000   0.0040512   0.0040154
  -0.0002319   0.0040512   1.0000000   0.0046876
  -0.0069252   0.0040154   0.0046876   1.0000000
 
 Calculate pre-optimized initial guesses for cc2 calculations
 Incore algorithm
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.286799  1
 
 Threshold for this macro iteration:   0.2204460010
 
                       Excitation           Energy                Norm of
 Iteration  1         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.286798886         0.2204460             0.1126098
 ============================================================================
  1/ 1 states have converged.
 
 CPU time [min]: 13035.302                   Wall time [min]:  2027.327
 
 
 The micro iteration of pre-optimization has converged in  1 steps.
 
 
 ============================================================================
 Restart
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.268191  1
 
 Threshold for this macro iteration:   0.0186074350
 
                       Excitation           Energy                Norm of
 Iteration  2         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.268191451        -0.0186074             0.1319734
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13066.679                   Wall time [min]:  2032.798
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.687863     0.144873  1
     0.764274     0.366802  2
 
                       Excitation           Energy                Norm of
 Iteration  3         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.366802396         0.0986109             0.2117521
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13097.529                   Wall time [min]:  2037.913
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.692116     0.144947  1
     0.222436     0.187209  2
     0.748766     0.375623  3
 
                       Excitation           Energy                Norm of
 Iteration  4         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.375622515         0.0088201             0.2158053
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13128.466                   Wall time [min]:  2043.175
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.622657     0.140373  1
     0.076653     0.169800  2
     0.215568     0.229594  3
     0.748141     0.375690  4
 
                       Excitation           Energy                Norm of
 Iteration  5         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.375690467         0.0000680             0.2158235
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13159.430                   Wall time [min]:  2048.345
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.622930     0.140307  1
     0.077404     0.169767  2
     0.164542     0.223947  3
     0.165734     0.250478  4
     0.745791     0.376190  5
 
                       Excitation           Energy                Norm of
 Iteration  6         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.376190086         0.0004996             0.2160284
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13190.283                   Wall time [min]:  2053.425
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.609248     0.138582  1
     0.054023     0.169519  2
     0.024619     0.206129  3
     0.268833     0.238636  4
     0.017181     0.263361  5
     0.740988     0.377330  6
 
                       Excitation           Energy                Norm of
 Iteration  7         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.377330208         0.0011401             0.2168295
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13221.722                   Wall time [min]:  2059.128
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.602460     0.138606  1
     0.055874     0.168031  2
     0.024737     0.206124  3
     0.248718     0.237646  4
     0.127097     0.248358  5
     0.011683     0.263428  6
     0.739323     0.377784  7
 
                       Excitation           Energy                Norm of
 Iteration  8         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.377783699         0.0004535             0.2169657
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13252.495                   Wall time [min]:  2064.189
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.595026     0.136783  1
     0.063918     0.167897  2
     0.086009     0.203185  3
     0.276114     0.237647  4
     0.214330     0.239824  5
     0.049793     0.258339  6
     0.012756     0.263429  7
     0.729663     0.380451  8
 
                       Excitation           Energy                Norm of
 Iteration  9         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.380450590         0.0026669             0.2190475
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13283.483                   Wall time [min]:  2069.300
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.593383     0.136858  1
     0.076847     0.166061  2
     0.084348     0.203204  3
     0.268869     0.231133  4
     0.084201     0.239478  5
     0.176271     0.256726  6
     0.006245     0.258431  7
     0.015740     0.263434  8
     0.729388     0.380456  9
 
                       Excitation           Energy                Norm of
 Iteration 10         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.380456257         0.0000057             0.2190286
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13314.325                   Wall time [min]:  2074.373
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.555070     0.129988  1
     0.106840     0.165664  2
     0.093880     0.203193  3
     0.389906     0.229778  4
     0.153286     0.231161  5
     0.012170     0.239820  6
     0.135019     0.257179  7
     0.026863     0.261087  8
     0.018086     0.263439  9
     0.700862     0.389495 10
 
                       Excitation           Energy                Norm of
 Iteration 11         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.389495415         0.0090392             0.2268498
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13345.065                   Wall time [min]:  2079.470
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.487596     0.120970  1
     0.014104     0.164624  2
     0.154273     0.202638  3
     0.516666     0.224158  4
     0.056935     0.230699  5
     0.019708     0.239607  6
     0.051263     0.250635  7
     0.103666     0.258327  8
     0.026242     0.261100  9
     0.017396     0.263456 10
     0.687733     0.393636 11
 
                       Excitation           Energy                Norm of
 Iteration 12         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.393636258         0.0041408             0.2307437
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13376.759                   Wall time [min]:  2085.242
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.483878     0.120291  1
     0.018244     0.164543  2
     0.161007     0.202537  3
     0.519516     0.223776  4
     0.082665     0.230196  5
     0.012693     0.238229  6
     0.070573     0.249825  7
     0.066817     0.250646  8
     0.077963     0.259274  9
     0.025461     0.261105 10
     0.017374     0.263457 11
     0.684772     0.394733 12
 
                       Excitation           Energy                Norm of
 Iteration 13         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.394732500         0.0010962             0.2310888
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13407.710                   Wall time [min]:  2090.427
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.483901     0.120293  1
     0.018328     0.164541  2
     0.168288     0.202438  3
     0.025635     0.205049  4
     0.516613     0.224092  5
     0.063674     0.230518  6
     0.012433     0.238769  7
     0.025378     0.250545  8
     0.104899     0.253015  9
     0.059696     0.259857 10
     0.024012     0.261125 11
     0.017388     0.263457 12
     0.684608     0.394766 13
 
                       Excitation           Energy                Norm of
 Iteration 14         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.394765545         0.0000330             0.2310550
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13438.702                   Wall time [min]:  2095.505
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.460234     0.115582  1
     0.013375     0.164581  2
     0.175136     0.202236  3
     0.053363     0.202898  4
     0.537822     0.223265  5
     0.094010     0.229688  6
     0.009709     0.237729  7
     0.055848     0.248596  8
     0.030173     0.251016  9
     0.172956     0.254344 10
     0.028148     0.260996 11
     0.021921     0.263411 12
     0.088038     0.265525 13
     0.666522     0.400655 14
 
                       Excitation           Energy                Norm of
 Iteration 15         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.400654677         0.0058891             0.2335154
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13469.523                   Wall time [min]:  2100.605
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.459384     0.115384  1
     0.012615     0.164573  2
     0.173745     0.202237  3
     0.043084     0.202610  4
     0.531011     0.222945  5
     0.050320     0.226981  6
     0.065876     0.236953  7
     0.095477     0.245443  8
     0.106470     0.249532  9
     0.167038     0.253422 10
     0.021116     0.257985 11
     0.031145     0.262051 12
     0.038298     0.263327 13
     0.042367     0.271562 14
     0.665861     0.400905 15
 
                       Excitation           Energy                Norm of
 Iteration 16         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.400904738         0.0002501             0.2336878
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13500.595                   Wall time [min]:  2105.712
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.440043     0.111948  1
     0.013919     0.164563  2
     0.158515     0.202246  3
     0.043768     0.202492  4
     0.549416     0.221893  5
     0.097983     0.226656  6
     0.051236     0.236785  7
     0.149677     0.243856  8
     0.124281     0.248919  9
     0.109106     0.251829 10
     0.023741     0.257995 11
     0.018644     0.259599 12
     0.023518     0.262135 13
     0.005045     0.264786 14
     0.010240     0.275085 15
     0.658794     0.404111 16
 
                       Excitation           Energy                Norm of
 Iteration 17         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.404110805         0.0032061             0.2356445
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13531.523                   Wall time [min]:  2110.795
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.436993     0.111471  1
     0.009675     0.164529  2
     0.150919     0.201895  3
     0.023793     0.202482  4
     0.549281     0.220190  5
     0.138204     0.226560  6
     0.067753     0.236170  7
     0.116345     0.242357  8
     0.106294     0.248866  9
     0.105627     0.251830 10
     0.082716     0.257522 11
     0.004629     0.258004 12
     0.015024     0.262050 13
     0.053328     0.263222 14
     0.053310     0.267555 15
     0.027467     0.275876 16
     0.658847     0.404124 17
 
                       Excitation           Energy                Norm of
 Iteration 18         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.404124290         0.0000135             0.2357990
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13562.313                   Wall time [min]:  2115.879
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.437037     0.111470  1
     0.010272     0.164510  2
     0.151132     0.201895  3
     0.020170     0.202476  4
     0.314440     0.213390  5
     0.462608     0.224508  6
     0.094717     0.227853  7
     0.043918     0.236358  8
     0.115459     0.242358  9
     0.110766     0.249118 10
     0.144979     0.252257 11
     0.023913     0.257988 12
     0.002538     0.259819 13
     0.012533     0.262047 14
     0.003148     0.265098 15
     0.001535     0.274444 16
     0.029097     0.278435 17
     0.658343     0.404237 18
 
                       Excitation           Energy                Norm of
 Iteration 19         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.404237277         0.0001130             0.2358867
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13593.430                   Wall time [min]:  2121.009
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.418915     0.107963  1
     0.006289     0.164534  2
     0.130058     0.201765  3
     0.030154     0.202474  4
     0.081796     0.210836  5
     0.589336     0.219606  6
     0.073101     0.227025  7
     0.068100     0.235822  8
     0.112067     0.241863  9
     0.116844     0.248896 10
     0.100323     0.251370 11
     0.013521     0.257911 12
     0.030792     0.259048 13
     0.007930     0.261960 14
     0.007704     0.264412 15
     0.001043     0.268094 16
     0.013141     0.275152 17
     0.012002     0.279646 18
     0.650527     0.407423 19
 
                       Excitation           Energy                Norm of
 Iteration 20         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.407422536         0.0031853             0.2376144
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13624.262                   Wall time [min]:  2126.084
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.418429     0.107874  1
     0.006421     0.164532  2
     0.129053     0.201764  3
     0.031107     0.202468  4
     0.081616     0.210836  5
     0.590543     0.219571  6
     0.072060     0.227013  7
     0.067986     0.235823  8
     0.113599     0.241788  9
     0.120227     0.248815 10
     0.089780     0.251148 11
     0.009139     0.257783 12
     0.026046     0.258977 13
     0.006521     0.261951 14
     0.008146     0.264406 15
     0.003336     0.268047 16
     0.010894     0.275112 17
     0.015409     0.279475 18
     0.010794     0.283667 19
     0.650471     0.407471 20
 
                       Excitation           Energy                Norm of
 Iteration 21         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.407471289         0.0000488             0.2376445
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13655.310                   Wall time [min]:  2131.126
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.417385     0.107660  1
     0.005646     0.164529  2
     0.126165     0.201738  3
     0.034776     0.202459  4
     0.075819     0.210769  5
     0.592407     0.219525  6
     0.072635     0.227011  7
     0.052038     0.235139  8
     0.120703     0.240637  9
     0.122330     0.248785 10
     0.088596     0.251124 11
     0.023902     0.254097 12
     0.006335     0.257769 13
     0.009470     0.261152 14
     0.021122     0.264358 15
     0.027865     0.265528 16
     0.006409     0.268194 17
     0.018373     0.275534 18
     0.010375     0.279676 19
     0.007268     0.291288 20
     0.649908     0.407676 21
 
                       Excitation           Energy                Norm of
 Iteration 22         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.407676243         0.0002050             0.2378369
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13686.130                   Wall time [min]:  2136.166
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.416809     0.107562  1
     0.005509     0.164529  2
     0.125368     0.201739  3
     0.035329     0.202456  4
     0.072924     0.210750  5
     0.594627     0.219469  6
     0.069756     0.226937  7
     0.052508     0.235125  8
     0.121447     0.240505  9
     0.118808     0.248384 10
     0.079498     0.251077 11
     0.024992     0.252541 12
     0.003262     0.257614 13
     0.018444     0.260992 14
     0.035655     0.264372 15
     0.009962     0.264372 16
     0.006374     0.268192 17
     0.020014     0.275392 18
     0.010260     0.279675 19
     0.003049     0.291259 20
     0.013238     0.291545 21
     0.649914     0.407698 22
 
                       Excitation           Energy                Norm of
 Iteration 23         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.407697518         0.0000213             0.2378689
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13717.140                   Wall time [min]:  2141.268
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.410628     0.106343  1
     0.008075     0.164489  2
     0.123109     0.201741  3
     0.037347     0.202449  4
     0.087933     0.210695  5
     0.600792     0.218840  6
     0.075873     0.226911  7
     0.052365     0.235080  8
     0.123036     0.240283  9
     0.121080     0.248063 10
     0.034581     0.250376 11
     0.052346     0.251466 12
     0.003185     0.257613 13
     0.015361     0.260864 14
     0.030835     0.264202 15
     0.003968     0.264202 16
     0.006384     0.268192 17
     0.017993     0.275246 18
     0.010616     0.279649 19
     0.009831     0.284578 20
     0.007571     0.291404 21
     0.002177     0.292735 22
     0.647724     0.408755 23
 
                       Excitation           Energy                Norm of
 Iteration 24         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.408755449         0.0010579             0.2381501
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13748.314                   Wall time [min]:  2146.582
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.399289     0.104041  1
     0.011393     0.164444  2
     0.108482     0.201727  3
     0.044143     0.202432  4
     0.106310     0.210653  5
     0.616549     0.218034  6
     0.065320     0.226863  7
     0.050124     0.234847  8
     0.128805     0.240131  9
     0.104912     0.246193 10
     0.036266     0.249849 11
     0.035718     0.250439 12
     0.008139     0.257574 13
     0.023136     0.260675 14
     0.031864     0.263937 15
     0.004927     0.263937 16
     0.007630     0.268096 17
     0.020375     0.275131 18
     0.007133     0.279559 19
     0.035917     0.283209 20
     0.028301     0.284834 21
     0.008332     0.291406 22
     0.013938     0.293056 23
     0.641672     0.411320 24
 
                       Excitation           Energy                Norm of
 Iteration 25         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.411319635         0.0025642             0.2386241
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13779.494                   Wall time [min]:  2151.755
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.399063     0.103976  1
     0.011145     0.164430  2
     0.108448     0.201718  3
     0.044554     0.202432  4
     0.106359     0.210634  5
     0.616001     0.218030  6
     0.065831     0.226859  7
     0.045401     0.234615  8
     0.130904     0.240088  9
     0.104342     0.246177 10
     0.036992     0.249829 11
     0.036226     0.250439 12
     0.007747     0.257551 13
     0.022639     0.260582 14
     0.032150     0.263862 15
     0.003591     0.263862 16
     0.008615     0.268059 17
     0.016924     0.275061 18
     0.013906     0.278255 19
     0.007343     0.280118 20
     0.014733     0.284114 21
     0.062584     0.287521 22
     0.002338     0.291449 23
     0.003680     0.293271 24
     0.640958     0.411510 25
 
                       Excitation           Energy                Norm of
 Iteration 26         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.411510463         0.0001908             0.2386800
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13811.092                   Wall time [min]:  2157.483
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.395826     0.103481  1
     0.018923     0.164211  2
     0.100986     0.201734  3
     0.046576     0.202425  4
     0.156661     0.210452  5
     0.602809     0.216252  6
     0.042985     0.226821  7
     0.061386     0.234281  8
     0.115545     0.239150  9
     0.002726     0.243520 10
     0.027572     0.248927 11
     0.017446     0.250071 12
     0.014732     0.257411 13
     0.027185     0.260232 14
     0.089435     0.262248 15
     0.045490     0.263018 16
     0.033480     0.266657 17
     0.037325     0.270819 18
     0.039897     0.276198 19
     0.006123     0.279727 20
     0.014225     0.280256 21
     0.039553     0.286382 22
     0.066580     0.291222 23
     0.001702     0.291449 24
     0.036312     0.294238 25
     0.641176     0.411515 26
 
                       Excitation           Energy                Norm of
 Iteration 27         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.411515145         0.0000047             0.2387006
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13842.399                   Wall time [min]:  2162.534
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.389177     0.102395  1
     0.027332     0.164035  2
     0.061897     0.201762  3
     0.063377     0.202365  4
     0.325608     0.209598  5
     0.496554     0.213497  6
     0.034619     0.226823  7
     0.117980     0.233539  8
     0.044674     0.237927  9
     0.090519     0.241781 10
     0.063751     0.248520 11
     0.022089     0.250053 12
     0.105632     0.256092 13
     0.095764     0.258710 14
     0.033534     0.260573 15
     0.017625     0.263273 16
     0.002888     0.265049 17
     0.009887     0.269111 18
     0.028865     0.275982 19
     0.014594     0.279335 20
     0.026184     0.280143 21
     0.043171     0.283571 22
     0.031637     0.286441 23
     0.027432     0.291417 24
     0.035772     0.292430 25
     0.053863     0.295760 26
     0.641393     0.411690 27
 
                       Excitation           Energy                Norm of
 Iteration 28         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.411690076         0.0001749             0.2388284
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13873.610                   Wall time [min]:  2167.642
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.389044     0.102263  1
     0.027739     0.163987  2
     0.052141     0.201784  3
     0.066045     0.202342  4
     0.370659     0.209159  5
     0.427623     0.212919  6
     0.014570     0.226779  7
     0.154779     0.233274  8
     0.014393     0.237177  9
     0.121173     0.241281 10
     0.088189     0.248254 11
     0.028551     0.250011 12
     0.152282     0.254775 13
     0.079696     0.258238 14
     0.018789     0.260414 15
     0.016310     0.263247 16
     0.003734     0.265014 17
     0.017205     0.268372 18
     0.014523     0.275845 19
     0.053171     0.277257 20
     0.041303     0.280037 21
     0.063311     0.281018 22
     0.007737     0.284470 23
     0.007099     0.287599 24
     0.016049     0.291499 25
     0.026461     0.292556 26
     0.040957     0.296368 27
     0.638703     0.412549 28
 
                       Excitation           Energy                Norm of
 Iteration 29         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.412549053         0.0008590             0.2389479
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13904.675                   Wall time [min]:  2172.729
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.378547     0.100168  1
     0.031457     0.163929  2
     0.028252     0.201807  3
     0.069866     0.202335  4
     0.451114     0.208387  5
     0.352365     0.212263  6
     0.011205     0.226775  7
     0.164422     0.232903  8
     0.007768     0.236883  9
     0.120676     0.241282 10
     0.088222     0.248254 11
     0.029097     0.250011 12
     0.151565     0.254599 13
     0.080114     0.258232 14
     0.019411     0.260377 15
     0.017023     0.263070 16
     0.003172     0.264949 17
     0.016120     0.268311 18
     0.022599     0.275144 19
     0.064162     0.276814 20
     0.028217     0.279126 21
     0.054495     0.280965 22
     0.005966     0.284439 23
     0.006807     0.287593 24
     0.034884     0.290490 25
     0.011307     0.291844 26
     0.005175     0.293559 27
     0.017940     0.299816 28
     0.635926     0.413989 29
 
                       Excitation           Energy                Norm of
 Iteration 30         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.413988721         0.0014397             0.2396637
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13935.799                   Wall time [min]:  2177.852
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.370210     0.098554  1
     0.040934     0.163705  2
     0.061043     0.201869  3
     0.101954     0.202229  4
     0.506737     0.206775  5
     0.246620     0.211720  6
     0.008022     0.226780  7
     0.184600     0.231967  8
     0.005393     0.236704  9
     0.120263     0.241286 10
     0.081386     0.248157 11
     0.018455     0.249994 12
     0.155362     0.253047 13
     0.076845     0.258218 14
     0.001290     0.260231 15
     0.018793     0.263033 16
     0.009341     0.264600 17
     0.004245     0.267888 18
     0.011711     0.271251 19
     0.037358     0.276288 20
     0.020044     0.279064 21
     0.009819     0.280077 22
     0.063233     0.282094 23
     0.027982     0.286883 24
     0.007126     0.288030 25
     0.038220     0.290954 26
     0.023847     0.292048 27
     0.018950     0.294019 28
     0.023582     0.300192 29
     0.635704     0.414449 30
 
                       Excitation           Energy                Norm of
 Iteration 31         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.414449199         0.0004605             0.2399650
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13967.118                   Wall time [min]:  2182.990
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.368248     0.098186  1
     0.041342     0.163699  2
     0.065468     0.201875  3
     0.103496     0.202224  4
     0.511701     0.206704  5
     0.241048     0.211637  6
     0.008469     0.226775  7
     0.181471     0.231891  8
     0.008072     0.236702  9
     0.134139     0.240938 10
     0.087169     0.248154 11
     0.091201     0.249543 12
     0.103194     0.250622 13
     0.059188     0.258100 14
     0.003706     0.260232 15
     0.030764     0.262937 16
     0.032201     0.264166 17
     0.022714     0.266635 18
     0.007499     0.270786 19
     0.037544     0.276287 20
     0.022945     0.278778 21
     0.032181     0.279116 22
     0.066518     0.281911 23
     0.030730     0.286807 24
     0.000327     0.287291 25
     0.037200     0.290917 26
     0.024543     0.291886 27
     0.019146     0.294017 28
     0.014332     0.296374 29
     0.022935     0.300202 30
     0.635708     0.414545 31
 
                       Excitation           Energy                Norm of
 Iteration 32         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.414545391         0.0000962             0.2400841
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 13997.925                   Wall time [min]:  2188.046
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.365294     0.097601  1
     0.043843     0.163635  2
     0.095673     0.201861  3
     0.119398     0.202164  4
     0.516386     0.206486  5
     0.233803     0.211601  6
     0.008531     0.226755  7
     0.182189     0.231888  8
     0.002223     0.236629  9
     0.138033     0.240549 10
     0.094101     0.247945 11
     0.093089     0.249495 12
     0.075912     0.250351 13
     0.042281     0.257473 14
     0.022136     0.259481 15
     0.001920     0.261713 16
     0.003916     0.263966 17
     0.018492     0.263966 18
     0.022494     0.266523 19
     0.037487     0.274463 20
     0.033353     0.278680 21
     0.023435     0.278969 22
     0.001953     0.279950 23
     0.058557     0.286422 24
     0.001243     0.287021 25
     0.025570     0.287871 26
     0.038987     0.290942 27
     0.022237     0.291898 28
     0.019655     0.294068 29
     0.022060     0.298173 30
     0.029686     0.300392 31
     0.635528     0.414812 32
 
                       Excitation           Energy                Norm of
 Iteration 33         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.414811918         0.0002665             0.2402879
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 14028.804                   Wall time [min]:  2193.080
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.361968     0.097112  1
     0.044493     0.163632  2
     0.002975     0.201973  3
     0.139647     0.201973  4
     0.498547     0.205765  5
     0.214368     0.211545  6
     0.007867     0.226652  7
     0.195566     0.231638  8
     0.001361     0.236625  9
     0.138890     0.240517 10
     0.080753     0.247641 11
     0.092466     0.249514 12
     0.066505     0.250012 13
     0.036636     0.254281 14
     0.057241     0.257890 15
     0.000140     0.260390 16
     0.026218     0.263018 17
     0.035602     0.264258 18
     0.024831     0.266599 19
     0.037714     0.274442 20
     0.019559     0.278258 21
     0.018154     0.278686 22
     0.000028     0.279935 23
     0.060265     0.285794 24
     0.013641     0.286930 25
     0.010677     0.287582 26
     0.042917     0.290885 27
     0.021248     0.291806 28
     0.018561     0.293997 29
     0.010755     0.297897 30
     0.031118     0.299004 31
     0.018134     0.301866 32
     0.635557     0.414825 33
 
                       Excitation           Energy                Norm of
 Iteration 34         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.414824532         0.0000126             0.2402903
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 14060.014                   Wall time [min]:  2198.143
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.359001     0.096657  1
     0.042786     0.163606  2
     0.004245     0.201962  3
     0.138778     0.201962  4
     0.498356     0.205757  5
     0.214385     0.211545  6
     0.010300     0.226620  7
     0.197605     0.231593  8
     0.001363     0.236621  9
     0.137771     0.240505 10
     0.028999     0.247091 11
     0.121025     0.249070 12
     0.066503     0.250012 13
     0.027549     0.253243 14
     0.056017     0.257867 15
     0.002980     0.260340 16
     0.030228     0.263094 17
     0.036065     0.264724 18
     0.029012     0.266391 19
     0.019415     0.273155 20
     0.039884     0.274739 21
     0.021601     0.278253 22
     0.005354     0.279810 23
     0.013868     0.282000 24
     0.060156     0.285808 25
     0.013402     0.286933 26
     0.011588     0.287589 27
     0.032155     0.291185 28
     0.036653     0.292308 29
     0.032881     0.294341 30
     0.027730     0.298169 31
     0.017011     0.301048 32
     0.029508     0.304963 33
     0.634508     0.415461 34
 
                       Excitation           Energy                Norm of
 Iteration 35         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.415461295         0.0006368             0.2403094
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 14091.452                   Wall time [min]:  2203.481
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.358949     0.096653  1
     0.042782     0.163601  2
     0.004587     0.201958  3
     0.138463     0.201958  4
     0.496676     0.205738  5
     0.215265     0.211538  6
     0.010414     0.226618  7
     0.195139     0.231505  8
     0.001130     0.236604  9
     0.139605     0.240459 10
     0.023988     0.246728 11
     0.117065     0.249111 12
     0.069440     0.249979 13
     0.026089     0.253297 14
     0.050055     0.257167 15
     0.026813     0.259807 16
     0.004445     0.261412 17
     0.020619     0.263335 18
     0.009877     0.263335 19
     0.013796     0.266926 20
     0.039527     0.274769 21
     0.000141     0.278371 22
     0.019732     0.278371 23
     0.011758     0.280539 24
     0.071009     0.284508 25
     0.017379     0.286498 26
     0.013260     0.286947 27
     0.017700     0.289921 28
     0.019432     0.291332 29
     0.032144     0.292789 30
     0.037574     0.294495 31
     0.027067     0.298690 32
     0.015399     0.301244 33
     0.034579     0.305773 34
     0.634238     0.415589 35
 
                       Excitation           Energy                Norm of
 Iteration 36         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.415588845         0.0001276             0.2402957
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 14122.702                   Wall time [min]:  2208.564
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.357994     0.096503  1
     0.043525     0.163582  2
     0.002670     0.201928  3
     0.152742     0.201928  4
     0.489730     0.205544  5
     0.204008     0.211443  6
     0.028354     0.226096  7
     0.192471     0.231137  8
     0.012919     0.236532  9
     0.153798     0.239813 10
     0.030195     0.242572 11
     0.119604     0.249112 12
     0.053877     0.249677 13
     0.072626     0.252516 14
     0.050453     0.257162 15
     0.007841     0.260080 16
     0.020973     0.260080 17
     0.008669     0.262690 18
     0.012360     0.262690 19
     0.052599     0.265068 20
     0.001984     0.266953 21
     0.038974     0.274702 22
     0.022871     0.278239 23
     0.009378     0.278640 24
     0.014284     0.281888 25
     0.071247     0.284501 26
     0.017659     0.286651 27
     0.012545     0.286946 28
     0.026137     0.290192 29
     0.008361     0.291490 30
     0.007932     0.293595 31
     0.064029     0.296824 32
     0.002943     0.299350 33
     0.009765     0.301314 34
     0.031772     0.305833 35
     0.634264     0.415589 36
 
                       Excitation           Energy                Norm of
 Iteration 37         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.415589095         0.0000002             0.2403020
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 14154.153                   Wall time [min]:  2213.655
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.357757     0.096491  1
     0.043130     0.163576  2
     0.004599     0.201911  3
     0.156403     0.201911  4
     0.482077     0.205421  5
     0.193355     0.211395  6
     0.029227     0.226091  7
     0.137605     0.229636  8
     0.134171     0.232156  9
     0.005959     0.236626 10
     0.141300     0.240631 11
     0.034079     0.244546 12
     0.127780     0.249136 13
     0.080629     0.249946 14
     0.034987     0.253371 15
     0.051909     0.257191 16
     0.018096     0.260046 17
     0.008301     0.261372 18
     0.022959     0.262595 19
     0.009214     0.262595 20
     0.024741     0.266894 21
     0.013320     0.270970 22
     0.035447     0.274493 23
     0.024727     0.278131 24
     0.005955     0.279305 25
     0.020438     0.281938 26
     0.064456     0.285735 27
     0.012769     0.286948 28
     0.010597     0.289241 29
     0.039957     0.290726 30
     0.012612     0.291775 31
     0.017719     0.293760 32
     0.060471     0.296955 33
     0.006104     0.299643 34
     0.007298     0.301785 35
     0.034406     0.306336 36
     0.634263     0.415587 37
 
                       Excitation           Energy                Norm of
 Iteration 38         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.415587226        -0.0000019             0.2402996
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 14185.554                   Wall time [min]:  2218.767
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.348487     0.094936  1
     0.047474     0.163509  2
     0.257029     0.201293  3
     0.260016     0.201293  4
     0.117888     0.202881  5
     0.118648     0.211215  6
     0.221838     0.222261  7
     0.016293     0.226129  8
     0.172437     0.231332  9
     0.000083     0.236624 10
     0.153666     0.239411 11
     0.036695     0.242517 12
     0.140317     0.248521 13
     0.072904     0.249925 14
     0.031078     0.251210 15
     0.034277     0.253958 16
     0.061238     0.258572 17
     0.018401     0.260467 18
     0.027088     0.261725 19
     0.001752     0.262822 20
     0.024682     0.266876 21
     0.011514     0.270974 22
     0.038764     0.274024 23
     0.023312     0.277773 24
     0.012842     0.278621 25
     0.014786     0.280177 26
     0.025095     0.282576 27
     0.054435     0.286272 28
     0.039169     0.287231 29
     0.016433     0.289765 30
     0.016872     0.291305 31
     0.010007     0.293021 32
     0.025547     0.294177 33
     0.059686     0.296978 34
     0.005514     0.299664 35
     0.004246     0.302233 36
     0.035424     0.306973 37
     0.634315     0.415740 38
 
                       Excitation           Energy                Norm of
 Iteration 39         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.415739631         0.0001524             0.2404630
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 14216.792                   Wall time [min]:  2223.834
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.348001     0.094717  1
     0.047251     0.163452  2
     0.200799     0.201056  3
     0.306527     0.201056  4
     0.095188     0.202835  5
     0.108846     0.211187  6
     0.251010     0.222002  7
     0.035622     0.225043  8
     0.179798     0.230832  9
     0.008543     0.236507 10
     0.004075     0.236507 11
     0.158955     0.240281 12
     0.101484     0.246008 13
     0.007793     0.249655 14
     0.062965     0.250770 15
     0.029195     0.253997 16
     0.064746     0.258406 17
     0.005845     0.260085 18
     0.022234     0.261642 19
     0.007858     0.263129 20
     0.019888     0.266799 21
     0.006761     0.270913 22
     0.016259     0.273910 23
     0.060271     0.274597 24
     0.019010     0.278078 25
     0.009639     0.280072 26
     0.033899     0.280729 27
     0.019164     0.282698 28
     0.046242     0.286563 29
     0.070902     0.287643 30
     0.017951     0.289772 31
     0.001325     0.291548 32
     0.011021     0.293363 33
     0.017625     0.294312 34
     0.058607     0.296990 35
     0.003337     0.299706 36
     0.023512     0.305440 37
     0.030761     0.306977 38
     0.631651     0.416685 39
 
                       Excitation           Energy                Norm of
 Iteration 40         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.416685213         0.0009456             0.2406833
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 14247.983                   Wall time [min]:  2228.955
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.346252     0.094347  1
     0.043709     0.163450  2
     0.103775     0.181631  3
     0.113486     0.201632  4
     0.247858     0.201632  5
     0.163226     0.203049  6
     0.149677     0.211375  7
     0.082147     0.224883  8
     0.236496     0.230502  9
     0.097412     0.235955 10
     0.040656     0.236716 11
     0.189717     0.239632 12
     0.086866     0.244871 13
     0.008461     0.248799 14
     0.047862     0.250244 15
     0.036668     0.253980 16
     0.064221     0.258404 17
     0.004960     0.260000 18
     0.019795     0.261763 19
     0.005245     0.263123 20
     0.004173     0.263123 21
     0.035461     0.267387 22
     0.010999     0.270944 23
     0.039730     0.274000 24
     0.022569     0.277836 25
     0.012935     0.278396 26
     0.013572     0.280148 27
     0.012792     0.282660 28
     0.026799     0.285801 29
     0.045567     0.286546 30
     0.067706     0.288092 31
     0.009517     0.289912 32
     0.004596     0.291687 33
     0.023302     0.293858 34
     0.005144     0.294936 35
     0.058259     0.297330 36
     0.002657     0.299709 37
     0.025415     0.305662 38
     0.029783     0.307212 39
     0.631087     0.416934 40
 
                       Excitation           Energy                Norm of
 Iteration 41         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.416934424         0.0002492             0.2408760
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 14279.224                   Wall time [min]:  2234.045
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.337152     0.092149  1
     0.042115     0.163454  2
     0.020870     0.174857  3
     0.354947     0.201249  4
     0.018816     0.201249  5
     0.159400     0.203039  6
     0.143989     0.210964  7
     0.029404     0.220174  8
     0.070513     0.226367  9
     0.285663     0.231097 10
     0.056921     0.236453 11
     0.191995     0.239090 12
     0.007685     0.242536 13
     0.019805     0.248636 14
     0.032260     0.250000 15
     0.062807     0.253880 16
     0.083266     0.258360 17
     0.026920     0.259596 18
     0.021737     0.261726 19
     0.007492     0.262032 20
     0.003266     0.262985 21
     0.032601     0.266205 22
     0.015085     0.270908 23
     0.027740     0.273943 24
     0.031668     0.276722 25
     0.015211     0.278340 26
     0.007716     0.279119 27
     0.005083     0.280653 28
     0.017795     0.284791 29
     0.019389     0.285861 30
     0.041914     0.286764 31
     0.072963     0.288142 32
     0.005582     0.289952 33
     0.009581     0.291828 34
     0.029616     0.293969 35
     0.003384     0.294935 36
     0.055588     0.297399 37
     0.001729     0.299860 38
     0.032517     0.306581 39
     0.027062     0.307206 40
     0.628044     0.418526 41
 
                       Excitation           Energy                Norm of
 Iteration 42         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.418526276         0.0015919             0.2422653
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 14310.339                   Wall time [min]:  2239.158
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.335807     0.091648  1
     0.041856     0.163454  2
     0.021176     0.174821  3
     0.360593     0.201165  4
     0.000126     0.201165  5
     0.133147     0.202957  6
     0.148674     0.210952  7
     0.018023     0.220062  8
     0.078227     0.226309  9
     0.289705     0.231092 10
     0.082529     0.236072 11
     0.202325     0.239025 12
     0.004954     0.242503 13
     0.043630     0.248215 14
     0.041183     0.249797 15
     0.079532     0.253271 16
     0.096742     0.258073 17
     0.019697     0.259321 18
     0.017551     0.261767 19
     0.010041     0.261894 20
     0.002869     0.262986 21
     0.049281     0.265420 22
     0.021845     0.270776 23
     0.007747     0.271408 24
     0.015312     0.274402 25
     0.046496     0.277481 26
     0.004722     0.278378 27
     0.027220     0.279249 28
     0.051833     0.281827 29
     0.018857     0.285093 30
     0.043350     0.285966 31
     0.000514     0.287067 32
     0.018407     0.289708 33
     0.026450     0.291619 34
     0.016471     0.292478 35
     0.030254     0.294023 36
     0.041351     0.296705 37
     0.024863     0.298524 38
     0.000182     0.300533 39
     0.018485     0.307221 40
     0.024654     0.307221 41
     0.625493     0.419562 42
 
                       Excitation           Energy                Norm of
 Iteration 43         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.419562241         0.0010360             0.2428680
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 14341.564                   Wall time [min]:  2244.253
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.335610     0.091630  1
     0.042652     0.163437  2
     0.016259     0.174705  3
     0.000000     0.200625  4
     0.445033     0.200625  5
     0.020542     0.202506  6
     0.161312     0.210899  7
     0.027104     0.219209  8
     0.100742     0.226172  9
     0.314091     0.231004 10
     0.110507     0.233265 11
     0.207415     0.238886 12
     0.014267     0.242253 13
     0.043092     0.248087 14
     0.041930     0.249784 15
     0.082278     0.253269 16
     0.099600     0.257441 17
     0.018626     0.259321 18
     0.021714     0.261560 19
     0.004822     0.261958 20
     0.003813     0.262987 21
     0.044338     0.265238 22
     0.036450     0.269876 23
     0.011529     0.271483 24
     0.027112     0.274203 25
     0.048894     0.277265 26
     0.002787     0.278274 27
     0.021341     0.279117 28
     0.052887     0.281620 29
     0.021744     0.284907 30
     0.043483     0.285957 31
     0.000790     0.287021 32
     0.016968     0.289597 33
     0.002269     0.290797 34
     0.023156     0.291797 35
     0.044751     0.293465 36
     0.011041     0.294814 37
     0.033808     0.297161 38
     0.023679     0.298703 39
     0.003293     0.300648 40
     0.041568     0.307187 41
     0.005790     0.308838 42
     0.625075     0.419695 43
 
                       Excitation           Energy                Norm of
 Iteration 44         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.419694838         0.0001326             0.2429696
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 14372.811                   Wall time [min]:  2249.348
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.335415     0.091614  1
     0.043272     0.163424  2
     0.011768     0.174594  3
     0.523741     0.198828  4
     0.313855     0.201136  5
     0.013798     0.202362  6
     0.162993     0.210897  7
     0.039430     0.219176  8
     0.134084     0.226022  9
     0.202979     0.230230 10
     0.090704     0.231158 11
     0.208783     0.238821 12
     0.016920     0.242163 13
     0.046441     0.247968 14
     0.042390     0.249769 15
     0.088437     0.253056 16
     0.090241     0.256545 17
     0.025295     0.259286 18
     0.021616     0.261557 19
     0.009357     0.261906 20
     0.006942     0.263010 21
     0.041435     0.265234 22
     0.033319     0.268624 23
     0.000560     0.271207 24
     0.026137     0.274198 25
     0.056222     0.277174 26
     0.002654     0.278275 27
     0.021478     0.278992 28
     0.045633     0.281378 29
     0.038817     0.284081 30
     0.022062     0.285537 31
     0.032337     0.286114 32
     0.002583     0.287736 33
     0.015812     0.290042 34
     0.024771     0.291742 35
     0.042306     0.293334 36
     0.008121     0.294291 37
     0.039055     0.296979 38
     0.022137     0.298646 39
     0.006924     0.300165 40
     0.003773     0.304454 41
     0.040912     0.307189 42
     0.004986     0.309035 43
     0.624906     0.419750 44
 
                       Excitation           Energy                Norm of
 Iteration 45         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.419750028         0.0000552             0.2430161
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 14404.100                   Wall time [min]:  2254.462
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.335402     0.091614  1
     0.043321     0.163424  2
     0.011039     0.174561  3
     0.523051     0.198680  4
     0.308997     0.201150  5
     0.017170     0.202337  6
     0.163586     0.210895  7
     0.046187     0.218992  8
     0.135487     0.226022  9
     0.188299     0.229842 10
     0.145344     0.231119 11
     0.207837     0.238732 12
     0.013197     0.242031 13
     0.039411     0.247876 14
     0.051683     0.249408 15
     0.067648     0.252251 16
     0.099021     0.256411 17
     0.027286     0.259257 18
     0.035107     0.261198 19
     0.007525     0.262000 20
     0.011283     0.263045 21
     0.047174     0.264828 22
     0.037478     0.267852 23
     0.000614     0.271195 24
     0.025867     0.274205 25
     0.052338     0.276395 26
     0.009310     0.278201 27
     0.016940     0.278954 28
     0.031683     0.281047 29
     0.043805     0.283961 30
     0.014026     0.284647 31
     0.042810     0.286026 32
     0.001878     0.286537 33
     0.015158     0.289882 34
     0.024477     0.291730 35
     0.038994     0.293248 36
     0.013262     0.294207 37
     0.037752     0.296949 38
     0.015596     0.298480 39
     0.002728     0.299978 40
     0.025308     0.302540 41
     0.002121     0.304473 42
     0.039754     0.307233 43
     0.005807     0.309350 44
     0.624903     0.419754 45
 
                       Excitation           Energy                Norm of
 Iteration 46         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.419754241         0.0000042             0.2430272
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 14435.409                   Wall time [min]:  2259.581
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.329442     0.090341  1
     0.042234     0.163434  2
     0.010306     0.174560  3
     0.532787     0.198186  4
     0.312963     0.201126  5
     0.024003     0.202322  6
     0.167854     0.210540  7
     0.049777     0.218163  8
     0.137979     0.225804  9
     0.158988     0.229769 10
     0.195254     0.230702 11
     0.190017     0.237281 12
     0.054879     0.241584 13
     0.037434     0.247868 14
     0.045784     0.249399 15
     0.086828     0.251793 16
     0.099102     0.256413 17
     0.022912     0.258731 18
     0.026649     0.259766 19
     0.023399     0.261602 20
     0.002120     0.262234 21
     0.007847     0.264173 22
     0.019070     0.266639 23
     0.016925     0.270604 24
     0.007961     0.271479 25
     0.034810     0.275196 26
     0.023026     0.277488 27
     0.007522     0.278757 28
     0.044715     0.279500 29
     0.022757     0.281661 30
     0.018786     0.284609 31
     0.044865     0.285727 32
     0.048577     0.285953 33
     0.034755     0.287673 34
     0.003493     0.290103 35
     0.026008     0.291732 36
     0.036638     0.293594 37
     0.003184     0.295424 38
     0.041830     0.297204 39
     0.000269     0.299873 40
     0.016389     0.301757 41
     0.012135     0.304352 42
     0.028635     0.305185 43
     0.030300     0.307610 44
     0.006732     0.309834 45
     0.625045     0.419899 46
 
                       Excitation           Energy                Norm of
 Iteration 47         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.419898750         0.0001445             0.2432271
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 14466.900                   Wall time [min]:  2264.670
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.328689     0.090124  1
     0.042089     0.163426  2
     0.010258     0.174551  3
     0.530172     0.198052  4
     0.300991     0.201113  5
     0.017563     0.202319  6
     0.156489     0.210387  7
     0.017094     0.217668  8
     0.158743     0.225707  9
     0.214229     0.229616 10
     0.190688     0.230674 11
     0.193957     0.237347 12
     0.091918     0.240796 13
     0.096334     0.245529 14
     0.021356     0.248581 15
     0.030218     0.249890 16
     0.001827     0.253917 17
     0.074687     0.257217 18
     0.028628     0.258956 19
     0.026230     0.261475 20
     0.015489     0.261893 21
     0.011152     0.262030 22
     0.023004     0.266640 23
     0.016835     0.270406 24
     0.009937     0.271510 25
     0.049020     0.274636 26
     0.009636     0.276585 27
     0.010069     0.278640 28
     0.033856     0.279311 29
     0.022254     0.280551 30
     0.042704     0.282891 31
     0.005806     0.284907 32
     0.028438     0.285704 33
     0.036350     0.286123 34
     0.017777     0.289575 35
     0.004548     0.290860 36
     0.039879     0.293057 37
     0.023595     0.293917 38
     0.027341     0.296307 39
     0.025958     0.298444 40
     0.001738     0.299949 41
     0.020911     0.302082 42
     0.005572     0.304423 43
     0.041087     0.307211 44
     0.002114     0.308638 45
     0.009041     0.310735 46
     0.624291     0.420310 47
 
                       Excitation           Energy                Norm of
 Iteration 48         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.420309826         0.0004111             0.2434647
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 14498.204                   Wall time [min]:  2269.764
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.328770     0.090010  1
     0.042767     0.163404  2
     0.012162     0.174517  3
     0.521458     0.197270  4
     0.270399     0.201141  5
     0.001066     0.202300  6
     0.105600     0.209594  7
     0.081741     0.215600  8
     0.180403     0.225652  9
     0.258841     0.229501 10
     0.188765     0.230656 11
     0.146649     0.236599 12
     0.202853     0.238509 13
     0.075479     0.243232 14
     0.002190     0.248204 15
     0.016129     0.249879 16
     0.003647     0.253863 17
     0.074373     0.257213 18
     0.042121     0.258587 19
     0.034180     0.261164 20
     0.018162     0.261715 21
     0.003388     0.261882 22
     0.025750     0.266603 23
     0.028422     0.270178 24
     0.000583     0.271547 25
     0.059276     0.273108 26
     0.014946     0.276820 27
     0.000258     0.277671 28
     0.034087     0.279317 29
     0.030099     0.280229 30
     0.006086     0.281390 31
     0.045380     0.282913 32
     0.024975     0.285228 33
     0.021145     0.285689 34
     0.021172     0.286404 35
     0.012592     0.289671 36
     0.012162     0.290992 37
     0.035112     0.293646 38
     0.009880     0.294409 39
     0.033433     0.296361 40
     0.001497     0.299858 41
     0.018311     0.301910 42
     0.001847     0.303094 43
     0.001516     0.304786 44
     0.038511     0.307538 45
     0.004071     0.309488 46
     0.009544     0.310829 47
     0.622506     0.420887 48
 
                       Excitation           Energy                Norm of
 Iteration 49         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.420887405         0.0005776             0.2436409
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 14529.355                   Wall time [min]:  2274.845
 
 Calculate sigma vector for root  5
 
 Overlap with the target guess and the eigenvalue:
     0.328532     0.089916  1
     0.042757     0.163404  2
     0.012095     0.174517  3
     0.511156     0.196880  4
     0.254902     0.201143  5
     0.002958     0.202304  6
     0.062901     0.209164  7
     0.051518     0.215569  8
     0.354956     0.224822  9
     0.121584     0.226276 10
     0.164059     0.230611 11
     0.090537     0.232273 12
     0.091875     0.236434 13
     0.100361     0.241674 14
     0.141136     0.244383 15
     0.000336     0.248204 16
     0.023068     0.249962 17
     0.000848     0.253949 18
     0.074304     0.257212 19
     0.044172     0.258781 20
     0.032510     0.261307 21
     0.018223     0.262028 22
     0.001051     0.262028 23
     0.024784     0.266622 24
     0.022967     0.270324 25
     0.000484     0.271554 26
     0.058784     0.273182 27
     0.009213     0.277673 28
     0.011456     0.277673 29
     0.044666     0.279536 30
     0.017203     0.281280 31
     0.033527     0.282165 32
     0.008443     0.285151 33
     0.046556     0.285566 34
     0.036713     0.286055 35
     0.025232     0.288328 36
     0.013438     0.290815 37
     0.002895     0.291393 38
     0.034540     0.293759 39
     0.002329     0.294507 40
     0.036150     0.296905 41
     0.004592     0.299907 42
     0.019970     0.301968 43
     0.008574     0.304323 44
     0.018275     0.305437 45
     0.029589     0.308070 46
     0.010571     0.310158 47
     0.005628     0.312067 48
     0.622536     0.420912 49
 
                       Excitation           Energy                Norm of
 Iteration 50         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  5           0.420912029         0.0000246             0.2437400
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 14560.621                   Wall time [min]:  2279.968
 
 ERROR : Convergence not achieved in                     50  iterations!
 
 The micro iteration of pre-optimization has converged in 49 steps.
 
 
 ============================================================================
 
 The macro iteration of pre-optimization has converged in 50 steps!
 
 Starting DF-LR-CC2 iteration for root  5
 
 Iteration   1
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.875244875        -0.0247390             0.2594652
 ============================================================================
 CPU time [min]: 14592.672                   Wall time [min]:  2285.141
 
 Iteration   2
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.002187496        -0.1269426             0.2028263
 ============================================================================
 CPU time [min]: 14624.068                   Wall time [min]:  2290.211
 
 Iteration   3
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.021535945        -0.0193484             0.1615154
 ============================================================================
 CPU time [min]: 14655.202                   Wall time [min]:  2295.295
 
 Iteration   4
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.092750763        -0.0712148             0.1335304
 ============================================================================
 CPU time [min]: 14686.786                   Wall time [min]:  2300.422
 
 Iteration   5
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.069593596         0.0231572             0.1198786
 ============================================================================
 CPU time [min]: 14718.066                   Wall time [min]:  2305.497
 
 Iteration   6
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.104777303        -0.0351837             0.1091968
 ============================================================================
 CPU time [min]: 14749.591                   Wall time [min]:  2310.627
 
 Iteration   7
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.053076730         0.0517006             0.1447016
 ============================================================================
 CPU time [min]: 14780.993                   Wall time [min]:  2315.815
 
 Iteration   8
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.079607840        -0.0265311             0.1347005
 ============================================================================
 CPU time [min]: 14812.676                   Wall time [min]:  2321.113
 
 Iteration   9
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.088411304        -0.0088035             0.1180656
 ============================================================================
 CPU time [min]: 14843.897                   Wall time [min]:  2326.143
 
 Iteration  10
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.082415723         0.0059956             0.1192566
 ============================================================================
 CPU time [min]: 14875.165                   Wall time [min]:  2331.196
 
 Iteration  11
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.085582005        -0.0031663             0.1173699
 ============================================================================
 CPU time [min]: 14906.447                   Wall time [min]:  2336.281
 
 Iteration  12
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.130544697        -0.0449627             0.0690437
 ============================================================================
 CPU time [min]: 14937.851                   Wall time [min]:  2341.369
 
 Iteration  13
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.111876998         0.0186677             0.0355936
 ============================================================================
 CPU time [min]: 14969.031                   Wall time [min]:  2346.399
 
 Iteration  14
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.120930281        -0.0090533             0.0388475
 ============================================================================
 CPU time [min]: 15000.262                   Wall time [min]:  2351.502
 
 Iteration  15
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.115758781         0.0051715             0.0459814
 ============================================================================
 CPU time [min]: 15031.353                   Wall time [min]:  2356.525
 
 Iteration  16
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.114216250         0.0015425             0.0420204
 ============================================================================
 CPU time [min]: 15062.648                   Wall time [min]:  2361.623
 
 
 Final result in atomic units for root  5:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total LR-CC2 energy:           -7714.114216250288
 CC2 excitation energy:             0.157201656864
 Spin multiplicity:                 1
 
 ============================================================================
 
 Oscillator strength is not implemented for CC2 method!
 Retrieve a J_ai^Q fitted MO integral list...
 Retrieve a J_ij^Q fitted MO integral list in upper triangle form...
 Retrieve a J_ab^Q fitted MO integral list in upper triangle form...
 Unpack the upper triangle lists
 
 Starting DF-CC2 iteration for root  6
 
 Iteration   1
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.226289241        -6.5348343             0.3753777
 ============================================================================
 CPU time [min]: 15078.723                   Wall time [min]:  2364.292
 
 Iteration   2
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.511316362        -0.2850271             0.2318846
 ============================================================================
 CPU time [min]: 15095.052                   Wall time [min]:  2367.477
 
 Iteration   3
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.883773961        -0.3724576             0.1440311
 ============================================================================
 CPU time [min]: 15110.657                   Wall time [min]:  2369.994
 
 Iteration   4
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.167842392        -0.2840684             0.0706906
 ============================================================================
 CPU time [min]: 15126.285                   Wall time [min]:  2372.537
 
 Iteration   5
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.158372945         0.0094694             0.0485938
 ============================================================================
 CPU time [min]: 15141.879                   Wall time [min]:  2375.060
 
 Iteration   6
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.252952587        -0.0945796             0.0310680
 ============================================================================
 CPU time [min]: 15157.503                   Wall time [min]:  2377.577
 
 Iteration   7
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.201269725         0.0516829             0.0309155
 ============================================================================
 CPU time [min]: 15173.024                   Wall time [min]:  2380.082
 
 Iteration   8
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.229029079        -0.0277594             0.0213505
 ============================================================================
 CPU time [min]: 15188.594                   Wall time [min]:  2382.580
 
 Iteration   9
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.242616508        -0.0135874             0.0162141
 ============================================================================
 CPU time [min]: 15204.319                   Wall time [min]:  2385.240
 
 Iteration  10
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.250356538        -0.0077400             0.0135050
 ============================================================================
 CPU time [min]: 15219.933                   Wall time [min]:  2387.755
 
 Iteration  11
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.256210648        -0.0058541             0.0104234
 ============================================================================
 CPU time [min]: 15235.472                   Wall time [min]:  2390.283
 
 Iteration  12
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.263510418        -0.0072998             0.0065478
 ============================================================================
 CPU time [min]: 15250.936                   Wall time [min]:  2392.783
 
 Iteration  13
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268495277        -0.0049849             0.0031606
 ============================================================================
 CPU time [min]: 15266.360                   Wall time [min]:  2395.271
 
 Iteration  14
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270200276        -0.0017050             0.0016324
 ============================================================================
 CPU time [min]: 15281.952                   Wall time [min]:  2397.788
 
 Iteration  15
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270794383        -0.0005941             0.0010935
 ============================================================================
 CPU time [min]: 15297.464                   Wall time [min]:  2400.304
 
 Iteration  16
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270670164         0.0001242             0.0007433
 ============================================================================
 CPU time [min]: 15312.962                   Wall time [min]:  2402.804
 
 Iteration  17
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270793546        -0.0001234             0.0005652
 ============================================================================
 CPU time [min]: 15328.428                   Wall time [min]:  2405.323
 
 Iteration  18
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270745505         0.0000480             0.0004494
 ============================================================================
 CPU time [min]: 15343.918                   Wall time [min]:  2407.847
 
 Iteration  19
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270842201        -0.0000967             0.0004003
 ============================================================================
 CPU time [min]: 15359.418                   Wall time [min]:  2410.348
 
 Iteration  20
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270856176        -0.0000140             0.0003774
 ============================================================================
 CPU time [min]: 15374.882                   Wall time [min]:  2412.833
 
 Iteration  21
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270850016         0.0000062             0.0003024
 ============================================================================
 CPU time [min]: 15390.481                   Wall time [min]:  2415.349
 
 Iteration  22
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270833926         0.0000161             0.0002364
 ============================================================================
 CPU time [min]: 15405.935                   Wall time [min]:  2417.862
 
 Iteration  23
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270851641        -0.0000177             0.0001619
 ============================================================================
 CPU time [min]: 15421.237                   Wall time [min]:  2420.353
 
 Iteration  24
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270843361         0.0000083             0.0001316
 ============================================================================
 CPU time [min]: 15436.890                   Wall time [min]:  2422.880
 
 Iteration  25
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270835334         0.0000080             0.0001086
 ============================================================================
 CPU time [min]: 15452.509                   Wall time [min]:  2425.504
 
 Iteration  26
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270817827         0.0000175             0.0000827
 ============================================================================
 CPU time [min]: 15467.952                   Wall time [min]:  2427.980
 
 Iteration  27
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270816489         0.0000013             0.0000639
 ============================================================================
 CPU time [min]: 15483.431                   Wall time [min]:  2430.489
 
 Iteration  28
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270823008        -0.0000065             0.0000396
 ============================================================================
 CPU time [min]: 15498.967                   Wall time [min]:  2433.006
 
 Iteration  29
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270834866        -0.0000119             0.0000225
 ============================================================================
 CPU time [min]: 15514.460                   Wall time [min]:  2435.511
 
 Iteration  30
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270839503        -0.0000046             0.0000142
 ============================================================================
 CPU time [min]: 15529.931                   Wall time [min]:  2438.013
 
 Iteration  31
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270840011        -0.0000005             0.0000099
 ============================================================================
 CPU time [min]: 15545.379                   Wall time [min]:  2440.512
 
 Iteration  32
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270839836         0.0000002             0.0000074
 ============================================================================
 CPU time [min]: 15561.089                   Wall time [min]:  2443.162
 
 Iteration  33
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270840535        -0.0000007             0.0000064
 ============================================================================
 CPU time [min]: 15576.640                   Wall time [min]:  2445.654
 
 Iteration  34
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270840982        -0.0000004             0.0000057
 ============================================================================
 CPU time [min]: 15592.128                   Wall time [min]:  2448.168
 
 Iteration  35
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270840500         0.0000005             0.0000050
 ============================================================================
 CPU time [min]: 15607.862                   Wall time [min]:  2450.856
 
 Iteration  36
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270838857         0.0000016             0.0000042
 ============================================================================
 CPU time [min]: 15623.375                   Wall time [min]:  2453.384
 
 Iteration  37
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270838066         0.0000008             0.0000036
 ============================================================================
 CPU time [min]: 15639.229                   Wall time [min]:  2456.250
 
 Iteration  38
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270838014         0.0000001             0.0000028
 ============================================================================
 CPU time [min]: 15654.874                   Wall time [min]:  2458.975
 
 Iteration  39
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270838644        -0.0000006             0.0000021
 ============================================================================
 CPU time [min]: 15670.510                   Wall time [min]:  2461.673
 
 Iteration  40
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270839084        -0.0000004             0.0000016
 ============================================================================
 CPU time [min]: 15686.000                   Wall time [min]:  2464.190
 
 Iteration  41
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270839379        -0.0000003             0.0000012
 ============================================================================
 CPU time [min]: 15702.185                   Wall time [min]:  2467.325
 
 Iteration  42
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270839628        -0.0000002             0.0000008
 ============================================================================
 CPU time [min]: 15717.667                   Wall time [min]:  2469.853
 
 The CC2 iteration has converged in 42 steps.
 
 Final result in atomic units for root  6:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total MP2 energy:              -7713.226289241371
 MP2 correlation energy:           -6.534834314541
 Total CC2 energy:              -7714.270839627528
 CC2 correlation energy:           -7.579384700699
 
 ============================================================================
 
 Calculate intermediates and store those on disk
 for excited state calculations...
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 ============================================================================
 
 Projection
 
 Overlap of the k-th CIS EV with the previous second order method EVs:
  0.088206    1
  0.183385    2
 -0.005229    3
  0.000274    4
  0.003168    5
 
 Second order method overlap matrix:
   1.0000000  -0.0390694  -0.0002319  -0.0069252  -0.0144578
  -0.0390694   1.0000000   0.0040512   0.0040154   0.0053004
  -0.0002319   0.0040512   1.0000000   0.0046876   0.0211970
  -0.0069252   0.0040154   0.0046876   1.0000000   0.5090275
  -0.0144578   0.0053004   0.0211970   0.5090275   1.0000000
 
 Calculate pre-optimized initial guesses for cc2 calculations
 Incore algorithm
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.277060  1
 
 Threshold for this macro iteration:   0.2080346654
 
                       Excitation           Energy                Norm of
 Iteration  1         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.277060416         0.2080347             0.1210088
 ============================================================================
  1/ 1 states have converged.
 
 CPU time [min]: 15764.083                   Wall time [min]:  2477.415
 
 
 The micro iteration of pre-optimization has converged in  1 steps.
 
 
 ============================================================================
 Restart
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.257505  1
 
 Threshold for this macro iteration:   0.0195556859
 
                       Excitation           Energy                Norm of
 Iteration  2         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.257504731        -0.0195557             0.1388601
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 15795.640                   Wall time [min]:  2483.077
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.694554     0.133297  1
     0.731117     0.369401  2
 
                       Excitation           Energy                Norm of
 Iteration  3         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.369400978         0.1118962             0.2228787
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 15826.602                   Wall time [min]:  2488.204
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.670205     0.133599  1
     0.160214     0.225879  2
     0.715119     0.377196  3
 
                       Excitation           Energy                Norm of
 Iteration  4         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.377196477         0.0077955             0.2278243
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 15857.871                   Wall time [min]:  2493.310
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.669486     0.133484  1
     0.161779     0.223088  2
     0.024547     0.267236  3
     0.715053     0.377236  4
 
                       Excitation           Energy                Norm of
 Iteration  5         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.377236354         0.0000399             0.2277579
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 15889.050                   Wall time [min]:  2498.388
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.669579     0.133363  1
     0.165326     0.223339  2
     0.082801     0.242680  3
     0.031785     0.267756  4
     0.715045     0.377237  5
 
                       Excitation           Energy                Norm of
 Iteration  6         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.377236719         0.0000004             0.2277568
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 15920.228                   Wall time [min]:  2503.463
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.668978     0.133111  1
     0.178158     0.221769  2
     0.069362     0.234008  3
     0.033606     0.254237  4
     0.031884     0.267753  5
     0.715178     0.377252  6
 
                       Excitation           Energy                Norm of
 Iteration  7         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.377252158         0.0000154             0.2277500
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 15951.477                   Wall time [min]:  2508.584
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.664495     0.132961  1
     0.142174     0.201458  2
     0.053631     0.234535  3
     0.100518     0.251728  4
     0.050462     0.254294  5
     0.012040     0.268420  6
     0.714372     0.377388  7
 
                       Excitation           Energy                Norm of
 Iteration  8         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.377388307         0.0001361             0.2275041
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 15982.710                   Wall time [min]:  2513.654
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.664529     0.132932  1
     0.142653     0.201481  2
     0.049179     0.234876  3
     0.052833     0.246132  4
     0.010830     0.254096  5
     0.076729     0.257254  6
     0.019869     0.268845  7
     0.714077     0.377500  8
 
                       Excitation           Energy                Norm of
 Iteration  9         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.377499672         0.0001114             0.2275220
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16014.173                   Wall time [min]:  2518.736
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.659435     0.132664  1
     0.147523     0.193064  2
     0.035473     0.234162  3
     0.008806     0.237263  4
     0.005672     0.253944  5
     0.098684     0.257091  6
     0.060363     0.265678  7
     0.016859     0.268840  8
     0.713131     0.377696  9
 
                       Excitation           Energy                Norm of
 Iteration 10         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.377696142         0.0001965             0.2273339
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16045.874                   Wall time [min]:  2524.432
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.658698     0.132622  1
     0.142775     0.190745  2
     0.053236     0.229940  3
     0.023833     0.236514  4
     0.090525     0.253167  5
     0.014091     0.253943  6
     0.062285     0.261541  7
     0.050361     0.266150  8
     0.021203     0.269035  9
     0.712556     0.377902 10
 
                       Excitation           Energy                Norm of
 Iteration 11         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.377902230         0.0002061             0.2274460
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16077.075                   Wall time [min]:  2529.478
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.656088     0.132469  1
     0.152014     0.190323  2
     0.091614     0.227170  3
     0.024576     0.235207  4
     0.043713     0.242505  5
     0.006478     0.253938  6
     0.011911     0.260041  7
     0.014610     0.265359  8
     0.087056     0.267128  9
     0.014753     0.269180 10
     0.712484     0.378028 11
 
                       Excitation           Energy                Norm of
 Iteration 12         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.378027602         0.0001254             0.2277160
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16108.519                   Wall time [min]:  2534.729
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.653470     0.132258  1
     0.158936     0.187535  2
     0.073513     0.224978  3
     0.070023     0.233028  4
     0.015816     0.237533  5
     0.024547     0.252093  6
     0.012388     0.254100  7
     0.011688     0.260507  8
     0.003040     0.265850  9
     0.082948     0.267781 10
     0.005052     0.269334 11
     0.712069     0.378166 12
 
                       Excitation           Energy                Norm of
 Iteration 13         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.378165578         0.0001380             0.2277534
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16139.789                   Wall time [min]:  2539.801
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.652705     0.132164  1
     0.161385     0.185947  2
     0.014378     0.219281  3
     0.085842     0.225858  4
     0.037436     0.235099  5
     0.045713     0.245666  6
     0.020347     0.253700  7
     0.062039     0.255600  8
     0.002123     0.260574  9
     0.023745     0.266089 10
     0.078448     0.268571 11
     0.039527     0.269566 12
     0.711388     0.378467 13
 
                       Excitation           Energy                Norm of
 Iteration 14         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.378467027         0.0003014             0.2279915
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16171.106                   Wall time [min]:  2544.863
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.637490     0.131042  1
     0.207826     0.180484  2
     0.009681     0.215137  3
     0.024874     0.219584  4
     0.124907     0.232922  5
     0.082057     0.240600  6
     0.024282     0.248193  7
     0.000787     0.253810  8
     0.012977     0.257434  9
     0.000991     0.260573 10
     0.005442     0.266120 11
     0.007415     0.270095 12
     0.058497     0.280174 13
     0.711357     0.378494 14
 
                       Excitation           Energy                Norm of
 Iteration 15         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.378494460         0.0000274             0.2280549
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16202.359                   Wall time [min]:  2549.984
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.628826     0.130208  1
     0.237486     0.176672  2
     0.017545     0.215076  3
     0.028417     0.216344  4
     0.105243     0.232024  5
     0.122632     0.238425  6
     0.000278     0.243452  7
     0.000281     0.253807  8
     0.009344     0.254649  9
     0.000596     0.259863 10
     0.000258     0.260687 11
     0.004200     0.266121 12
     0.002156     0.270270 13
     0.054746     0.283460 14
     0.711302     0.378558 15
 
                       Excitation           Energy                Norm of
 Iteration 16         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.378557585         0.0000631             0.2280704
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16233.775                   Wall time [min]:  2555.232
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.627369     0.130302  1
     0.234788     0.176670  2
     0.084914     0.210310  3
     0.030585     0.215095  4
     0.024627     0.216369  5
     0.113623     0.238466  6
     0.034029     0.241642  7
     0.032471     0.249861  8
     0.000074     0.253808  9
     0.000844     0.255635 10
     0.000070     0.260533 11
     0.002924     0.265672 12
     0.002256     0.266490 13
     0.002761     0.270447 14
     0.052719     0.283559 15
     0.710876     0.379411 16
 
                       Excitation           Energy                Norm of
 Iteration 17         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.379411323         0.0008537             0.2290092
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16265.311                   Wall time [min]:  2560.551
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.606669     0.129770  1
     0.257525     0.175040  2
     0.081048     0.202461  3
     0.032987     0.212101  4
     0.011258     0.215579  5
     0.009949     0.225437  6
     0.110334     0.240183  7
     0.015269     0.241685  8
     0.029277     0.252426  9
     0.001757     0.253816 10
     0.006669     0.255979 11
     0.000533     0.260537 12
     0.005128     0.265694 13
     0.000629     0.266456 14
     0.012291     0.271378 15
     0.032089     0.286922 16
     0.710596     0.379974 17
 
                       Excitation           Energy                Norm of
 Iteration 18         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.379974044         0.0005627             0.2295140
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16296.462                   Wall time [min]:  2565.616
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.593957     0.128736  1
     0.273567     0.174468  2
     0.091495     0.198647  3
     0.001564     0.208144  4
     0.025595     0.215191  5
     0.011998     0.216464  6
     0.010956     0.228007  7
     0.114404     0.240344  8
     0.004587     0.241766  9
     0.038783     0.253170 10
     0.007603     0.253837 11
     0.006107     0.255980 12
     0.001062     0.260548 13
     0.007699     0.265595 14
     0.004317     0.267006 15
     0.018932     0.271670 16
     0.019315     0.287788 17
     0.710026     0.380166 18
 
                       Excitation           Energy                Norm of
 Iteration 19         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.380166309         0.0001923             0.2295600
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16328.163                   Wall time [min]:  2571.077
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.589532     0.128124  1
     0.267187     0.174639  2
     0.015502     0.193041  3
     0.092194     0.200198  4
     0.030419     0.212742  5
     0.015443     0.215454  6
     0.011711     0.226469  7
     0.056684     0.236397  8
     0.024523     0.241738  9
     0.095608     0.249823 10
     0.041879     0.253347 11
     0.049517     0.254756 12
     0.061723     0.256978 13
     0.007690     0.260602 14
     0.004726     0.265682 15
     0.009411     0.266813 16
     0.001818     0.273029 17
     0.001252     0.287398 18
     0.708171     0.380569 19
 
                       Excitation           Energy                Norm of
 Iteration 20         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.380569238         0.0004029             0.2294354
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16359.494                   Wall time [min]:  2576.147
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.589309     0.128069  1
     0.263053     0.174199  2
     0.022894     0.187231  3
     0.090404     0.199822  4
     0.021846     0.212691  5
     0.007426     0.215074  6
     0.000201     0.226068  7
     0.006332     0.232336  8
     0.016858     0.241679  9
     0.118852     0.242209 10
     0.035780     0.251393 11
     0.025755     0.253565 12
     0.044837     0.255312 13
     0.069840     0.257226 14
     0.006674     0.260617 15
     0.003877     0.265862 16
     0.009422     0.266826 17
     0.000763     0.273401 18
     0.008395     0.288598 19
     0.706948     0.381021 20
 
                       Excitation           Energy                Norm of
 Iteration 21         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.381020668         0.0004514             0.2295314
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16391.494                   Wall time [min]:  2582.063
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.588444     0.127632  1
     0.271554     0.173455  2
     0.006254     0.185691  3
     0.093508     0.199178  4
     0.022322     0.211977  5
     0.003195     0.214710  6
     0.004866     0.225571  7
     0.014124     0.231792  8
     0.015233     0.241679  9
     0.061353     0.242083 10
     0.081178     0.242902 11
     0.040607     0.253361 12
     0.008628     0.253791 13
     0.021670     0.256451 14
     0.013257     0.260456 15
     0.047316     0.261878 16
     0.014118     0.265704 17
     0.014277     0.266686 18
     0.000624     0.273365 19
     0.022558     0.292467 20
     0.705186     0.382042 21
 
                       Excitation           Energy                Norm of
 Iteration 22         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.382042283         0.0010216             0.2300212
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16422.816                   Wall time [min]:  2587.137
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.588610     0.127474  1
     0.262683     0.173483  2
     0.004143     0.185667  3
     0.095158     0.197992  4
     0.035874     0.210152  5
     0.006332     0.213711  6
     0.016759     0.223989  7
     0.031903     0.229901  8
     0.061400     0.237006  9
     0.011467     0.241687 10
     0.098486     0.242080 11
     0.013205     0.250717 12
     0.013897     0.253661 13
     0.000439     0.256064 14
     0.020913     0.260412 15
     0.052023     0.261838 16
     0.035836     0.263991 17
     0.029413     0.265418 18
     0.024815     0.266897 19
     0.000036     0.273326 20
     0.022358     0.292391 21
     0.705503     0.382589 22
 
                       Excitation           Energy                Norm of
 Iteration 23         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.382588969         0.0005467             0.2305591
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16454.160                   Wall time [min]:  2592.215
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.586307     0.127106  1
     0.268721     0.173442  2
     0.004540     0.185666  3
     0.087083     0.197729  4
     0.049088     0.209732  5
     0.001549     0.213300  6
     0.005490     0.223850  7
     0.063059     0.228254  8
     0.005387     0.237108  9
     0.085726     0.237108 10
     0.034903     0.241767 11
     0.030316     0.249244 12
     0.013642     0.253474 13
     0.000759     0.256062 14
     0.008311     0.258932 15
     0.007119     0.261251 16
     0.069195     0.263269 17
     0.012490     0.264759 18
     0.040701     0.265619 19
     0.023510     0.266917 20
     0.016346     0.274948 21
     0.017108     0.292749 22
     0.704597     0.382838 23
 
                       Excitation           Energy                Norm of
 Iteration 24         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.382837835         0.0002489             0.2312001
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16485.755                   Wall time [min]:  2597.574
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.584654     0.127009  1
     0.270760     0.173294  2
     0.005028     0.185658  3
     0.087046     0.197717  4
     0.047833     0.209666  5
     0.004898     0.212709  6
     0.013948     0.220221  7
     0.019134     0.224564  8
     0.061326     0.228898  9
     0.114053     0.237222 10
     0.035363     0.241766 11
     0.030274     0.249244 12
     0.009407     0.253367 13
     0.007453     0.255958 14
     0.015220     0.256696 15
     0.011327     0.260089 16
     0.022790     0.263095 17
     0.032179     0.263095 18
     0.037725     0.265126 19
     0.010940     0.266525 20
     0.006063     0.269550 21
     0.014717     0.275010 22
     0.027682     0.294896 23
     0.703472     0.383145 24
 
                       Excitation           Energy                Norm of
 Iteration 25         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.383144781         0.0003069             0.2317730
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16517.205                   Wall time [min]:  2602.629
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.585090     0.126935  1
     0.271942     0.173316  2
     0.007106     0.185500  3
     0.086863     0.197706  4
     0.047790     0.209580  5
     0.006976     0.212518  6
     0.007008     0.215957  7
     0.002958     0.223004  8
     0.057239     0.227277  9
     0.114227     0.237222 10
     0.037986     0.241739 11
     0.042568     0.246178 12
     0.006347     0.252835 13
     0.005976     0.255742 14
     0.005833     0.256154 15
     0.014910     0.256727 16
     0.018486     0.260101 17
     0.040444     0.262948 18
     0.021268     0.263876 19
     0.042971     0.265758 20
     0.005947     0.266554 21
     0.024787     0.272150 22
     0.012663     0.274970 23
     0.037977     0.295076 24
     0.699725     0.385251 25
 
                       Excitation           Energy                Norm of
 Iteration 26         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.385251169         0.0021064             0.2329827
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16548.492                   Wall time [min]:  2607.713
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.584580     0.126873  1
     0.273238     0.173242  2
     0.007356     0.185477  3
     0.086796     0.197704  4
     0.048251     0.209537  5
     0.006932     0.212515  6
     0.007007     0.215957  7
     0.002904     0.223002  8
     0.057411     0.227268  9
     0.113781     0.237187 10
     0.037924     0.241740 11
     0.040897     0.245848 12
     0.026347     0.246745 13
     0.004086     0.254752 14
     0.008087     0.255981 15
     0.010588     0.256535 16
     0.030341     0.259944 17
     0.035493     0.260862 18
     0.002789     0.264765 19
     0.003974     0.265115 20
     0.035833     0.266648 21
     0.057100     0.267388 22
     0.008350     0.272969 23
     0.014616     0.274999 24
     0.037849     0.295071 25
     0.699672     0.385259 26
 
                       Excitation           Energy                Norm of
 Iteration 27         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.385259327         0.0000082             0.2329972
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16579.879                   Wall time [min]:  2612.827
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.564673     0.125423  1
     0.307862     0.171827  2
     0.010818     0.185281  3
     0.030783     0.193006  4
     0.102151     0.198191  5
     0.022337     0.211183  6
     0.004799     0.212592  7
     0.012864     0.216538  8
     0.065259     0.227273  9
     0.042228     0.228805 10
     0.107855     0.237805 11
     0.038940     0.241736 12
     0.005257     0.246698 13
     0.040315     0.249739 14
     0.003298     0.254947 15
     0.004534     0.256073 16
     0.000767     0.258371 17
     0.040433     0.259785 18
     0.044297     0.261700 19
     0.001631     0.265518 20
     0.011013     0.265518 21
     0.000288     0.267474 22
     0.071956     0.268950 23
     0.020476     0.273227 24
     0.056928     0.276236 25
     0.035053     0.295066 26
     0.692415     0.387747 27
 
                       Excitation           Energy                Norm of
 Iteration 28         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.387747046         0.0024877             0.2349116
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16611.247                   Wall time [min]:  2617.930
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.553765     0.124329  1
     0.319192     0.171789  2
     0.020387     0.185215  3
     0.060615     0.188412  4
     0.102199     0.196072  5
     0.050044     0.198477  6
     0.018193     0.211863  7
     0.001536     0.213293  8
     0.019539     0.217953  9
     0.055364     0.227346 10
     0.141674     0.235940 11
     0.035672     0.241466 12
     0.003059     0.242867 13
     0.046500     0.249806 14
     0.026450     0.249806 15
     0.023818     0.255609 16
     0.004028     0.256075 17
     0.040436     0.259785 18
     0.034808     0.259956 19
     0.038914     0.262108 20
     0.011021     0.265592 21
     0.007317     0.266601 22
     0.082986     0.268563 23
     0.002928     0.270915 24
     0.012345     0.274012 25
     0.062045     0.276379 26
     0.036674     0.295050 27
     0.687909     0.389386 28
 
                       Excitation           Energy                Norm of
 Iteration 29         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.389386290         0.0016392             0.2367127
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16642.613                   Wall time [min]:  2623.015
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.535369     0.122434  1
     0.357619     0.170330  2
     0.024633     0.185134  3
     0.066368     0.188421  4
     0.096847     0.191693  5
     0.077813     0.198435  6
     0.018656     0.211868  7
     0.001244     0.213272  8
     0.002809     0.215369  9
     0.064536     0.226460 10
     0.044928     0.231787 11
     0.121279     0.237392 12
     0.043842     0.241691 13
     0.022420     0.243735 14
     0.027202     0.249786 15
     0.080360     0.251419 16
     0.031274     0.255684 17
     0.005507     0.256071 18
     0.045861     0.259900 19
     0.000394     0.259900 20
     0.036017     0.262265 21
     0.007331     0.265862 22
     0.008611     0.267168 23
     0.090716     0.268704 24
     0.016805     0.272028 25
     0.020273     0.274636 26
     0.090185     0.278612 27
     0.027359     0.295353 28
     0.685168     0.390175 29
 
                       Excitation           Energy                Norm of
 Iteration 30         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.390175296         0.0007890             0.2374464
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16674.059                   Wall time [min]:  2628.117
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.535207     0.122424  1
     0.357896     0.170306  2
     0.024708     0.185132  3
     0.066630     0.188421  4
     0.096127     0.191597  5
     0.078082     0.198434  6
     0.019447     0.211826  7
     0.001200     0.213292  8
     0.003009     0.214821  9
     0.063834     0.226387 10
     0.032871     0.231394 11
     0.128034     0.237141 12
     0.044575     0.241564 13
     0.009480     0.242496 14
     0.022370     0.248104 15
     0.002886     0.249957 16
     0.073927     0.251813 17
     0.031470     0.255722 18
     0.005196     0.256073 19
     0.050856     0.259767 20
     0.035976     0.260969 21
     0.002224     0.265913 22
     0.004151     0.265913 23
     0.008677     0.267210 24
     0.085680     0.268642 25
     0.020225     0.272008 26
     0.022824     0.275551 27
     0.091297     0.278798 28
     0.027643     0.295358 29
     0.685072     0.390201 30
 
                       Excitation           Energy                Norm of
 Iteration 31         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.390200619         0.0000253             0.2374582
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16705.544                   Wall time [min]:  2633.355
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.535271     0.122086  1
     0.356866     0.170264  2
     0.026100     0.185124  3
     0.066176     0.188408  4
     0.075315     0.190907  5
     0.074524     0.198411  6
     0.046136     0.211432  7
     0.004565     0.213254  8
     0.011065     0.214698  9
     0.112409     0.225009 10
     0.033138     0.231394 11
     0.131663     0.233577 12
     0.017673     0.239819 13
     0.037003     0.241793 14
     0.010582     0.247331 15
     0.024605     0.249769 16
     0.083687     0.251583 17
     0.040697     0.254462 18
     0.006595     0.255996 19
     0.005539     0.256084 20
     0.006221     0.261537 21
     0.004267     0.261537 22
     0.008316     0.265991 23
     0.011530     0.266589 24
     0.081165     0.268189 25
     0.051808     0.270513 26
     0.001935     0.273971 27
     0.053740     0.276644 28
     0.070127     0.280774 29
     0.026209     0.295953 30
     0.684691     0.390329 31
 
                       Excitation           Energy                Norm of
 Iteration 32         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.390329245         0.0001286             0.2376975
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16736.890                   Wall time [min]:  2638.374
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.515421     0.119511  1
     0.395744     0.168745  2
     0.018552     0.185053  3
     0.078590     0.187563  4
     0.001411     0.188474  5
     0.074456     0.198410  6
     0.050924     0.211218  7
     0.003941     0.213204  8
     0.011635     0.214689  9
     0.107517     0.222810 10
     0.011989     0.227865 11
     0.026963     0.231413 12
     0.134715     0.236925 13
     0.042387     0.241708 14
     0.015831     0.247273 15
     0.000687     0.249113 16
     0.050138     0.251224 17
     0.020466     0.253816 18
     0.047850     0.255780 19
     0.009207     0.255977 20
     0.130417     0.258491 21
     0.064685     0.261324 22
     0.054167     0.262392 23
     0.040939     0.265896 24
     0.012421     0.266431 25
     0.024610     0.270597 26
     0.022852     0.273599 27
     0.037639     0.274776 28
     0.060072     0.280730 29
     0.085239     0.282050 30
     0.011008     0.296682 31
     0.681122     0.391243 32
 
                       Excitation           Energy                Norm of
 Iteration 33         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.391242586         0.0009133             0.2387170
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16768.161                   Wall time [min]:  2643.474
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.515476     0.118730  1
     0.388194     0.168508  2
     0.016301     0.184881  3
     0.037761     0.186486  4
     0.044643     0.188427  5
     0.064714     0.198313  6
     0.064558     0.211117  7
     0.008026     0.213149  8
     0.003742     0.214601  9
     0.111052     0.222806 10
     0.045268     0.227276 11
     0.045297     0.231121 12
     0.146423     0.236870 13
     0.041613     0.241708 14
     0.086184     0.246760 15
     0.002672     0.248937 16
     0.091117     0.248937 17
     0.026056     0.251411 18
     0.038350     0.253811 19
     0.094343     0.256070 20
     0.000894     0.256070 21
     0.043404     0.259563 22
     0.006883     0.262075 23
     0.019551     0.264865 24
     0.038166     0.265845 25
     0.017093     0.266467 26
     0.033687     0.270922 27
     0.020991     0.273612 28
     0.034592     0.274977 29
     0.057191     0.280789 30
     0.093970     0.282217 31
     0.007716     0.297407 32
     0.677389     0.392167 33
 
                       Excitation           Energy                Norm of
 Iteration 34         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.392166799         0.0009242             0.2396083
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16799.892                   Wall time [min]:  2648.575
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.515463     0.118693  1
     0.387062     0.168478  2
     0.006231     0.184039  3
     0.033785     0.186443  4
     0.044950     0.188428  5
     0.059074     0.198268  6
     0.075896     0.204851  7
     0.058263     0.211165  8
     0.004932     0.213227  9
     0.008234     0.214717 10
     0.125550     0.223075 11
     0.009446     0.228127 12
     0.044210     0.231125 13
     0.133301     0.237077 14
     0.041863     0.241708 15
     0.057952     0.246958 16
     0.047554     0.249238 17
     0.114565     0.249984 18
     0.044435     0.252507 19
     0.031974     0.253909 20
     0.094372     0.256090 21
     0.001554     0.256090 22
     0.035989     0.259505 23
     0.022353     0.262502 24
     0.010323     0.264962 25
     0.038725     0.265839 26
     0.016016     0.266548 27
     0.032535     0.270948 28
     0.020709     0.273614 29
     0.034441     0.274980 30
     0.081194     0.281271 31
     0.081587     0.282550 32
     0.008420     0.297452 33
     0.677345     0.392176 34
 
                       Excitation           Energy                Norm of
 Iteration 35         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.392176174         0.0000094             0.2395976
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16831.572                   Wall time [min]:  2653.745
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.518600     0.118178  1
     0.363669     0.166988  2
     0.023678     0.183821  3
     0.027509     0.184465  4
     0.049813     0.188443  5
     0.044313     0.198087  6
     0.013249     0.201758  7
     0.084309     0.211016  8
     0.027745     0.212701  9
     0.003646     0.214525 10
     0.139491     0.223016 11
     0.045733     0.227681 12
     0.052473     0.231091 13
     0.176395     0.236081 14
     0.043015     0.241709 15
     0.077994     0.246019 16
     0.101969     0.247233 17
     0.108120     0.250199 18
     0.001042     0.250199 19
     0.035087     0.253308 20
     0.124948     0.255737 21
     0.102354     0.256084 22
     0.031258     0.257719 23
     0.022991     0.262398 24
     0.015149     0.264172 25
     0.013934     0.265504 26
     0.024087     0.265931 27
     0.017250     0.266576 28
     0.013185     0.271806 29
     0.014551     0.274166 30
     0.002876     0.275865 31
     0.021022     0.281726 32
     0.071627     0.285809 33
     0.016884     0.300196 34
     0.676611     0.392295 35
 
                       Excitation           Energy                Norm of
 Iteration 36         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.392294868         0.0001187             0.2398179
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16863.182                   Wall time [min]:  2658.848
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.518571     0.118176  1
     0.361458     0.166854  2
     0.023065     0.183818  3
     0.030403     0.184453  4
     0.054285     0.188345  5
     0.048876     0.197918  6
     0.015294     0.201573  7
     0.085252     0.210904  8
     0.028964     0.212679  9
     0.000011     0.214108 10
     0.141454     0.222976 11
     0.043630     0.227402 12
     0.045579     0.230595 13
     0.178534     0.235718 14
     0.043435     0.241708 15
     0.070420     0.245978 16
     0.106038     0.247203 17
     0.003743     0.250060 18
     0.115587     0.250060 19
     0.034020     0.253268 20
     0.123581     0.255760 21
     0.106267     0.255903 22
     0.024679     0.257648 23
     0.023918     0.262526 24
     0.002981     0.263404 25
     0.019191     0.265435 26
     0.020990     0.265908 27
     0.011699     0.266531 28
     0.031746     0.271170 29
     0.026515     0.273934 30
     0.001919     0.274424 31
     0.029282     0.277455 32
     0.015042     0.281913 33
     0.073154     0.285827 34
     0.023245     0.300531 35
     0.675677     0.392642 36
 
                       Excitation           Energy                Norm of
 Iteration 37         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.392641633         0.0003468             0.2399086
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16894.705                   Wall time [min]:  2663.927
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.517921     0.117938  1
     0.363157     0.166782  2
     0.022897     0.183817  3
     0.031276     0.184445  4
     0.053400     0.187911  5
     0.048241     0.197898  6
     0.014700     0.201539  7
     0.051532     0.209871  8
     0.072630     0.211928  9
     0.000180     0.214082 10
     0.136990     0.222702 11
     0.022717     0.226904 12
     0.012460     0.229359 13
     0.129323     0.234163 14
     0.136336     0.236211 15
     0.046781     0.241744 16
     0.075854     0.245993 17
     0.087652     0.247370 18
     0.025558     0.250691 19
     0.095621     0.250691 20
     0.065188     0.253387 21
     0.016746     0.255984 22
     0.061385     0.256331 23
     0.008212     0.262161 24
     0.027329     0.262161 25
     0.021004     0.265349 26
     0.025026     0.265913 27
     0.005152     0.266270 28
     0.021137     0.270256 29
     0.036845     0.272467 30
     0.014467     0.274223 31
     0.000795     0.274428 32
     0.030083     0.277461 33
     0.001061     0.282389 34
     0.068756     0.286514 35
     0.024919     0.301532 36
     0.675607     0.392653 37
 
                       Excitation           Energy                Norm of
 Iteration 38         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.392653464         0.0000118             0.2399045
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16926.179                   Wall time [min]:  2668.999
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.509214     0.117241  1
     0.369457     0.166688  2
     0.015192     0.183339  3
     0.010271     0.184247  4
     0.069340     0.187304  5
     0.051457     0.197904  6
     0.006445     0.201485  7
     0.079624     0.205805  8
     0.071867     0.211614  9
     0.031557     0.213341 10
     0.039007     0.214927 11
     0.120578     0.223423 12
     0.040611     0.227917 13
     0.055512     0.231495 14
     0.181292     0.235754 15
     0.049705     0.241724 16
     0.074270     0.246001 17
     0.091295     0.247338 18
     0.022561     0.249545 19
     0.150520     0.251020 20
     0.048458     0.253212 21
     0.037269     0.255911 22
     0.044171     0.256014 23
     0.044505     0.257170 24
     0.028860     0.262165 25
     0.007186     0.262165 26
     0.034420     0.265860 27
     0.004217     0.266176 28
     0.026853     0.267540 29
     0.037198     0.272281 30
     0.004266     0.273631 31
     0.015851     0.274193 32
     0.004490     0.276524 33
     0.043601     0.279002 34
     0.001555     0.282424 35
     0.075120     0.286698 36
     0.047931     0.303015 37
     0.671548     0.394259 38
 
                       Excitation           Energy                Norm of
 Iteration 39         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.394258515         0.0016051             0.2407844
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16957.850                   Wall time [min]:  2674.075
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.509114     0.117237  1
     0.369558     0.166670  2
     0.015444     0.183337  3
     0.010421     0.184244  4
     0.069439     0.187299  5
     0.051461     0.197904  6
     0.006432     0.201485  7
     0.079616     0.205802  8
     0.071781     0.211613  9
     0.031654     0.213334 10
     0.038863     0.214925 11
     0.120704     0.223422 12
     0.040663     0.227875 13
     0.055459     0.231485 14
     0.181468     0.235752 15
     0.049771     0.241723 16
     0.072697     0.245978 17
     0.090143     0.247295 18
     0.021654     0.249556 19
     0.145984     0.251056 20
     0.072933     0.251339 21
     0.028039     0.255300 22
     0.039690     0.256037 23
     0.039494     0.256401 24
     0.040127     0.258233 25
     0.028131     0.262226 26
     0.008133     0.262226 27
     0.033353     0.265885 28
     0.005562     0.266189 29
     0.026796     0.267539 30
     0.037684     0.272281 31
     0.002250     0.273665 32
     0.015517     0.274368 33
     0.005230     0.276583 34
     0.043456     0.279119 35
     0.001788     0.282434 36
     0.075653     0.286723 37
     0.047700     0.303018 38
     0.671481     0.394285 39
 
                       Excitation           Energy                Norm of
 Iteration 40         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.394285189         0.0000267             0.2408141
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 16989.458                   Wall time [min]:  2679.144
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.509012     0.117235  1
     0.369614     0.166667  2
     0.015445     0.183335  3
     0.010312     0.184239  4
     0.069458     0.187298  5
     0.051455     0.197904  6
     0.006474     0.201484  7
     0.079781     0.205791  8
     0.071713     0.211606  9
     0.031616     0.213334 10
     0.038859     0.214925 11
     0.120626     0.223420 12
     0.040811     0.227852 13
     0.055381     0.231480 14
     0.181527     0.235750 15
     0.049767     0.241723 16
     0.073233     0.245974 17
     0.067007     0.247099 18
     0.061548     0.248119 19
     0.018193     0.249588 20
     0.150585     0.251038 21
     0.064872     0.252303 22
     0.035630     0.255878 23
     0.044196     0.256018 24
     0.043358     0.257009 25
     0.017308     0.262090 26
     0.023796     0.262090 27
     0.034877     0.265878 28
     0.005994     0.266143 29
     0.025930     0.267525 30
     0.025803     0.270656 31
     0.041980     0.272281 32
     0.001392     0.273711 33
     0.003668     0.275999 34
     0.026109     0.277811 35
     0.026820     0.280400 36
     0.002384     0.282491 37
     0.077338     0.286881 38
     0.047120     0.303022 39
     0.671367     0.394328 40
 
                       Excitation           Energy                Norm of
 Iteration 41         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.394327815         0.0000426             0.2408298
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 17020.928                   Wall time [min]:  2684.227
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.508007     0.117179  1
     0.371124     0.166475  2
     0.016092     0.183344  3
     0.011139     0.184237  4
     0.070280     0.187292  5
     0.052061     0.197863  6
     0.006516     0.201481  7
     0.079729     0.205763  8
     0.068159     0.211575  9
     0.039439     0.213043 10
     0.031115     0.214729 11
     0.122143     0.223376 12
     0.038842     0.227760 13
     0.057783     0.231283 14
     0.173775     0.235644 15
     0.055218     0.241712 16
     0.091058     0.244837 17
     0.000173     0.246053 18
     0.138398     0.247591 19
     0.108668     0.248091 20
     0.063603     0.249258 21
     0.058769     0.251596 22
     0.084358     0.253171 23
     0.012604     0.256048 24
     0.041744     0.256287 25
     0.029143     0.261028 26
     0.010697     0.262232 27
     0.020147     0.265173 28
     0.028393     0.265896 29
     0.026708     0.267043 30
     0.005542     0.268094 31
     0.031116     0.271713 32
     0.040258     0.272488 33
     0.007111     0.273749 34
     0.006554     0.276039 35
     0.005750     0.279269 36
     0.030665     0.281246 37
     0.009835     0.282751 38
     0.084139     0.287097 39
     0.036362     0.304609 40
     0.670754     0.394558 41
 
                       Excitation           Energy                Norm of
 Iteration 42         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.394558339         0.0002305             0.2411151
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 17052.756                   Wall time [min]:  2689.357
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.504338     0.116917  1
     0.365799     0.163336  2
     0.063737     0.182228  3
     0.013719     0.184184  4
     0.074991     0.187310  5
     0.055099     0.197873  6
     0.009140     0.201464  7
     0.060167     0.205345  8
     0.091331     0.211484  9
     0.032282     0.213066 10
     0.007223     0.214543 11
     0.175848     0.222515 12
     0.077614     0.226114 13
     0.002834     0.227801 14
     0.004837     0.231831 15
     0.164235     0.237173 16
     0.047293     0.241733 17
     0.012527     0.246078 18
     0.090356     0.246494 19
     0.149497     0.247729 20
     0.084241     0.248106 21
     0.090144     0.251010 22
     0.003242     0.251961 23
     0.031034     0.256058 24
     0.054897     0.256161 25
     0.001667     0.261384 26
     0.021048     0.261384 27
     0.034948     0.261865 28
     0.014934     0.265967 29
     0.006612     0.265967 30
     0.019219     0.267689 31
     0.005587     0.269588 32
     0.019550     0.271713 33
     0.012042     0.273719 34
     0.018054     0.275752 35
     0.011460     0.278546 36
     0.004633     0.279536 37
     0.029602     0.281305 38
     0.012837     0.285074 39
     0.086147     0.287128 40
     0.038649     0.305141 41
     0.670389     0.394842 42
 
                       Excitation           Energy                Norm of
 Iteration 43         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.394842123         0.0002838             0.2410770
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 17084.378                   Wall time [min]:  2694.450
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.504071     0.116859  1
     0.341707     0.160279  2
     0.125095     0.180084  3
     0.013744     0.184184  4
     0.077418     0.187300  5
     0.058301     0.197894  6
     0.007972     0.201464  7
     0.010810     0.204704  8
     0.115574     0.208332  9
     0.073874     0.211710 10
     0.030014     0.213513 11
     0.210395     0.221140 12
     0.055566     0.225879 13
     0.064754     0.226237 14
     0.019730     0.231529 15
     0.069618     0.233127 16
     0.149806     0.237174 17
     0.044722     0.241737 18
     0.127903     0.246482 19
     0.113504     0.246670 20
     0.010228     0.248059 21
     0.126515     0.251099 22
     0.047218     0.251648 23
     0.033439     0.256066 24
     0.055885     0.256156 25
     0.036119     0.260259 26
     0.027569     0.261251 27
     0.040942     0.261987 28
     0.019127     0.265210 29
     0.024719     0.265898 30
     0.001221     0.267886 31
     0.007951     0.267886 32
     0.013498     0.271649 33
     0.023245     0.273237 34
     0.002037     0.274540 35
     0.020383     0.275969 36
     0.016674     0.279146 37
     0.029033     0.280726 38
     0.001346     0.284127 39
     0.022362     0.285334 40
     0.086232     0.287508 41
     0.038625     0.305141 42
     0.667120     0.397060 43
 
                       Excitation           Energy                Norm of
 Iteration 44         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.397059701         0.0022176             0.2422238
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 17116.494                   Wall time [min]:  2699.737
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.503832     0.116842  1
     0.339950     0.159432  2
     0.125188     0.180084  3
     0.015325     0.184176  4
     0.076642     0.187295  5
     0.053935     0.197831  6
     0.005791     0.201460  7
     0.016068     0.204674  8
     0.119466     0.208316  9
     0.079243     0.210858 10
     0.021357     0.213429 11
     0.206619     0.221043 12
     0.057461     0.225879 13
     0.062013     0.226241 14
     0.033743     0.231444 15
     0.078659     0.232779 16
     0.010643     0.234981 17
     0.160209     0.237606 18
     0.126374     0.246360 19
     0.086176     0.246662 20
     0.007241     0.248054 21
     0.131853     0.251044 22
     0.044490     0.251655 23
     0.021090     0.255278 24
     0.063895     0.256177 25
     0.036222     0.260262 26
     0.029308     0.261185 27
     0.042327     0.261986 28
     0.016226     0.265167 29
     0.026294     0.265879 30
     0.011660     0.267806 31
     0.008179     0.267806 32
     0.007490     0.271497 33
     0.030609     0.272935 34
     0.002161     0.274498 35
     0.003192     0.275041 36
     0.028736     0.278272 37
     0.031904     0.279303 38
     0.030658     0.280721 39
     0.001539     0.284118 40
     0.027852     0.285467 41
     0.091575     0.287881 42
     0.059586     0.306615 43
     0.663151     0.398429 44
 
                       Excitation           Energy                Norm of
 Iteration 45         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.398429290         0.0013696             0.2424563
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 17148.799                   Wall time [min]:  2705.436
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.504168     0.116843  1
     0.337601     0.158981  2
     0.127300     0.180086  3
     0.018255     0.184053  4
     0.075843     0.187276  5
     0.039848     0.197079  6
     0.000619     0.201439  7
     0.030269     0.204401  8
     0.118785     0.208123  9
     0.086039     0.210693 10
     0.008460     0.212411 11
     0.206863     0.220999 12
     0.069014     0.225892 13
     0.069654     0.226031 14
     0.038520     0.231383 15
     0.078691     0.232666 16
     0.003828     0.234158 17
     0.136738     0.236591 18
     0.140438     0.246116 19
     0.052762     0.246621 20
     0.002621     0.248043 21
     0.127165     0.250342 22
     0.026640     0.251707 23
     0.000497     0.255238 24
     0.000495     0.255238 25
     0.025628     0.259019 26
     0.036917     0.260808 27
     0.023819     0.261618 28
     0.075485     0.262802 29
     0.036221     0.265744 30
     0.030789     0.266581 31
     0.019304     0.267654 32
     0.016343     0.269979 33
     0.036378     0.272175 34
     0.001858     0.273839 35
     0.002807     0.274586 36
     0.041380     0.278180 37
     0.041279     0.279185 38
     0.035761     0.280439 39
     0.005782     0.281924 40
     0.000999     0.284556 41
     0.038520     0.285690 42
     0.113929     0.289553 43
     0.093497     0.308303 44
     0.651283     0.401769 45
 
                       Excitation           Energy                Norm of
 Iteration 46         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.401768864         0.0033396             0.2436500
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 17180.963                   Wall time [min]:  2710.727
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.504170     0.116843  1
     0.336665     0.158954  2
     0.127491     0.180086  3
     0.044589     0.181481  4
     0.075537     0.187243  5
     0.041684     0.197021  6
     0.006671     0.201203  7
     0.031345     0.204401  8
     0.127758     0.207592  9
     0.080175     0.210599 10
     0.000045     0.211986 11
     0.040316     0.214579 12
     0.189903     0.222349 13
     0.073357     0.226002 14
     0.060898     0.231322 15
     0.016745     0.231538 16
     0.110282     0.232906 17
     0.050775     0.234228 18
     0.112667     0.236896 19
     0.133840     0.246230 20
     0.070443     0.246662 21
     0.003243     0.248043 22
     0.128030     0.250361 23
     0.023783     0.251719 24
     0.000889     0.255278 25
     0.002075     0.255278 26
     0.025471     0.259019 27
     0.036349     0.260811 28
     0.023766     0.261618 29
     0.075474     0.262803 30
     0.036157     0.265742 31
     0.030900     0.266580 32
     0.019340     0.267655 33
     0.016346     0.269979 34
     0.036379     0.272175 35
     0.001857     0.273839 36
     0.002837     0.274586 37
     0.041449     0.278183 38
     0.041128     0.279198 39
     0.035743     0.280439 40
     0.007552     0.282006 41
     0.000548     0.284557 42
     0.037239     0.285735 43
     0.114024     0.289585 44
     0.094337     0.308370 45
     0.651191     0.401793 46
 
                       Excitation           Energy                Norm of
 Iteration 47         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.401793087         0.0000242             0.2436430
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 17213.009                   Wall time [min]:  2715.849
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.504136     0.116830  1
     0.333793     0.158903  2
     0.100446     0.179262  3
     0.103661     0.180664  4
     0.076640     0.187135  5
     0.041576     0.196938  6
     0.007543     0.200364  7
     0.030323     0.204339  8
     0.042994     0.207277  9
     0.070109     0.207763 10
     0.078935     0.210859 11
     0.008460     0.212306 12
     0.204759     0.220546 13
     0.036654     0.224287 14
     0.015871     0.231102 15
     0.061627     0.231328 16
     0.073459     0.232608 17
     0.010305     0.234099 18
     0.141353     0.236604 19
     0.155945     0.245673 20
     0.003226     0.246518 21
     0.001451     0.248038 22
     0.101788     0.249829 23
     0.008274     0.251626 24
     0.020906     0.254829 25
     0.007158     0.255259 26
     0.027279     0.259072 27
     0.038683     0.260850 28
     0.034180     0.261487 29
     0.075434     0.262729 30
     0.036086     0.265738 31
     0.014272     0.266602 32
     0.002101     0.266602 33
     0.018180     0.269058 34
     0.049570     0.271156 35
     0.012032     0.272623 36
     0.006381     0.273927 37
     0.004083     0.274583 38
     0.023967     0.279276 39
     0.008895     0.279276 40
     0.040080     0.280501 41
     0.003765     0.283822 42
     0.013671     0.285075 43
     0.041361     0.286328 44
     0.110350     0.289721 45
     0.096536     0.309140 46
     0.650976     0.401885 47
 
                       Excitation           Energy                Norm of
 Iteration 48         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.401884506         0.0000914             0.2434531
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 17244.665                   Wall time [min]:  2720.924
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.504118     0.116826  1
     0.326090     0.158335  2
     0.115657     0.179292  3
     0.147068     0.179648  4
     0.077939     0.186978  5
     0.045022     0.196924  6
     0.026802     0.199783  7
     0.057362     0.204221  8
     0.099148     0.205549  9
     0.045550     0.207664 10
     0.086051     0.210862 11
     0.008860     0.212305 12
     0.181891     0.219581 13
     0.072275     0.224086 14
     0.027802     0.230172 15
     0.057237     0.231271 16
     0.041957     0.232399 17
     0.065788     0.233966 18
     0.179357     0.236101 19
     0.165408     0.243863 20
     0.042752     0.246454 21
     0.001504     0.248030 22
     0.062499     0.249262 23
     0.013697     0.251529 24
     0.030408     0.254745 25
     0.003346     0.255178 26
     0.034766     0.259066 27
     0.027160     0.260825 28
     0.025592     0.261532 29
     0.063024     0.262186 30
     0.037476     0.265493 31
     0.006265     0.266558 32
     0.010994     0.266558 33
     0.013534     0.269082 34
     0.050365     0.270158 35
     0.023949     0.271833 36
     0.002179     0.273910 37
     0.003530     0.274580 38
     0.044529     0.276465 39
     0.022057     0.279300 40
     0.012168     0.279999 41
     0.017592     0.282877 42
     0.003658     0.284462 43
     0.043421     0.286092 44
     0.108059     0.289616 45
     0.028095     0.292202 46
     0.097203     0.309370 47
     0.650699     0.402017 48
 
                       Excitation           Energy                Norm of
 Iteration 49         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.402016800         0.0001323             0.2436589
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 17276.731                   Wall time [min]:  2726.262
 
 Calculate sigma vector for root  6
 
 Overlap with the target guess and the eigenvalue:
     0.502779     0.116759  1
     0.326806     0.158317  2
     0.105172     0.179268  3
     0.148544     0.179579  4
     0.080127     0.186970  5
     0.045276     0.196925  6
     0.021059     0.199653  7
     0.061488     0.204198  8
     0.100020     0.205547  9
     0.050094     0.207352 10
     0.086121     0.210859 11
     0.008783     0.212302 12
     0.181949     0.219580 13
     0.072186     0.224086 14
     0.035469     0.229819 15
     0.056975     0.231272 16
     0.038632     0.232072 17
     0.065522     0.233952 18
     0.173440     0.235983 19
     0.156970     0.242286 20
     0.085260     0.246100 21
     0.002761     0.248015 22
     0.032415     0.248825 23
     0.003525     0.251509 24
     0.034818     0.254700 25
     0.013285     0.254700 26
     0.000219     0.259150 27
     0.073956     0.260351 28
     0.065983     0.260351 29
     0.098091     0.261518 30
     0.043953     0.264634 31
     0.008154     0.266603 32
     0.005416     0.266603 33
     0.031862     0.268108 34
     0.040951     0.269597 35
     0.039258     0.270147 36
     0.019195     0.271794 37
     0.036029     0.274382 38
     0.015752     0.274620 39
     0.003171     0.277802 40
     0.010504     0.279556 41
     0.018737     0.282841 42
     0.007287     0.284467 43
     0.048145     0.285288 44
     0.058308     0.288176 45
     0.101572     0.291151 46
     0.032736     0.293445 47
     0.099014     0.309787 48
     0.649457     0.402645 49
 
                       Excitation           Energy                Norm of
 Iteration 50         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  6           0.402644575         0.0006278             0.2440104
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 17308.464                   Wall time [min]:  2731.343
 
 ERROR : Convergence not achieved in                     50  iterations!
 
 The micro iteration of pre-optimization has converged in 49 steps.
 
 
 ============================================================================
 
 The macro iteration of pre-optimization has converged in 50 steps!
 
 Starting DF-LR-CC2 iteration for root  6
 
 Iteration   1
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.890300625        -0.0221056             0.2573025
 ============================================================================
 CPU time [min]: 17340.167                   Wall time [min]:  2736.459
 
 Iteration   2
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.001047816        -0.1107472             0.1984437
 ============================================================================
 CPU time [min]: 17371.507                   Wall time [min]:  2741.603
 
 Iteration   3
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.026044571        -0.0249968             0.1677358
 ============================================================================
 CPU time [min]: 17403.480                   Wall time [min]:  2747.366
 
 Iteration   4
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.102517771        -0.0764732             0.1619655
 ============================================================================
 CPU time [min]: 17434.992                   Wall time [min]:  2752.658
 
 Iteration   5
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.084665761         0.0178520             0.1504938
 ============================================================================
 CPU time [min]: 17466.219                   Wall time [min]:  2757.722
 
 Iteration   6
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.097265922        -0.0126002             0.1708098
 ============================================================================
 CPU time [min]: 17497.326                   Wall time [min]:  2762.817
 
 Iteration   7
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.071656347         0.0256096             0.1400835
 ============================================================================
 CPU time [min]: 17528.609                   Wall time [min]:  2767.890
 
 Iteration   8
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.031586530         0.0400698             0.1491550
 ============================================================================
 CPU time [min]: 17560.103                   Wall time [min]:  2772.942
 
 Iteration   9
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.085599599        -0.0540131             0.1575154
 ============================================================================
 CPU time [min]: 17591.403                   Wall time [min]:  2777.942
 
 Iteration  10
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.070069051         0.0155305             0.1598034
 ============================================================================
 CPU time [min]: 17622.808                   Wall time [min]:  2782.998
 
 Iteration  11
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.041317061         0.0287520             0.1584026
 ============================================================================
 CPU time [min]: 17653.991                   Wall time [min]:  2788.097
 
 Iteration  12
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.154898767        -0.1135817             0.1222728
 ============================================================================
 CPU time [min]: 17684.996                   Wall time [min]:  2793.127
 
 Iteration  13
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.112993522         0.0419052             0.0587100
 ============================================================================
 CPU time [min]: 17716.042                   Wall time [min]:  2798.167
 
 Iteration  14
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.158408430        -0.0454149             0.0915614
 ============================================================================
 CPU time [min]: 17747.335                   Wall time [min]:  2803.220
 
 Iteration  15
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.135976245         0.0224322             0.1007276
 ============================================================================
 CPU time [min]: 17778.766                   Wall time [min]:  2808.286
 
 Iteration  16
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.123266948         0.0127093             0.0621043
 ============================================================================
 CPU time [min]: 17809.967                   Wall time [min]:  2813.372
 
 
 Final result in atomic units for root  6:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total LR-CC2 energy:           -7714.123266948094
 CC2 excitation energy:             0.147572679434
 Spin multiplicity:                 1
 
 ============================================================================
 
 Oscillator strength is not implemented for CC2 method!
 Retrieve a J_ai^Q fitted MO integral list...
 Retrieve a J_ij^Q fitted MO integral list in upper triangle form...
 Retrieve a J_ab^Q fitted MO integral list in upper triangle form...
 Unpack the upper triangle lists
 
 Starting DF-CC2 iteration for root  7
 
 Iteration   1
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.222507991        -6.5310531             0.3749769
 ============================================================================
 CPU time [min]: 17823.015                   Wall time [min]:  2815.589
 
 Iteration   2
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.507505307        -0.2849973             0.2319616
 ============================================================================
 CPU time [min]: 17835.751                   Wall time [min]:  2817.786
 
 Iteration   3
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.879780364        -0.3722751             0.1444075
 ============================================================================
 CPU time [min]: 17849.390                   Wall time [min]:  2820.639
 
 Iteration   4
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.165702119        -0.2859218             0.0708017
 ============================================================================
 CPU time [min]: 17862.070                   Wall time [min]:  2822.784
 
 Iteration   5
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.155296198         0.0104059             0.0488590
 ============================================================================
 CPU time [min]: 17875.612                   Wall time [min]:  2825.587
 
 Iteration   6
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.250686261        -0.0953901             0.0309924
 ============================================================================
 CPU time [min]: 17888.442                   Wall time [min]:  2827.856
 
 Iteration   7
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.198985517         0.0517007             0.0309783
 ============================================================================
 CPU time [min]: 17901.164                   Wall time [min]:  2830.035
 
 Iteration   8
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.226603335        -0.0276178             0.0214157
 ============================================================================
 CPU time [min]: 17913.822                   Wall time [min]:  2832.225
 
 Iteration   9
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.240718681        -0.0141153             0.0161425
 ============================================================================
 CPU time [min]: 17926.953                   Wall time [min]:  2834.720
 
 Iteration  10
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.248305564        -0.0075869             0.0134597
 ============================================================================
 CPU time [min]: 17939.835                   Wall time [min]:  2836.972
 
 Iteration  11
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.254270904        -0.0059653             0.0103470
 ============================================================================
 CPU time [min]: 17952.601                   Wall time [min]:  2839.139
 
 Iteration  12
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.261516838        -0.0072459             0.0064823
 ============================================================================
 CPU time [min]: 17965.284                   Wall time [min]:  2841.292
 
 Iteration  13
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266327280        -0.0048104             0.0031505
 ============================================================================
 CPU time [min]: 17978.038                   Wall time [min]:  2843.473
 
 Iteration  14
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268144134        -0.0018169             0.0015918
 ============================================================================
 CPU time [min]: 17990.788                   Wall time [min]:  2845.642
 
 Iteration  15
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268658680        -0.0005145             0.0010737
 ============================================================================
 CPU time [min]: 18003.700                   Wall time [min]:  2848.158
 
 Iteration  16
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268555799         0.0001029             0.0007354
 ============================================================================
 CPU time [min]: 18016.407                   Wall time [min]:  2850.302
 
 Iteration  17
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268668593        -0.0001128             0.0005536
 ============================================================================
 CPU time [min]: 18029.447                   Wall time [min]:  2852.569
 
 Iteration  18
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268611901         0.0000567             0.0004439
 ============================================================================
 CPU time [min]: 18042.280                   Wall time [min]:  2854.895
 
 Iteration  19
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268696287        -0.0000844             0.0003952
 ============================================================================
 CPU time [min]: 18054.920                   Wall time [min]:  2857.075
 
 Iteration  20
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268715370        -0.0000191             0.0003711
 ============================================================================
 CPU time [min]: 18068.298                   Wall time [min]:  2859.875
 
 Iteration  21
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268730943        -0.0000156             0.0002979
 ============================================================================
 CPU time [min]: 18080.919                   Wall time [min]:  2862.029
 
 Iteration  22
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268714608         0.0000163             0.0002313
 ============================================================================
 CPU time [min]: 18093.617                   Wall time [min]:  2864.176
 
 Iteration  23
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268719978        -0.0000054             0.0001571
 ============================================================================
 CPU time [min]: 18106.292                   Wall time [min]:  2866.376
 
 Iteration  24
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268707317         0.0000127             0.0001251
 ============================================================================
 CPU time [min]: 18118.955                   Wall time [min]:  2868.586
 
 Iteration  25
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268705891         0.0000014             0.0001033
 ============================================================================
 CPU time [min]: 18132.074                   Wall time [min]:  2871.184
 
 Iteration  26
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268697230         0.0000087             0.0000769
 ============================================================================
 CPU time [min]: 18145.122                   Wall time [min]:  2873.650
 
 Iteration  27
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268693752         0.0000035             0.0000575
 ============================================================================
 CPU time [min]: 18158.491                   Wall time [min]:  2876.223
 
 Iteration  28
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268690684         0.0000031             0.0000397
 ============================================================================
 CPU time [min]: 18171.249                   Wall time [min]:  2878.368
 
 Iteration  29
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268699063        -0.0000084             0.0000226
 ============================================================================
 CPU time [min]: 18184.344                   Wall time [min]:  2880.982
 
 Iteration  30
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268705771        -0.0000067             0.0000132
 ============================================================================
 CPU time [min]: 18197.635                   Wall time [min]:  2883.700
 
 Iteration  31
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268708228        -0.0000025             0.0000088
 ============================================================================
 CPU time [min]: 18210.259                   Wall time [min]:  2885.888
 
 Iteration  32
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268709119        -0.0000009             0.0000069
 ============================================================================
 CPU time [min]: 18223.141                   Wall time [min]:  2888.226
 
 Iteration  33
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268709933        -0.0000008             0.0000060
 ============================================================================
 CPU time [min]: 18235.710                   Wall time [min]:  2890.363
 
 Iteration  34
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268710163        -0.0000002             0.0000054
 ============================================================================
 CPU time [min]: 18248.536                   Wall time [min]:  2892.513
 
 Iteration  35
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268709287         0.0000009             0.0000047
 ============================================================================
 CPU time [min]: 18261.218                   Wall time [min]:  2894.661
 
 Iteration  36
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268707459         0.0000018             0.0000039
 ============================================================================
 CPU time [min]: 18273.905                   Wall time [min]:  2896.855
 
 Iteration  37
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268706934         0.0000005             0.0000034
 ============================================================================
 CPU time [min]: 18286.608                   Wall time [min]:  2898.994
 
 Iteration  38
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268707163        -0.0000002             0.0000026
 ============================================================================
 CPU time [min]: 18299.294                   Wall time [min]:  2901.123
 
 Iteration  39
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268707779        -0.0000006             0.0000018
 ============================================================================
 CPU time [min]: 18311.988                   Wall time [min]:  2903.263
 
 Iteration  40
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268708098        -0.0000003             0.0000013
 ============================================================================
 CPU time [min]: 18324.910                   Wall time [min]:  2905.668
 
 Iteration  41
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268708221        -0.0000001             0.0000010
 ============================================================================
 CPU time [min]: 18337.509                   Wall time [min]:  2907.787
 
 Iteration  42
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268708274        -0.0000001             0.0000008
 ============================================================================
 CPU time [min]: 18350.096                   Wall time [min]:  2909.934
 
 The CC2 iteration has converged in 42 steps.
 
 Final result in atomic units for root  7:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total MP2 energy:              -7713.222507991280
 MP2 correlation energy:           -6.531053064450
 Total CC2 energy:              -7714.268708274347
 CC2 correlation energy:           -7.577253347517
 
 ============================================================================
 
 Calculate intermediates and store those on disk
 for excited state calculations...
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 ============================================================================
 
 Projection
 
 Overlap of the k-th CIS EV with the previous second order method EVs:
 -0.000412    1
  0.006717    2
  0.064772    3
 -0.038052    4
 -0.078888    5
 -0.003477    6
 
 Second order method overlap matrix:
   1.0000000  -0.0390694  -0.0002319  -0.0069252  -0.0144578   0.0250626
  -0.0390694   1.0000000   0.0040512   0.0040154   0.0053004   0.0445719
  -0.0002319   0.0040512   1.0000000   0.0046876   0.0211970   0.0171967
  -0.0069252   0.0040154   0.0046876   1.0000000   0.5090275   0.2416813
  -0.0144578   0.0053004   0.0211970   0.5090275   1.0000000   0.2905122
   0.0250626   0.0445719   0.0171967   0.2416813   0.2905122   1.0000000
 
 Calculate pre-optimized initial guesses for cc2 calculations
 Incore algorithm
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.317562  1
 
 Threshold for this macro iteration:   0.1844356902
 
                       Excitation           Energy                Norm of
 Iteration  1         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.317562123         0.1844357             0.1523009
 ============================================================================
  1/ 1 states have converged.
 
 CPU time [min]: 18388.314                   Wall time [min]:  2916.442
 
 
 The micro iteration of pre-optimization has converged in  1 steps.
 
 
 ============================================================================
 Restart
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.289462  1
 
 Threshold for this macro iteration:   0.0281005750
 
                       Excitation           Energy                Norm of
 Iteration  2         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.289461548        -0.0281006             0.1699675
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 18413.758                   Wall time [min]:  2920.824
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.231756     0.071524  1
     0.973271     0.301713  2
 
                       Excitation           Energy                Norm of
 Iteration  3         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.301713335         0.0122518             0.1749969
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 18439.849                   Wall time [min]:  2925.898
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.104227     0.054673  1
     0.342349     0.122251  2
     0.935771     0.314497  3
 
                       Excitation           Energy                Norm of
 Iteration  4         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.314497209         0.0127839             0.1801109
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 18464.942                   Wall time [min]:  2930.171
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.080428     0.054205  1
     0.244033     0.122170  2
     0.410457     0.126922  3
     0.860019     0.350011  4
 
                       Excitation           Energy                Norm of
 Iteration  5         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.350011431         0.0355142             0.1891166
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 18490.147                   Wall time [min]:  2934.487
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.078854     0.054207  1
     0.289788     0.121827  2
     0.402493     0.126749  3
     0.237084     0.192337  4
     0.836790     0.352544  5
 
                       Excitation           Energy                Norm of
 Iteration  6         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.352544493         0.0025331             0.1988588
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 18515.493                   Wall time [min]:  2938.853
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.077291     0.054145  1
     0.351150     0.121433  2
     0.347614     0.125541  3
     0.228702     0.193224  4
     0.096176     0.199383  5
     0.834915     0.353342  6
 
                       Excitation           Energy                Norm of
 Iteration  7         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.353342213         0.0007977             0.1986914
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 18541.009                   Wall time [min]:  2943.470
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.077370     0.054037  1
     0.344473     0.121405  2
     0.345214     0.125610  3
     0.171202     0.190691  4
     0.001521     0.197488  5
     0.117688     0.213751  6
     0.832263     0.353861  7
 
                       Excitation           Energy                Norm of
 Iteration  8         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.353860998         0.0005188             0.1984037
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 18566.400                   Wall time [min]:  2947.777
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.076331     0.054038  1
     0.452243     0.119297  2
     0.201234     0.124405  3
     0.295812     0.180093  4
     0.017825     0.197920  5
     0.087830     0.213866  6
     0.032150     0.215358  7
     0.824547     0.354614  8
 
                       Excitation           Energy                Norm of
 Iteration  9         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.354614326         0.0007533             0.2025260
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 18591.639                   Wall time [min]:  2952.113
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.076171     0.054036  1
     0.459431     0.119126  2
     0.182761     0.124199  3
     0.276363     0.177943  4
     0.080269     0.194817  5
     0.029776     0.203410  6
     0.100010     0.214599  7
     0.033844     0.215389  8
     0.822217     0.355002  9
 
                       Excitation           Energy                Norm of
 Iteration 10         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.355002318         0.0003880             0.2027230
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 18616.982                   Wall time [min]:  2956.416
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.075650     0.054034  1
     0.467914     0.118639  2
     0.152939     0.124023  3
     0.305550     0.174235  4
     0.030786     0.192836  5
     0.064226     0.196937  6
     0.038901     0.208679  7
     0.133641     0.214352  8
     0.002549     0.218331  9
     0.821765     0.355045 10
 
                       Excitation           Energy                Norm of
 Iteration 11         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.355044807         0.0000425             0.2031923
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 18642.522                   Wall time [min]:  2960.925
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.075356     0.054032  1
     0.491481     0.118547  2
     0.156648     0.123572  3
     0.284637     0.174502  4
     0.079046     0.191134  5
     0.033310     0.193549  6
     0.021930     0.207749  7
     0.039644     0.208549  8
     0.148825     0.214871  9
     0.071358     0.222950 10
     0.796181     0.360741 11
 
                       Excitation           Energy                Norm of
 Iteration 12         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.360741340         0.0056965             0.2091655
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 18667.969                   Wall time [min]:  2965.306
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.075372     0.054032  1
     0.501379     0.118334  2
     0.144071     0.123308  3
     0.284276     0.174507  4
     0.091374     0.188941  5
     0.019019     0.193255  6
     0.068246     0.206482  7
     0.047181     0.207973  8
     0.099126     0.211654  9
     0.000370     0.219355 10
     0.025221     0.233272 11
     0.789652     0.363286 12
 
                       Excitation           Energy                Norm of
 Iteration 13         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.363286458         0.0025451             0.2111382
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 18693.367                   Wall time [min]:  2969.634
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.075393     0.054025  1
     0.501996     0.118480  2
     0.159336     0.123328  3
     0.267609     0.174712  4
     0.096765     0.187473  5
     0.017076     0.193272  6
     0.071157     0.205786  7
     0.049005     0.207975  8
     0.100723     0.211684  9
     0.000279     0.219293 10
     0.043221     0.229824 11
     0.018092     0.233398 12
     0.784261     0.364610 13
 
                       Excitation           Energy                Norm of
 Iteration 14         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.364609977         0.0013235             0.2135046
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 18718.561                   Wall time [min]:  2973.927
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.075486     0.053984  1
     0.501651     0.118415  2
     0.156382     0.123320  3
     0.262593     0.174702  4
     0.094656     0.187551  5
     0.016519     0.193225  6
     0.062387     0.204372  7
     0.024322     0.207544  8
     0.103709     0.210974  9
     0.037060     0.220395 10
     0.002724     0.220395 11
     0.036106     0.229859 12
     0.006644     0.233467 13
     0.783277     0.364876 14
 
                       Excitation           Energy                Norm of
 Iteration 15         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.364876147         0.0002662             0.2140831
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 18743.852                   Wall time [min]:  2978.254
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.076212     0.053934  1
     0.501654     0.118206  2
     0.148147     0.123294  3
     0.265575     0.174097  4
     0.113149     0.186955  5
     0.017146     0.192970  6
     0.064312     0.203932  7
     0.031179     0.207280  8
     0.094928     0.210419  9
     0.071678     0.215910 10
     0.008654     0.220593 11
     0.045160     0.220593 12
     0.051973     0.230404 13
     0.011902     0.233631 14
     0.781278     0.365259 15
 
                       Excitation           Energy                Norm of
 Iteration 16         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.365259385         0.0003832             0.2147651
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 18769.435                   Wall time [min]:  2982.584
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.076109     0.053887  1
     0.501835     0.118230  2
     0.151071     0.123303  3
     0.083493     0.161798  4
     0.265841     0.174080  5
     0.106009     0.186885  6
     0.016244     0.193010  7
     0.067796     0.203964  8
     0.011033     0.207216  9
     0.090684     0.209620 10
     0.044815     0.215991 11
     0.008583     0.219020 12
     0.001239     0.229586 13
     0.077538     0.231404 14
     0.003662     0.234087 15
     0.781295     0.365283 16
 
                       Excitation           Energy                Norm of
 Iteration 17         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.365282555         0.0000232             0.2148336
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 18794.943                   Wall time [min]:  2986.870
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.076232     0.053876  1
     0.501584     0.118161  2
     0.147089     0.123293  3
     0.034402     0.155408  4
     0.266461     0.173986  5
     0.107788     0.186098  6
     0.014686     0.192981  7
     0.046714     0.203725  8
     0.056251     0.205708  9
     0.089228     0.209439 10
     0.022410     0.212918 11
     0.032831     0.218202 12
     0.041376     0.225311 13
     0.001728     0.229659 14
     0.080207     0.231464 15
     0.057437     0.240983 16
     0.776683     0.366031 17
 
                       Excitation           Energy                Norm of
 Iteration 18         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.366031004         0.0007484             0.2160096
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 18820.497                   Wall time [min]:  2991.193
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.075970     0.053863  1
     0.503610     0.118111  2
     0.143663     0.123204  3
     0.034682     0.155009  4
     0.239534     0.173447  5
     0.136403     0.184782  6
     0.007994     0.190927  7
     0.082815     0.200560  8
     0.011882     0.204585  9
     0.006773     0.208169 10
     0.089245     0.209670 11
     0.036515     0.216128 12
     0.029908     0.218203 13
     0.028039     0.225586 14
     0.004587     0.229654 15
     0.056289     0.237874 16
     0.072106     0.241314 17
     0.776736     0.366242 18
 
                       Excitation           Energy                Norm of
 Iteration 19         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.366242151         0.0002111             0.2163573
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 18845.884                   Wall time [min]:  2995.524
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.076015     0.053794  1
     0.504678     0.118258  2
     0.159032     0.123214  3
     0.042068     0.154839  4
     0.233564     0.173518  5
     0.126765     0.184911  6
     0.005898     0.187035  7
     0.066364     0.199847  8
     0.030658     0.203329  9
     0.031578     0.206677 10
     0.084756     0.209723 11
     0.037221     0.216129 12
     0.043916     0.217631 13
     0.016759     0.223169 14
     0.012689     0.229640 15
     0.102247     0.231864 16
     0.067408     0.241263 17
     0.028982     0.244380 18
     0.767262     0.368422 19
 
                       Excitation           Energy                Norm of
 Iteration 20         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.368422213         0.0021801             0.2194311
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 18871.184                   Wall time [min]:  2999.847
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.075998     0.053794  1
     0.505341     0.117952  2
     0.143411     0.123112  3
     0.040666     0.154704  4
     0.224534     0.173355  5
     0.146674     0.183719  6
     0.009852     0.186994  7
     0.066719     0.199435  8
     0.027256     0.203136  9
     0.031817     0.206490 10
     0.062876     0.208895 11
     0.042132     0.215504 12
     0.044327     0.217273 13
     0.019666     0.223121 14
     0.018389     0.229584 15
     0.085057     0.231185 16
     0.097519     0.240707 17
     0.013133     0.241972 18
     0.038112     0.244542 19
     0.767588     0.368445 20
 
                       Excitation           Energy                Norm of
 Iteration 21         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.368444976         0.0000228             0.2195463
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 18896.474                   Wall time [min]:  3004.141
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.076074     0.053792  1
     0.504035     0.117743  2
     0.135677     0.123098  3
     0.039311     0.154655  4
     0.224053     0.173329  5
     0.148035     0.183484  6
     0.010691     0.186979  7
     0.065367     0.199286  8
     0.024974     0.203093  9
     0.033863     0.206313 10
     0.031731     0.207770 11
     0.060678     0.214370 12
     0.046082     0.217201 13
     0.015856     0.223000 14
     0.018186     0.229581 15
     0.041143     0.230693 16
     0.102816     0.231668 17
     0.087909     0.241035 18
     0.005194     0.242135 19
     0.036462     0.244665 20
     0.767656     0.368433 21
 
                       Excitation           Energy                Norm of
 Iteration 22         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.368432942        -0.0000120             0.2195443
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 18922.122                   Wall time [min]:  3008.728
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.076396     0.053789  1
     0.490647     0.115928  2
     0.082108     0.122971  3
     0.026040     0.154106  4
     0.213654     0.172880  5
     0.146051     0.180518  6
     0.013680     0.186940  7
     0.004317     0.193825  8
     0.049571     0.201354  9
     0.033374     0.203167 10
     0.022907     0.206740 11
     0.102494     0.212349 12
     0.047559     0.217172 13
     0.014118     0.222950 14
     0.018480     0.229585 15
     0.029482     0.230500 16
     0.105461     0.231668 17
     0.070679     0.233408 18
     0.084345     0.241168 19
     0.003242     0.242140 20
     0.038842     0.245002 21
     0.768276     0.368378 22
 
                       Excitation           Energy                Norm of
 Iteration 23         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.368377863        -0.0000551             0.2196962
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 18947.583                   Wall time [min]:  3013.054
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.075637     0.053711  1
     0.491972     0.115869  2
     0.079472     0.122910  3
     0.023272     0.153934  4
     0.209965     0.171763  5
     0.108595     0.180135  6
     0.030578     0.186680  7
     0.127257     0.189566  8
     0.069489     0.195990  9
     0.018100     0.201840 10
     0.036612     0.203215 11
     0.003155     0.207298 12
     0.097934     0.212371 13
     0.055497     0.217305 14
     0.006986     0.222975 15
     0.018832     0.229590 16
     0.080432     0.231111 17
     0.006647     0.232694 18
     0.085882     0.237290 19
     0.075404     0.241820 20
     0.044466     0.242603 21
     0.036719     0.245044 22
     0.764646     0.369403 23
 
                       Excitation           Energy                Norm of
 Iteration 24         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.369403458         0.0010256             0.2207188
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 18973.048                   Wall time [min]:  3017.368
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.077294     0.053064  1
     0.459224     0.113987  2
     0.070564     0.122985  3
     0.023175     0.153931  4
     0.192919     0.168562  5
     0.030261     0.178907  6
     0.033141     0.186627  7
     0.035792     0.187585  8
     0.096136     0.193552  9
     0.143497     0.200727 10
     0.017643     0.202630 11
     0.101409     0.203908 12
     0.047786     0.211753 13
     0.008708     0.217131 14
     0.133596     0.219880 15
     0.149270     0.229001 16
     0.020784     0.229607 17
     0.003853     0.232658 18
     0.061165     0.236892 19
     0.104237     0.239995 20
     0.063633     0.241792 21
     0.015980     0.243743 22
     0.211353     0.256151 23
     0.741101     0.375049 24
 
                       Excitation           Energy                Norm of
 Iteration 25         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.375049312         0.0056459             0.2233564
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 18998.543                   Wall time [min]:  3021.662
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.077573     0.052980  1
     0.450106     0.113448  2
     0.070659     0.122984  3
     0.009308     0.148183  4
     0.183751     0.168527  5
     0.019073     0.178847  6
     0.031757     0.186623  7
     0.040333     0.187565  8
     0.113978     0.193147  9
     0.145654     0.199843 10
     0.002118     0.202637 11
     0.091846     0.204230 12
     0.038808     0.206034 13
     0.027225     0.212681 14
     0.035901     0.218204 15
     0.127651     0.220127 16
     0.026858     0.229599 17
     0.126618     0.230128 18
     0.000187     0.232664 19
     0.041477     0.237390 20
     0.103186     0.240023 21
     0.064261     0.241797 22
     0.011882     0.243897 23
     0.228715     0.257674 24
     0.733887     0.376767 25
 
                       Excitation           Energy                Norm of
 Iteration 26         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.376766608         0.0017173             0.2246295
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 19023.966                   Wall time [min]:  3025.948
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.075519     0.052878  1
     0.436396     0.111081  2
     0.048156     0.122917  3
     0.020084     0.148002  4
     0.171657     0.168184  5
     0.020831     0.177843  6
     0.038855     0.186247  7
     0.042275     0.187510  8
     0.101171     0.192767  9
     0.102629     0.199439 10
     0.174609     0.201336 11
     0.113328     0.203640 12
     0.038949     0.205949 13
     0.048203     0.212650 14
     0.072591     0.216828 15
     0.092998     0.219761 16
     0.167456     0.223137 17
     0.106835     0.230044 18
     0.112138     0.230935 19
     0.020435     0.233369 20
     0.031202     0.237324 21
     0.071541     0.241007 22
     0.114511     0.242125 23
     0.102314     0.245672 24
     0.231775     0.257623 25
     0.727375     0.378455 26
 
                       Excitation           Energy                Norm of
 Iteration 27         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.378455033         0.0016884             0.2263884
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 19050.066                   Wall time [min]:  3030.879
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.074188     0.052849  1
     0.421764     0.108170  2
     0.022959     0.122791  3
     0.021118     0.148009  4
     0.146837     0.168054  5
     0.059004     0.177510  6
     0.037899     0.182850  7
     0.038842     0.186247  8
     0.120637     0.192188  9
     0.102879     0.199270 10
     0.177110     0.201374 11
     0.112614     0.203637 12
     0.023761     0.205769 13
     0.033519     0.212540 14
     0.043243     0.216707 15
     0.125683     0.219432 16
     0.173974     0.222962 17
     0.078079     0.229688 18
     0.103736     0.230960 19
     0.015929     0.233073 20
     0.119972     0.237461 21
     0.165770     0.238425 22
     0.070908     0.241814 23
     0.109147     0.245755 24
     0.064708     0.247836 25
     0.264874     0.260360 26
     0.712396     0.382215 27
 
                       Excitation           Energy                Norm of
 Iteration 28         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.382215185         0.0037602             0.2286189
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 19075.551                   Wall time [min]:  3035.166
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.074510     0.052835  1
     0.413576     0.107412  2
     0.002887     0.121713  3
     0.022893     0.147948  4
     0.134361     0.167350  5
     0.093630     0.175277  6
     0.040147     0.182875  7
     0.041199     0.186201  8
     0.127219     0.191983  9
     0.097336     0.199222 10
     0.186043     0.200818 11
     0.091840     0.203449 12
     0.008224     0.205657 13
     0.025610     0.212423 14
     0.038287     0.216701 15
     0.129575     0.218941 16
     0.178016     0.222970 17
     0.070124     0.227895 18
     0.094644     0.230965 19
     0.014067     0.233068 20
     0.013642     0.237311 21
     0.127508     0.237311 22
     0.058248     0.240357 23
     0.098967     0.242870 24
     0.082521     0.245607 25
     0.056993     0.251626 26
     0.255546     0.261351 27
     0.711800     0.382305 28
 
                       Excitation           Energy                Norm of
 Iteration 29         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.382304661         0.0000895             0.2286947
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 19101.718                   Wall time [min]:  3040.066
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.074787     0.052828  1
     0.412885     0.107111  2
     0.007949     0.121581  3
     0.024678     0.147957  4
     0.136067     0.167127  5
     0.089549     0.174123  6
     0.010771     0.182182  7
     0.029670     0.186117  8
     0.139582     0.191761  9
     0.111779     0.199152 10
     0.188330     0.200706 11
     0.095867     0.203259 12
     0.001108     0.205524 13
     0.025707     0.212422 14
     0.013077     0.216463 15
     0.146567     0.218660 16
     0.175008     0.222853 17
     0.052262     0.226269 18
     0.114225     0.230593 19
     0.014627     0.233067 20
     0.132787     0.235838 21
     0.071655     0.237116 22
     0.126711     0.240134 23
     0.065311     0.240612 24
     0.058004     0.244468 25
     0.081257     0.245622 26
     0.098915     0.256627 27
     0.221804     0.261541 28
     0.710197     0.382837 29
 
                       Excitation           Energy                Norm of
 Iteration 30         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.382837411         0.0005327             0.2289312
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 19127.317                   Wall time [min]:  3044.624
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.075261     0.052796  1
     0.400844     0.105943  2
     0.024563     0.121315  3
     0.025869     0.147948  4
     0.117409     0.166317  5
     0.105800     0.173543  6
     0.009876     0.182085  7
     0.027685     0.185973  8
     0.138035     0.191737  9
     0.121530     0.198875 10
     0.191271     0.200729 11
     0.092410     0.203255 12
     0.009573     0.205447 13
     0.005519     0.212231 14
     0.021742     0.216276 15
     0.166221     0.218226 16
     0.049923     0.221923 17
     0.161688     0.223084 18
     0.060560     0.226395 19
     0.122987     0.230705 20
     0.008679     0.233179 21
     0.136742     0.235840 22
     0.068362     0.237369 23
     0.096838     0.240162 24
     0.122577     0.242070 25
     0.080935     0.245622 26
     0.070397     0.256789 27
     0.154754     0.258934 28
     0.161728     0.262922 29
     0.703100     0.384822 30
 
                       Excitation           Energy                Norm of
 Iteration 31         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.384822427         0.0019850             0.2304256
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 19152.871                   Wall time [min]:  3048.993
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.075342     0.052787  1
     0.396302     0.105547  2
     0.021633     0.121280  3
     0.024913     0.147942  4
     0.095432     0.165676  5
     0.119407     0.172965  6
     0.008629     0.182062  7
     0.033006     0.185211  8
     0.138072     0.191744  9
     0.094215     0.198196 10
     0.190703     0.200799 11
     0.150335     0.201302 12
     0.005501     0.205382 13
     0.015485     0.211633 14
     0.006517     0.216405 15
     0.031903     0.216918 16
     0.159922     0.218184 17
     0.176163     0.223077 18
     0.041392     0.226336 19
     0.171251     0.229504 20
     0.011768     0.232986 21
     0.129725     0.235114 22
     0.084615     0.236309 23
     0.111751     0.238033 24
     0.128477     0.240064 25
     0.098840     0.242427 26
     0.072927     0.245809 27
     0.148580     0.256578 28
     0.206449     0.261699 29
     0.053929     0.264612 30
     0.701909     0.385447 31
 
                       Excitation           Energy                Norm of
 Iteration 32         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.385447446         0.0006250             0.2311326
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 19178.316                   Wall time [min]:  3053.277
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.075341     0.052787  1
     0.396198     0.105533  2
     0.020925     0.121237  3
     0.024832     0.147941  4
     0.095198     0.165606  5
     0.116340     0.172862  6
     0.030071     0.176785  7
     0.026467     0.184929  8
     0.019896     0.185427  9
     0.138416     0.191759 10
     0.094264     0.198294 11
     0.190104     0.200816 12
     0.152507     0.201283 13
     0.004545     0.205390 14
     0.010028     0.211748 15
     0.018274     0.216334 16
     0.020114     0.217935 17
     0.081161     0.218339 18
     0.174675     0.223177 19
     0.042652     0.226423 20
     0.172513     0.229571 21
     0.012056     0.233022 22
     0.147411     0.235377 23
     0.060273     0.236758 24
     0.113059     0.238271 25
     0.150822     0.240203 26
     0.086599     0.242483 27
     0.065265     0.245876 28
     0.144379     0.256655 29
     0.207391     0.261730 30
     0.057187     0.264649 31
     0.701717     0.385507 32
 
                       Excitation           Energy                Norm of
 Iteration 33         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.385507191         0.0000597             0.2311770
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 19203.870                   Wall time [min]:  3057.642
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.075315     0.052784  1
     0.388926     0.105131  2
     0.021128     0.121239  3
     0.024288     0.147934  4
     0.061398     0.163841  5
     0.129972     0.172148  6
     0.030385     0.176778  7
     0.022190     0.184299  8
     0.007813     0.185097  9
     0.156046     0.191886 10
     0.152832     0.197039 11
     0.201514     0.199843 12
     0.147228     0.201344 13
     0.011473     0.205174 14
     0.012763     0.211742 15
     0.070890     0.212114 16
     0.004122     0.216587 17
     0.147268     0.218051 18
     0.068784     0.220798 19
     0.097062     0.225050 20
     0.187638     0.229388 21
     0.056203     0.230693 22
     0.001653     0.233272 23
     0.147664     0.235422 24
     0.113852     0.238274 25
     0.139451     0.240224 26
     0.019752     0.241709 27
     0.103765     0.243021 28
     0.116087     0.254708 29
     0.117240     0.256995 30
     0.205425     0.261657 31
     0.020447     0.267641 32
     0.700477     0.385953 33
 
                       Excitation           Energy                Norm of
 Iteration 34         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.385953032         0.0004458             0.2319388
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 19229.452                   Wall time [min]:  3062.085
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.075315     0.052784  1
     0.388666     0.105095  2
     0.019613     0.121121  3
     0.024181     0.147929  4
     0.060724     0.163779  5
     0.129871     0.172146  6
     0.030209     0.176772  7
     0.015993     0.182950  8
     0.009426     0.185092  9
     0.152395     0.191858 10
     0.126840     0.195419 11
     0.220229     0.199654 12
     0.142298     0.201240 13
     0.018169     0.205066 14
     0.045224     0.211590 15
     0.026975     0.211819 16
     0.127217     0.214272 17
     0.006600     0.216583 18
     0.045888     0.220802 19
     0.055039     0.224581 20
     0.064329     0.225003 21
     0.198976     0.229302 22
     0.018461     0.231881 23
     0.031880     0.233947 24
     0.130535     0.235813 25
     0.053152     0.240572 26
     0.072052     0.240572 27
     0.096665     0.242060 28
     0.127896     0.251317 29
     0.106343     0.256782 30
     0.116050     0.258593 31
     0.139503     0.263998 32
     0.012544     0.267762 33
     0.699076     0.386394 34
 
                       Excitation           Energy                Norm of
 Iteration 35         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.386393691         0.0004407             0.2325369
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 19255.205                   Wall time [min]:  3066.714
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.077241     0.052666  1
     0.339016     0.099537  2
     0.049552     0.120938  3
     0.032506     0.147882  4
     0.044698     0.160440  5
     0.152386     0.171560  6
     0.024297     0.176618  7
     0.011370     0.182175  8
     0.022899     0.184966  9
     0.187380     0.192069 10
     0.200620     0.194785 11
     0.243145     0.198636 12
     0.135109     0.201302 13
     0.003684     0.204838 14
     0.070550     0.207259 15
     0.019016     0.211818 16
     0.169449     0.213676 17
     0.005021     0.216298 18
     0.008251     0.220457 19
     0.114092     0.221769 20
     0.169779     0.224791 21
     0.198397     0.227466 22
     0.123964     0.229788 23
     0.055618     0.232272 24
     0.011202     0.233997 25
     0.077255     0.236604 26
     0.055662     0.240570 27
     0.059232     0.240570 28
     0.096458     0.242060 29
     0.089755     0.252911 30
     0.109649     0.256832 31
     0.115615     0.259029 32
     0.131113     0.264440 33
     0.002780     0.270006 34
     0.691312     0.389651 35
 
                       Excitation           Energy                Norm of
 Iteration 36         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.389650964         0.0032573             0.2357597
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 19280.585                   Wall time [min]:  3070.987
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.076864     0.052580  1
     0.337676     0.099469  2
     0.044346     0.120563  3
     0.031932     0.147886  4
     0.045750     0.160419  5
     0.150695     0.171529  6
     0.022399     0.176605  7
     0.012350     0.182164  8
     0.021923     0.184956  9
     0.188874     0.192078 10
     0.205644     0.194797 11
     0.245155     0.198601 12
     0.137741     0.201388 13
     0.084370     0.202181 14
     0.062304     0.206244 15
     0.066763     0.210759 16
     0.039542     0.211893 17
     0.135975     0.214380 18
     0.008158     0.216331 19
     0.009878     0.220553 20
     0.198171     0.224457 21
     0.082314     0.226083 22
     0.234869     0.228554 23
     0.035633     0.231978 24
     0.052328     0.233793 25
     0.115720     0.234530 26
     0.064512     0.240621 27
     0.057800     0.240621 28
     0.116096     0.241861 29
     0.133538     0.246855 30
     0.101119     0.256077 31
     0.053737     0.256077 32
     0.116190     0.259119 33
     0.135773     0.264733 34
     0.012673     0.270351 35
     0.687939     0.391398 36
 
                       Excitation           Energy                Norm of
 Iteration 37         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.391397821         0.0017469             0.2362204
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 19306.726                   Wall time [min]:  3076.005
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.077080     0.052573  1
     0.336844     0.099235  2
     0.043645     0.120561  3
     0.032438     0.147882  4
     0.047306     0.160377  5
     0.151029     0.171512  6
     0.022403     0.176605  7
     0.012479     0.182136  8
     0.021795     0.184948  9
     0.188936     0.192077 10
     0.204942     0.194790 11
     0.245213     0.198594 12
     0.137117     0.201381 13
     0.084436     0.202180 14
     0.062473     0.206244 15
     0.065482     0.210733 16
     0.036176     0.211892 17
     0.137268     0.214373 18
     0.008899     0.216328 19
     0.003013     0.220376 20
     0.199007     0.224439 21
     0.080563     0.226070 22
     0.236001     0.228532 23
     0.035530     0.231899 24
     0.045378     0.233701 25
     0.113962     0.234533 26
     0.029433     0.240567 27
     0.082455     0.240567 28
     0.120128     0.241841 29
     0.133728     0.246853 30
     0.005241     0.248190 31
     0.086496     0.256197 32
     0.063329     0.256197 33
     0.132899     0.259205 34
     0.131223     0.264822 35
     0.012635     0.270352 36
     0.687515     0.391490 37
 
                       Excitation           Energy                Norm of
 Iteration 38         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.391490464         0.0000926             0.2363010
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 19332.109                   Wall time [min]:  3080.327
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.077423     0.052550  1
     0.334880     0.098853  2
     0.041209     0.120529  3
     0.032096     0.147881  4
     0.049515     0.160329  5
     0.150069     0.171507  6
     0.023912     0.176589  7
     0.006641     0.182021  8
     0.025337     0.184912  9
     0.193368     0.192024 10
     0.205839     0.194775 11
     0.243825     0.198645 12
     0.039529     0.200473 13
     0.077474     0.201153 14
     0.044866     0.205929 15
     0.069152     0.209270 16
     0.010722     0.211718 17
     0.146170     0.214311 18
     0.010259     0.216326 19
     0.005275     0.220368 20
     0.197219     0.224323 21
     0.074825     0.225042 22
     0.248814     0.228136 23
     0.038061     0.231209 24
     0.048737     0.233118 25
     0.075802     0.234273 26
     0.098406     0.240195 27
     0.151731     0.240589 28
     0.114084     0.241598 29
     0.094062     0.246780 30
     0.073773     0.247357 31
     0.036455     0.248649 32
     0.061791     0.255783 33
     0.136300     0.258022 34
     0.128273     0.259254 35
     0.128087     0.265050 36
     0.011748     0.270365 37
     0.687002     0.391691 38
 
                       Excitation           Energy                Norm of
 Iteration 39         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.391690653         0.0002002             0.2363547
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 19357.697                   Wall time [min]:  3084.670
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.077455     0.052532  1
     0.334338     0.098789  2
     0.040485     0.120510  3
     0.032015     0.147882  4
     0.048760     0.160327  5
     0.150219     0.171473  6
     0.023758     0.176589  7
     0.007242     0.182022  8
     0.029151     0.184779  9
     0.183922     0.191648 10
     0.208186     0.194646 11
     0.236765     0.198287 12
     0.133499     0.199887 13
     0.076830     0.201148 14
     0.045736     0.205874 15
     0.068627     0.209265 16
     0.010705     0.211659 17
     0.142133     0.214262 18
     0.007878     0.216318 19
     0.002265     0.220344 20
     0.181123     0.224178 21
     0.124242     0.224881 22
     0.243241     0.227971 23
     0.029144     0.231196 24
     0.049554     0.233120 25
     0.080263     0.234283 26
     0.115495     0.238381 27
     0.221141     0.240715 28
     0.115075     0.241586 29
     0.028764     0.244886 30
     0.129389     0.247092 31
     0.020746     0.248369 32
     0.114857     0.255537 33
     0.087207     0.255537 34
     0.136500     0.259123 35
     0.037759     0.262897 36
     0.122680     0.265433 37
     0.001071     0.270913 38
     0.684902     0.392363 39
 
                       Excitation           Energy                Norm of
 Iteration 40         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.392363239         0.0006726             0.2368806
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 19383.550                   Wall time [min]:  3089.148
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.077799     0.052504  1
     0.326663     0.097731  2
     0.037565     0.120482  3
     0.032875     0.147878  4
     0.060381     0.160241  5
     0.151089     0.171471  6
     0.017527     0.176478  7
     0.000285     0.181930  8
     0.028813     0.184779  9
     0.188223     0.191661 10
     0.221937     0.194714 11
     0.136448     0.198248 12
     0.137199     0.198248 13
     0.088037     0.201187 14
     0.037845     0.205758 15
     0.070467     0.209185 16
     0.007595     0.211377 17
     0.115042     0.213908 18
     0.064298     0.215495 19
     0.061294     0.219824 20
     0.182686     0.222872 21
     0.114900     0.224881 22
     0.077824     0.226297 23
     0.216387     0.227991 24
     0.021377     0.232233 25
     0.051380     0.233211 26
     0.106362     0.234566 27
     0.169160     0.240877 28
     0.039514     0.240877 29
     0.141248     0.243868 30
     0.067819     0.244932 31
     0.083571     0.247349 32
     0.065534     0.255524 33
     0.127543     0.255524 34
     0.139660     0.257373 35
     0.034701     0.262178 36
     0.077266     0.263912 37
     0.088630     0.266440 38
     0.001393     0.271000 39
     0.678988     0.394702 40
 
                       Excitation           Energy                Norm of
 Iteration 41         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.394701978         0.0023387             0.2390402
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 19409.947                   Wall time [min]:  3094.164
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.077839     0.052501  1
     0.326623     0.097732  2
     0.037565     0.120482  3
     0.033129     0.147845  4
     0.060747     0.160204  5
     0.150704     0.171432  6
     0.014655     0.176394  7
     0.004254     0.181604  8
     0.029286     0.184778  9
     0.190323     0.191671 10
     0.222024     0.194482 11
     0.143695     0.198151 12
     0.086555     0.198151 13
     0.084592     0.201176 14
     0.031344     0.205734 15
     0.071022     0.209182 16
     0.019622     0.211137 17
     0.118804     0.213778 18
     0.065068     0.215471 19
     0.063150     0.219819 20
     0.174345     0.222869 21
     0.141228     0.224782 22
     0.095534     0.225748 23
     0.215127     0.227981 24
     0.127751     0.229987 25
     0.051618     0.233166 26
     0.105232     0.234550 27
     0.061259     0.240815 28
     0.178985     0.240815 29
     0.157260     0.242401 30
     0.001115     0.244834 31
     0.125381     0.245886 32
     0.017851     0.254380 33
     0.127001     0.255728 34
     0.084207     0.255728 35
     0.172514     0.258777 36
     0.035784     0.263143 37
     0.118453     0.265062 38
     0.011184     0.270184 39
     0.000421     0.271150 40
     0.678417     0.394857 41
 
                       Excitation           Energy                Norm of
 Iteration 42         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.394857237         0.0001553             0.2394204
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 19435.610                   Wall time [min]:  3098.544
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.077584     0.052496  1
     0.317777     0.096562  2
     0.038250     0.120484  3
     0.038016     0.147770  4
     0.078702     0.159630  5
     0.153985     0.171300  6
     0.014650     0.176383  7
     0.002063     0.181385  8
     0.028952     0.184776  9
     0.189789     0.191669 10
     0.211166     0.194329 11
     0.197084     0.197921 12
     0.126055     0.197921 13
     0.084442     0.201149 14
     0.031551     0.205734 15
     0.036906     0.209073 16
     0.065695     0.210433 17
     0.130521     0.213484 18
     0.063177     0.215492 19
     0.013297     0.219303 20
     0.196487     0.222096 21
     0.070083     0.224587 22
     0.098458     0.224893 23
     0.230792     0.227735 24
     0.070490     0.229172 25
     0.119087     0.231671 26
     0.099101     0.234485 27
     0.145610     0.238844 28
     0.011907     0.240572 29
     0.212708     0.241777 30
     0.105601     0.244747 31
     0.119124     0.244881 32
     0.116156     0.251696 33
     0.063468     0.254759 34
     0.125524     0.256015 35
     0.076165     0.257231 36
     0.171269     0.258813 37
     0.089298     0.264608 38
     0.094962     0.265148 39
     0.003636     0.270574 40
     0.002639     0.271316 41
     0.675468     0.396016 42
 
                       Excitation           Energy                Norm of
 Iteration 43         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.396016216         0.0011590             0.2412471
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 19461.397                   Wall time [min]:  3102.871
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.074764     0.052225  1
     0.317012     0.095663  2
     0.037597     0.120481  3
     0.036768     0.147749  4
     0.080711     0.159628  5
     0.154677     0.171293  6
     0.014236     0.176379  7
     0.001959     0.181385  8
     0.028753     0.184775  9
     0.187089     0.191644 10
     0.226190     0.194230 11
     0.185232     0.197859 12
     0.128814     0.197859 13
     0.079706     0.201049 14
     0.020933     0.205149 15
     0.036591     0.208814 16
     0.066194     0.210381 17
     0.130832     0.213479 18
     0.051822     0.215270 19
     0.092967     0.219184 20
     0.139228     0.219611 21
     0.141808     0.223827 22
     0.118956     0.224640 23
     0.220992     0.227537 24
     0.032501     0.228884 25
     0.125102     0.231233 26
     0.068478     0.234262 27
     0.163545     0.238801 28
     0.182148     0.239868 29
     0.134904     0.240612 30
     0.095151     0.242702 31
     0.048518     0.244733 32
     0.101208     0.246075 33
     0.095791     0.251965 34
     0.036936     0.254615 35
     0.072554     0.256452 36
     0.188296     0.258594 37
     0.074036     0.259372 38
     0.131190     0.264761 39
     0.002165     0.266670 40
     0.008111     0.270667 41
     0.007311     0.271378 42
     0.674978     0.396140 43
 
                       Excitation           Energy                Norm of
 Iteration 44         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.396139705         0.0001235             0.2411453
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 19487.035                   Wall time [min]:  3107.179
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.072191     0.051646  1
     0.317234     0.095656  2
     0.037539     0.120479  3
     0.038269     0.147649  4
     0.082367     0.159371  5
     0.154444     0.171272  6
     0.014137     0.176376  7
     0.001814     0.180821  8
     0.028790     0.184775  9
     0.155077     0.191401 10
     0.221780     0.193781 11
     0.168568     0.196651 12
     0.096619     0.197612 13
     0.116529     0.200690 14
     0.017583     0.204845 15
     0.034977     0.208816 16
     0.072225     0.210310 17
     0.130773     0.213481 18
     0.033356     0.215086 19
     0.071143     0.218519 20
     0.064252     0.219113 21
     0.141317     0.223811 22
     0.109454     0.224603 23
     0.221630     0.227533 24
     0.035278     0.228817 25
     0.083219     0.230615 26
     0.081182     0.234312 27
     0.235296     0.235956 28
     0.151755     0.239813 29
     0.046008     0.240636 30
     0.099000     0.241374 31
     0.109049     0.243193 32
     0.041208     0.244730 33
     0.053759     0.246626 34
     0.053689     0.252559 35
     0.020895     0.254935 36
     0.090463     0.257719 37
     0.101930     0.259882 38
     0.202341     0.260685 39
     0.071909     0.265488 40
     0.004383     0.267245 41
     0.007541     0.270656 42
     0.017504     0.271755 43
     0.674151     0.396682 44
 
                       Excitation           Energy                Norm of
 Iteration 45         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.396681609         0.0005419             0.2428280
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 19512.856                   Wall time [min]:  3111.517
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.072138     0.051646  1
     0.317341     0.095391  2
     0.037037     0.120476  3
     0.037200     0.147559  4
     0.079916     0.159303  5
     0.154967     0.171269  6
     0.011348     0.176313  7
     0.005750     0.180493  8
     0.031737     0.184745  9
     0.156449     0.191396 10
     0.215649     0.194434 11
     0.195074     0.194948 12
     0.158943     0.197500 13
     0.096047     0.199832 14
     0.007554     0.204748 15
     0.034336     0.208803 16
     0.073483     0.210319 17
     0.127009     0.213434 18
     0.036605     0.215057 19
     0.018979     0.215763 20
     0.119485     0.218483 21
     0.158456     0.223498 22
     0.093404     0.224576 23
     0.219925     0.227402 24
     0.030368     0.228821 25
     0.090300     0.230468 26
     0.057760     0.233500 27
     0.215075     0.235872 28
     0.179487     0.239112 29
     0.065041     0.240087 30
     0.097037     0.241307 31
     0.084022     0.242155 32
     0.060677     0.244662 33
     0.056968     0.246605 34
     0.023922     0.250138 35
     0.027006     0.254814 36
     0.085415     0.257565 37
     0.111086     0.259891 38
     0.194715     0.260519 39
     0.058665     0.263373 40
     0.069250     0.265507 41
     0.007893     0.267671 42
     0.013933     0.270994 43
     0.019494     0.274588 44
     0.674081     0.396734 45
 
                       Excitation           Energy                Norm of
 Iteration 46         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.396734118         0.0000525             0.2432079
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 19538.566                   Wall time [min]:  3115.844
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.072216     0.051605  1
     0.313078     0.095056  2
     0.037493     0.120476  3
     0.037889     0.147550  4
     0.090206     0.158788  5
     0.154549     0.171281  6
     0.010748     0.176260  7
     0.001674     0.180127  8
     0.029538     0.184715  9
     0.145035     0.191236 10
     0.212590     0.194315 11
     0.055324     0.194315 12
     0.178999     0.197550 13
     0.097933     0.199803 14
     0.013703     0.204640 15
     0.020992     0.208798 16
     0.086418     0.209977 17
     0.143531     0.213480 18
     0.023954     0.214878 19
     0.010770     0.214878 20
     0.085737     0.216759 21
     0.079049     0.221559 22
     0.198866     0.224093 23
     0.224062     0.227174 24
     0.102884     0.228459 25
     0.091000     0.230416 26
     0.081306     0.231110 27
     0.042505     0.233422 28
     0.254223     0.238886 29
     0.055513     0.240179 30
     0.099346     0.240179 31
     0.064140     0.241447 32
     0.075152     0.244397 33
     0.055743     0.246590 34
     0.032005     0.249833 35
     0.042233     0.254068 36
     0.084278     0.257472 37
     0.076233     0.259738 38
     0.179862     0.260373 39
     0.216059     0.261002 40
     0.044834     0.263423 41
     0.083182     0.266031 42
     0.021651     0.268290 43
     0.011723     0.271024 44
     0.032036     0.275322 45
     0.671344     0.397727 46
 
                       Excitation           Energy                Norm of
 Iteration 47         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.397726806         0.0009927             0.2445520
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 19564.291                   Wall time [min]:  3120.179
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.072516     0.051575  1
     0.308273     0.094447  2
     0.040110     0.120448  3
     0.040130     0.147517  4
     0.095157     0.158732  5
     0.157496     0.171202  6
     0.011321     0.176225  7
     0.003573     0.180046  8
     0.028966     0.184712  9
     0.145709     0.191153 10
     0.076523     0.194201 11
     0.201200     0.194201 12
     0.175500     0.197536 13
     0.157160     0.198297 14
     0.082637     0.199879 15
     0.002014     0.204861 16
     0.041945     0.208755 17
     0.080530     0.210860 18
     0.137020     0.213461 19
     0.054222     0.215012 20
     0.088560     0.216749 21
     0.070798     0.218132 22
     0.195358     0.223914 23
     0.230066     0.227085 24
     0.118428     0.227858 25
     0.047474     0.229588 26
     0.074942     0.231217 27
     0.035120     0.233332 28
     0.137548     0.236106 29
     0.172047     0.239627 30
     0.123127     0.240224 31
     0.132346     0.240617 32
     0.074360     0.244394 33
     0.064858     0.245703 34
     0.027630     0.248698 35
     0.051729     0.253215 36
     0.020589     0.257207 37
     0.031168     0.257547 38
     0.193138     0.260437 39
     0.210642     0.260985 40
     0.077070     0.262639 41
     0.056118     0.264887 42
     0.055624     0.268087 43
     0.067378     0.269897 44
     0.010876     0.271024 45
     0.014384     0.275905 46
     0.668994     0.398541 47
 
                       Excitation           Energy                Norm of
 Iteration 48         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.398541146         0.0008143             0.2457939
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 19590.176                   Wall time [min]:  3124.572
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.071819     0.051564  1
     0.305148     0.093516  2
     0.044186     0.120369  3
     0.038954     0.147507  4
     0.099715     0.158730  5
     0.158297     0.171194  6
     0.011244     0.176225  7
     0.000505     0.179969  8
     0.027139     0.184710  9
     0.118918     0.189249 10
     0.110572     0.191089 11
     0.077067     0.194754 12
     0.153139     0.194754 13
     0.191578     0.197615 14
     0.112168     0.199633 15
     0.005403     0.204665 16
     0.037558     0.208750 17
     0.082105     0.210699 18
     0.137106     0.213463 19
     0.036250     0.214980 20
     0.077202     0.216799 21
     0.022149     0.217288 22
     0.189703     0.223616 23
     0.018228     0.226264 24
     0.114244     0.226831 25
     0.006394     0.229153 26
     0.070872     0.231254 27
     0.024814     0.232977 28
     0.065243     0.234992 29
     0.205652     0.239539 30
     0.086089     0.240044 31
     0.105484     0.240498 32
     0.039184     0.243977 33
     0.089242     0.244984 34
     0.009790     0.248076 35
     0.072217     0.250813 36
     0.022619     0.257221 37
     0.051806     0.257221 38
     0.040958     0.258550 39
     0.168812     0.261127 40
     0.103405     0.262103 41
     0.011732     0.263035 42
     0.034244     0.265095 43
     0.028539     0.268382 44
     0.050871     0.270960 45
     0.066018     0.271146 46
     0.009025     0.276092 47
     0.668935     0.398550 48
 
                       Excitation           Energy                Norm of
 Iteration 49         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.398550430         0.0000093             0.2458086
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 19615.959                   Wall time [min]:  3128.892
 
 Calculate sigma vector for root  7
 
 Overlap with the target guess and the eigenvalue:
     0.072173     0.051475  1
     0.301434     0.093135  2
     0.047145     0.120318  3
     0.042007     0.147458  4
     0.104509     0.158649  5
     0.159631     0.171193  6
     0.013953     0.176200  7
     0.007421     0.179680  8
     0.024733     0.184689  9
     0.085401     0.188653 10
     0.182186     0.191120 11
     0.067982     0.193393 12
     0.098615     0.193393 13
     0.178935     0.197549 14
     0.134718     0.199537 15
     0.006665     0.204662 16
     0.021599     0.207804 17
     0.125062     0.210638 18
     0.124913     0.211843 19
     0.000148     0.214769 20
     0.042152     0.216283 21
     0.087161     0.217491 22
     0.218842     0.220328 23
     0.116103     0.226359 24
     0.062878     0.226359 25
     0.006390     0.228773 26
     0.053750     0.230954 27
     0.046161     0.232748 28
     0.052573     0.234856 29
     0.211906     0.237931 30
     0.077951     0.240037 31
     0.082687     0.240584 32
     0.072016     0.241998 33
     0.040133     0.243986 34
     0.109853     0.246507 35
     0.084421     0.248847 36
     0.050966     0.251092 37
     0.020471     0.257385 38
     0.006662     0.257385 39
     0.063126     0.261070 40
     0.118685     0.261877 41
     0.070963     0.262373 42
     0.034563     0.265017 43
     0.010568     0.267129 44
     0.046217     0.270147 45
     0.055989     0.271157 46
     0.023538     0.272175 47
     0.004321     0.276706 48
     0.668171     0.398984 49
 
                       Excitation           Energy                Norm of
 Iteration 50         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  7           0.398983742         0.0004333             0.2463124
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 19641.868                   Wall time [min]:  3133.219
 
 ERROR : Convergence not achieved in                     50  iterations!
 
 The micro iteration of pre-optimization has converged in 49 steps.
 
 
 ============================================================================
 
 The macro iteration of pre-optimization has converged in 50 steps!
 
 Starting DF-LR-CC2 iteration for root  7
 
 Iteration   1
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.883705137        -0.0139806             0.2553107
 ============================================================================
 CPU time [min]: 19667.847                   Wall time [min]:  3137.786
 
 Iteration   2
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.989381453        -0.1056763             0.1803429
 ============================================================================
 CPU time [min]: 19693.252                   Wall time [min]:  3142.117
 
 Iteration   3
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.009869475        -0.0204880             0.1526508
 ============================================================================
 CPU time [min]: 19718.775                   Wall time [min]:  3146.471
 
 Iteration   4
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.093529343        -0.0836599             0.1453705
 ============================================================================
 CPU time [min]: 19743.960                   Wall time [min]:  3150.763
 
 Iteration   5
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.063421363         0.0301080             0.1300704
 ============================================================================
 CPU time [min]: 19769.088                   Wall time [min]:  3155.042
 
 Iteration   6
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.074476178        -0.0110548             0.1433821
 ============================================================================
 CPU time [min]: 19794.354                   Wall time [min]:  3159.388
 
 Iteration   7
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.047494740         0.0269814             0.1260688
 ============================================================================
 CPU time [min]: 19819.773                   Wall time [min]:  3163.713
 
 Iteration   8
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.032369560         0.0151252             0.1342646
 ============================================================================
 CPU time [min]: 19845.216                   Wall time [min]:  3168.237
 
 Iteration   9
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.028145259         0.0042243             0.1448194
 ============================================================================
 CPU time [min]: 19870.640                   Wall time [min]:  3172.574
 
 Iteration  10
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.037743878        -0.0095986             0.1414089
 ============================================================================
 CPU time [min]: 19895.889                   Wall time [min]:  3176.895
 
 Iteration  11
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.050638184        -0.0128943             0.1392089
 ============================================================================
 CPU time [min]: 19921.105                   Wall time [min]:  3181.199
 
 Iteration  12
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.098039689        -0.0474015             0.1047803
 ============================================================================
 CPU time [min]: 19946.348                   Wall time [min]:  3185.496
 
 Iteration  13
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.078723184         0.0193165             0.1045172
 ============================================================================
 CPU time [min]: 19971.664                   Wall time [min]:  3189.786
 
 Iteration  14
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.099743632        -0.0210204             0.0765238
 ============================================================================
 CPU time [min]: 19996.806                   Wall time [min]:  3194.062
 
 Iteration  15
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.113119257        -0.0133756             0.0992242
 ============================================================================
 CPU time [min]: 20021.891                   Wall time [min]:  3198.354
 
 Iteration  16
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.107145483         0.0059738             0.1064879
 ============================================================================
 CPU time [min]: 20047.252                   Wall time [min]:  3202.853
 
 
 Final result in atomic units for root  7:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total LR-CC2 energy:           -7714.107145483277
 CC2 excitation energy:             0.161562791069
 Spin multiplicity:                 1
 
 ============================================================================
 
 Oscillator strength is not implemented for CC2 method!
 Retrieve a J_ai^Q fitted MO integral list...
 Retrieve a J_ij^Q fitted MO integral list in upper triangle form...
 Retrieve a J_ab^Q fitted MO integral list in upper triangle form...
 Unpack the upper triangle lists
 
 Starting DF-CC2 iteration for root  8
 
 Iteration   1
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.222495997        -6.5310411             0.3748890
 ============================================================================
 CPU time [min]: 20060.084                   Wall time [min]:  3205.139
 
 Iteration   2
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.507448423        -0.2849524             0.2319117
 ============================================================================
 CPU time [min]: 20072.912                   Wall time [min]:  3207.554
 
 Iteration   3
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.879654405        -0.3722060             0.1443700
 ============================================================================
 CPU time [min]: 20085.378                   Wall time [min]:  3209.708
 
 Iteration   4
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.165515962        -0.2858616             0.0707635
 ============================================================================
 CPU time [min]: 20098.718                   Wall time [min]:  3212.505
 
 Iteration   5
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.155276110         0.0102399             0.0488380
 ============================================================================
 CPU time [min]: 20111.250                   Wall time [min]:  3214.663
 
 Iteration   6
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.250717427        -0.0954413             0.0309717
 ============================================================================
 CPU time [min]: 20123.679                   Wall time [min]:  3216.788
 
 Iteration   7
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.198921271         0.0517962             0.0309712
 ============================================================================
 CPU time [min]: 20136.302                   Wall time [min]:  3218.997
 
 Iteration   8
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.226547710        -0.0276264             0.0214065
 ============================================================================
 CPU time [min]: 20148.851                   Wall time [min]:  3221.155
 
 Iteration   9
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.240654553        -0.0141068             0.0161335
 ============================================================================
 CPU time [min]: 20161.258                   Wall time [min]:  3223.289
 
 Iteration  10
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.248227124        -0.0075726             0.0134534
 ============================================================================
 CPU time [min]: 20174.544                   Wall time [min]:  3226.158
 
 Iteration  11
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.254208743        -0.0059816             0.0103349
 ============================================================================
 CPU time [min]: 20187.092                   Wall time [min]:  3228.364
 
 Iteration  12
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.261460016        -0.0072513             0.0064717
 ============================================================================
 CPU time [min]: 20200.226                   Wall time [min]:  3231.130
 
 Iteration  13
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266268278        -0.0048083             0.0031375
 ============================================================================
 CPU time [min]: 20212.763                   Wall time [min]:  3233.323
 
 Iteration  14
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268062440        -0.0017942             0.0015833
 ============================================================================
 CPU time [min]: 20225.157                   Wall time [min]:  3235.424
 
 Iteration  15
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268579562        -0.0005171             0.0010636
 ============================================================================
 CPU time [min]: 20237.746                   Wall time [min]:  3237.735
 
 Iteration  16
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268473099         0.0001065             0.0007255
 ============================================================================
 CPU time [min]: 20250.114                   Wall time [min]:  3239.875
 
 Iteration  17
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268585437        -0.0001123             0.0005428
 ============================================================================
 CPU time [min]: 20262.541                   Wall time [min]:  3242.022
 
 Iteration  18
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268529878         0.0000556             0.0004322
 ============================================================================
 CPU time [min]: 20274.987                   Wall time [min]:  3244.157
 
 Iteration  19
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268614972        -0.0000851             0.0003836
 ============================================================================
 CPU time [min]: 20287.700                   Wall time [min]:  3246.574
 
 Iteration  20
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268633211        -0.0000182             0.0003601
 ============================================================================
 CPU time [min]: 20300.083                   Wall time [min]:  3248.696
 
 Iteration  21
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268646347        -0.0000131             0.0002894
 ============================================================================
 CPU time [min]: 20312.623                   Wall time [min]:  3250.864
 
 Iteration  22
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268630254         0.0000161             0.0002256
 ============================================================================
 CPU time [min]: 20325.205                   Wall time [min]:  3253.074
 
 Iteration  23
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268636105        -0.0000059             0.0001526
 ============================================================================
 CPU time [min]: 20338.122                   Wall time [min]:  3255.521
 
 Iteration  24
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268624228         0.0000119             0.0001219
 ============================================================================
 CPU time [min]: 20350.711                   Wall time [min]:  3257.655
 
 Iteration  25
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268622249         0.0000020             0.0001007
 ============================================================================
 CPU time [min]: 20363.032                   Wall time [min]:  3259.755
 
 Iteration  26
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268612972         0.0000093             0.0000757
 ============================================================================
 CPU time [min]: 20375.464                   Wall time [min]:  3261.868
 
 Iteration  27
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268609236         0.0000037             0.0000575
 ============================================================================
 CPU time [min]: 20387.884                   Wall time [min]:  3264.017
 
 Iteration  28
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268605769         0.0000035             0.0000397
 ============================================================================
 CPU time [min]: 20400.515                   Wall time [min]:  3266.227
 
 Iteration  29
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268614013        -0.0000082             0.0000229
 ============================================================================
 CPU time [min]: 20413.079                   Wall time [min]:  3268.342
 
 Iteration  30
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268621132        -0.0000071             0.0000133
 ============================================================================
 CPU time [min]: 20425.585                   Wall time [min]:  3270.497
 
 Iteration  31
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268623880        -0.0000027             0.0000088
 ============================================================================
 CPU time [min]: 20438.044                   Wall time [min]:  3272.633
 
 Iteration  32
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268624871        -0.0000010             0.0000067
 ============================================================================
 CPU time [min]: 20450.644                   Wall time [min]:  3274.818
 
 Iteration  33
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268625686        -0.0000008             0.0000058
 ============================================================================
 CPU time [min]: 20463.124                   Wall time [min]:  3276.966
 
 Iteration  34
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268625860        -0.0000002             0.0000051
 ============================================================================
 CPU time [min]: 20475.768                   Wall time [min]:  3279.196
 
 Iteration  35
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268624930         0.0000009             0.0000044
 ============================================================================
 CPU time [min]: 20488.311                   Wall time [min]:  3281.335
 
 Iteration  36
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268623230         0.0000017             0.0000037
 ============================================================================
 CPU time [min]: 20501.322                   Wall time [min]:  3284.059
 
 Iteration  37
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268622765         0.0000005             0.0000033
 ============================================================================
 CPU time [min]: 20513.830                   Wall time [min]:  3286.192
 
 Iteration  38
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268623039        -0.0000003             0.0000026
 ============================================================================
 CPU time [min]: 20526.348                   Wall time [min]:  3288.387
 
 Iteration  39
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268623837        -0.0000008             0.0000018
 ============================================================================
 CPU time [min]: 20538.908                   Wall time [min]:  3290.550
 
 Iteration  40
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268624351        -0.0000005             0.0000013
 ============================================================================
 CPU time [min]: 20551.470                   Wall time [min]:  3292.700
 
 Iteration  41
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268624486        -0.0000001             0.0000009
 ============================================================================
 CPU time [min]: 20563.911                   Wall time [min]:  3294.826
 
 The CC2 iteration has converged in 41 steps.
 
 Final result in atomic units for root  8:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total MP2 energy:              -7713.222495996929
 MP2 correlation energy:           -6.531041070099
 Total CC2 energy:              -7714.268624486386
 CC2 correlation energy:           -7.577169559557
 
 ============================================================================
 
 Calculate intermediates and store those on disk
 for excited state calculations...
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 ============================================================================
 
 Projection
 
 Overlap of the k-th CIS EV with the previous second order method EVs:
  0.012996    1
  0.015394    2
  0.039724    3
  0.008758    4
  0.012963    5
 -0.000649    6
  0.009304    7
 
 Second order method overlap matrix:
   1.0000000  -0.0390694  -0.0002319  -0.0069252  -0.0144578   0.0250626   0.0080949
  -0.0390694   1.0000000   0.0040512   0.0040154   0.0053004   0.0445719  -0.0033417
  -0.0002319   0.0040512   1.0000000   0.0046876   0.0211970   0.0171967   0.1017540
  -0.0069252   0.0040154   0.0046876   1.0000000   0.5090275   0.2416813  -0.0140304
  -0.0144578   0.0053004   0.0211970   0.5090275   1.0000000   0.2905122  -0.1039775
   0.0250626   0.0445719   0.0171967   0.2416813   0.2905122   1.0000000   0.0285315
   0.0080949  -0.0033417   0.1017540  -0.0140304  -0.1039775   0.0285315   1.0000000
 
 Calculate pre-optimized initial guesses for cc2 calculations
 Incore algorithm
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.298363  1
 
 Threshold for this macro iteration:   0.1640918536
 
                       Excitation           Energy                Norm of
 Iteration  1         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.298362755         0.1640919             0.1228069
 ============================================================================
  1/ 1 states have converged.
 
 CPU time [min]: 20601.857                   Wall time [min]:  3301.634
 
 
 The micro iteration of pre-optimization has converged in  1 steps.
 
 
 ============================================================================
 Restart
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.267465  1
 
 Threshold for this macro iteration:   0.0308979818
 
                       Excitation           Energy                Norm of
 Iteration  2         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.267464773        -0.0308980             0.1401884
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 20627.255                   Wall time [min]:  3306.203
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.579931     0.146022  1
     0.780790     0.336643  2
 
                       Excitation           Energy                Norm of
 Iteration  3         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.336643125         0.0691784             0.1950120
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 20652.400                   Wall time [min]:  3310.496
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.403847     0.129641  1
     0.286228     0.157153  2
     0.778995     0.340446  3
 
                       Excitation           Energy                Norm of
 Iteration  4         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.340445979         0.0038029             0.1985090
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 20678.379                   Wall time [min]:  3315.491
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.082731     0.119348  1
     0.536389     0.131340  2
     0.092220     0.188572  3
     0.780346     0.341906  4
 
                       Excitation           Energy                Norm of
 Iteration  5         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.341905601         0.0014596             0.1987068
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 20703.529                   Wall time [min]:  3319.745
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.115741     0.117108  1
     0.530889     0.130979  2
     0.077726     0.183147  3
     0.052926     0.191856  4
     0.779771     0.342946  5
 
                       Excitation           Energy                Norm of
 Iteration  6         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.342945876         0.0010403             0.1995461
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 20728.634                   Wall time [min]:  3324.034
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.120936     0.117044  1
     0.537572     0.130785  2
     0.107126     0.180181  3
     0.020303     0.184121  4
     0.021431     0.207367  5
     0.779800     0.343758  6
 
                       Excitation           Energy                Norm of
 Iteration  7         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.343758462         0.0008126             0.2001602
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 20753.735                   Wall time [min]:  3328.338
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.114705     0.116912  1
     0.537962     0.130415  2
     0.045498     0.173227  3
     0.046825     0.183929  4
     0.104802     0.201169  5
     0.057125     0.212758  6
     0.767599     0.345371  7
 
                       Excitation           Energy                Norm of
 Iteration  8         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.345370981         0.0016125             0.2052926
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 20778.653                   Wall time [min]:  3332.640
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.117596     0.116904  1
     0.534361     0.129971  2
     0.019494     0.171960  3
     0.079081     0.182084  4
     0.093260     0.194913  5
     0.077385     0.210898  6
     0.010286     0.214637  7
     0.766826     0.345388  8
 
                       Excitation           Energy                Norm of
 Iteration  9         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.345388368         0.0000174             0.2057995
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 20804.298                   Wall time [min]:  3337.413
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.131556     0.116273  1
     0.516102     0.129463  2
     0.130639     0.156996  3
     0.042486     0.172177  4
     0.011694     0.188341  5
     0.007721     0.209070  6
     0.074504     0.211640  7
     0.083726     0.222092  8
     0.762941     0.345976  9
 
                       Excitation           Energy                Norm of
 Iteration 10         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.345976025         0.0005877             0.2060415
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 20829.477                   Wall time [min]:  3341.708
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.132733     0.116255  1
     0.514593     0.129340  2
     0.114227     0.156221  3
     0.055176     0.171900  4
     0.079899     0.184706  5
     0.005439     0.188368  6
     0.010968     0.209095  7
     0.065341     0.212232  8
     0.084295     0.222097  9
     0.761714     0.346292 10
 
                       Excitation           Energy                Norm of
 Iteration 11         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.346291692         0.0003157             0.2067681
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 20855.040                   Wall time [min]:  3346.447
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.139377     0.116114  1
     0.503881     0.128714  2
     0.029686     0.151169  3
     0.091955     0.170787  4
     0.030319     0.183468  5
     0.011684     0.188353  6
     0.182914     0.198235  7
     0.009004     0.209068  8
     0.002707     0.214741  9
     0.088393     0.222094 10
     0.749194     0.349411 11
 
                       Excitation           Energy                Norm of
 Iteration 12         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.349411159         0.0031195             0.2134464
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 20880.177                   Wall time [min]:  3350.760
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.139240     0.116111  1
     0.504044     0.128690  2
     0.029981     0.151156  3
     0.091217     0.170765  4
     0.032350     0.183438  5
     0.020134     0.186772  6
     0.181198     0.197996  7
     0.019461     0.208733  8
     0.020671     0.213328  9
     0.090695     0.221770 10
     0.001242     0.226277 11
     0.749177     0.349429 12
 
                       Excitation           Energy                Norm of
 Iteration 13         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.349428577         0.0000174             0.2134577
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 20905.348                   Wall time [min]:  3355.078
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.137187     0.116035  1
     0.505342     0.128492  2
     0.038766     0.150526  3
     0.036203     0.163761  4
     0.098010     0.170830  5
     0.023869     0.183509  6
     0.041310     0.189530  7
     0.169414     0.201914  8
     0.024573     0.210120  9
     0.092757     0.221744 10
     0.027719     0.224001 11
     0.051425     0.228910 12
     0.745963     0.350328 13
 
                       Excitation           Energy                Norm of
 Iteration 14         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.350328372         0.0008998             0.2148746
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 20930.486                   Wall time [min]:  3359.384
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.132094     0.115998  1
     0.506135     0.127461  2
     0.025844     0.150185  3
     0.020822     0.162751  4
     0.089612     0.170651  5
     0.004772     0.181870  6
     0.009154     0.187980  7
     0.010806     0.194266  8
     0.147193     0.206597  9
     0.144119     0.221067 10
     0.039728     0.222165 11
     0.023743     0.225237 12
     0.068095     0.228994 13
     0.736311     0.351818 14
 
                       Excitation           Energy                Norm of
 Iteration 15         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.351818418         0.0014900             0.2174018
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 20955.435                   Wall time [min]:  3363.690
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.077967     0.113992  1
     0.515837     0.126327  2
     0.003320     0.149496  3
     0.006827     0.162225  4
     0.063153     0.169689  5
     0.067173     0.180763  6
     0.056393     0.183042  7
     0.028914     0.188502  8
     0.157840     0.206399  9
     0.127942     0.220388 10
     0.010809     0.222207 11
     0.042942     0.224330 12
     0.044292     0.227106 13
     0.147118     0.231728 14
     0.726292     0.353731 15
 
                       Excitation           Energy                Norm of
 Iteration 16         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.353731126         0.0019127             0.2191625
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 20980.421                   Wall time [min]:  3367.982
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.087568     0.113900  1
     0.508164     0.125301  2
     0.000618     0.149468  3
     0.008971     0.161294  4
     0.064254     0.169680  5
     0.068262     0.180767  6
     0.063784     0.182769  7
     0.028921     0.187934  8
     0.072419     0.202679  9
     0.144283     0.207026 10
     0.127994     0.220392 11
     0.005717     0.222449 12
     0.013050     0.225118 13
     0.034735     0.227225 14
     0.173622     0.235178 15
     0.719323     0.354290 16
 
                       Excitation           Energy                Norm of
 Iteration 17         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.354290376         0.0005593             0.2208253
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21005.617                   Wall time [min]:  3372.276
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.081014     0.113646  1
     0.508983     0.125172  2
     0.002118     0.148557  3
     0.009346     0.160202  4
     0.064619     0.169694  5
     0.026337     0.171895  6
     0.083295     0.181007  7
     0.050848     0.183022  8
     0.063134     0.202167  9
     0.126991     0.206925 10
     0.093792     0.212604 11
     0.122779     0.220595 12
     0.025879     0.222596 13
     0.014976     0.226119 14
     0.061317     0.231550 15
     0.169410     0.235324 16
     0.719320     0.354295 17
 
                       Excitation           Energy                Norm of
 Iteration 18         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.354295484         0.0000051             0.2207751
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21030.687                   Wall time [min]:  3376.597
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.098311     0.111742  1
     0.504817     0.125045  2
     0.006641     0.148434  3
     0.005428     0.160006  4
     0.030804     0.168927  5
     0.044015     0.170025  6
     0.090734     0.180721  7
     0.041484     0.182766  8
     0.056609     0.202107  9
     0.125348     0.205917 10
     0.098909     0.212493 11
     0.057388     0.216248 12
     0.014966     0.222433 13
     0.069507     0.225000 14
     0.075122     0.228163 15
     0.097402     0.233206 16
     0.214091     0.235643 17
     0.712764     0.355278 18
 
                       Excitation           Energy                Norm of
 Iteration 19         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.355278259         0.0009828             0.2216717
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21055.786                   Wall time [min]:  3380.891
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.123735     0.109206  1
     0.473923     0.124278  2
     0.051120     0.147535  3
     0.081763     0.156059  4
     0.073771     0.164155  5
     0.069384     0.169378  6
     0.111705     0.178175  7
     0.033509     0.182711  8
     0.127918     0.195839  9
     0.067201     0.202150 10
     0.087021     0.206538 11
     0.070514     0.213002 12
     0.015067     0.222435 13
     0.059325     0.223727 14
     0.028967     0.225305 15
     0.028838     0.230770 16
     0.023917     0.233941 17
     0.227957     0.239831 18
     0.706355     0.355630 19
 
                       Excitation           Energy                Norm of
 Iteration 20         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.355629583         0.0003513             0.2211820
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21080.947                   Wall time [min]:  3385.197
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.124302     0.109204  1
     0.463415     0.122408  2
     0.006158     0.145105  3
     0.034195     0.154827  4
     0.041325     0.163946  5
     0.111096     0.168209  6
     0.125339     0.177827  7
     0.032644     0.182636  8
     0.067081     0.192104  9
     0.043108     0.201782 10
     0.039386     0.204076 11
     0.063922     0.212977 12
     0.011878     0.222479 13
     0.079605     0.222479 14
     0.060561     0.223734 15
     0.250592     0.229899 16
     0.033625     0.230814 17
     0.091084     0.234662 18
     0.260083     0.239586 19
     0.690299     0.360586 20
 
                       Excitation           Energy                Norm of
 Iteration 21         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.360585916         0.0049563             0.2247419
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21106.218                   Wall time [min]:  3389.608
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.123978     0.109195  1
     0.461976     0.122278  2
     0.014931     0.143790  3
     0.054011     0.152849  4
     0.043856     0.162832  5
     0.073201     0.167283  6
     0.133060     0.171300  7
     0.019550     0.182587  8
     0.077316     0.191589  9
     0.043375     0.201788 10
     0.039229     0.204090 11
     0.033618     0.209350 12
     0.051190     0.213716 13
     0.061472     0.222454 14
     0.073807     0.223805 15
     0.180389     0.226217 16
     0.176227     0.229824 17
     0.015958     0.230976 18
     0.082418     0.234627 19
     0.231223     0.241388 20
     0.689324     0.360591 21
 
                       Excitation           Energy                Norm of
 Iteration 22         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.360590970         0.0000051             0.2246337
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21131.266                   Wall time [min]:  3393.906
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.177614     0.108487  1
     0.384034     0.117591  2
     0.045233     0.142595  3
     0.035621     0.152716  4
     0.202262     0.155845  5
     0.014208     0.163143  6
     0.165574     0.168665  7
     0.026061     0.182530  8
     0.081511     0.185495  9
     0.041858     0.201587 10
     0.041779     0.203113 11
     0.028683     0.209270 12
     0.053832     0.212893 13
     0.070191     0.222449 14
     0.055313     0.223931 15
     0.010383     0.223931 16
     0.140817     0.226696 17
     0.095537     0.230973 18
     0.180522     0.232777 19
     0.272271     0.236411 20
     0.134619     0.244418 21
     0.685029     0.362547 22
 
                       Excitation           Energy                Norm of
 Iteration 23         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.362547024         0.0019561             0.2271185
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21156.930                   Wall time [min]:  3398.806
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.178135     0.108483  1
     0.382766     0.117534  2
     0.048779     0.142393  3
     0.027925     0.152624  4
     0.196152     0.155452  5
     0.006915     0.163045  6
     0.167548     0.168670  7
     0.050828     0.169627  8
     0.024299     0.182615  9
     0.086174     0.185721 10
     0.043501     0.201621 11
     0.038769     0.203170 12
     0.028871     0.209272 13
     0.056304     0.212969 14
     0.066492     0.222452 15
     0.072040     0.223815 16
     0.110517     0.224639 17
     0.106891     0.226999 18
     0.077916     0.230988 19
     0.143655     0.233102 20
     0.296534     0.237190 21
     0.123561     0.244681 22
     0.684690     0.362615 23
 
                       Excitation           Energy                Norm of
 Iteration 24         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.362614537         0.0000675             0.2271832
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21182.643                   Wall time [min]:  3403.331
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.191193     0.108314  1
     0.378753     0.117005  2
     0.049376     0.142319  3
     0.005182     0.152232  4
     0.159858     0.154253  5
     0.018563     0.162819  6
     0.102671     0.167881  7
     0.099522     0.168943  8
     0.020195     0.178380  9
     0.033468     0.182661 10
     0.000331     0.200856 11
     0.064366     0.202578 12
     0.040339     0.209241 13
     0.049404     0.212903 14
     0.067077     0.221898 15
     0.026989     0.223031 16
     0.031112     0.224005 17
     0.169419     0.226544 18
     0.135618     0.230400 19
     0.004033     0.231478 20
     0.346173     0.234865 21
     0.197884     0.237888 22
     0.140563     0.244682 23
     0.673804     0.364956 24
 
                       Excitation           Energy                Norm of
 Iteration 25         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.364955553         0.0023410             0.2294950
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21207.831                   Wall time [min]:  3407.603
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.278686     0.107015  1
     0.278880     0.113207  2
     0.081272     0.141714  3
     0.018141     0.152068  4
     0.157317     0.154259  5
     0.009432     0.162781  6
     0.141126     0.167498  7
     0.076539     0.168726  8
     0.020777     0.178379  9
     0.032450     0.182658 10
     0.049132     0.197813 11
     0.059096     0.202350 12
     0.044243     0.209077 13
     0.043734     0.212259 14
     0.064808     0.221870 15
     0.029114     0.222730 16
     0.030956     0.224045 17
     0.168828     0.226537 18
     0.152900     0.230183 19
     0.011593     0.231396 20
     0.204280     0.233052 21
     0.014147     0.237294 22
     0.330900     0.239736 23
     0.159424     0.244696 24
     0.667455     0.366260 25
 
                       Excitation           Energy                Norm of
 Iteration 26         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.366260330         0.0013048             0.2296577
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21233.143                   Wall time [min]:  3412.014
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.318965     0.104217  1
     0.206412     0.112357  2
     0.086771     0.141608  3
     0.013546     0.152097  4
     0.139920     0.153862  5
     0.011988     0.162777  6
     0.092921     0.166393  7
     0.033136     0.168266  8
     0.171806     0.172646  9
     0.011913     0.182346 10
     0.120857     0.189023 11
     0.022104     0.198202 12
     0.050490     0.202302 13
     0.024148     0.209291 14
     0.035867     0.212322 15
     0.072306     0.221513 16
     0.062978     0.221881 17
     0.011059     0.222838 18
     0.172826     0.226597 19
     0.152139     0.230372 20
     0.016430     0.231669 21
     0.238653     0.233268 22
     0.005232     0.237299 23
     0.347597     0.241424 24
     0.102261     0.245338 25
     0.661195     0.368123 26
 
                       Excitation           Energy                Norm of
 Iteration 27         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.368123448         0.0018631             0.2313715
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21259.294                   Wall time [min]:  3416.966
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.320581     0.103692  1
     0.197801     0.112300  2
     0.075451     0.141324  3
     0.039289     0.151833  4
     0.118070     0.153430  5
     0.014065     0.162753  6
     0.076903     0.166154  7
     0.045351     0.168217  8
     0.175783     0.171746  9
     0.012088     0.182268 10
     0.092638     0.187274 11
     0.056497     0.197486 12
     0.060292     0.202130 13
     0.026194     0.209302 14
     0.026682     0.212113 15
     0.073077     0.221039 16
     0.026869     0.221464 17
     0.017460     0.222666 18
     0.173179     0.226554 19
     0.023433     0.229755 20
     0.148565     0.230390 21
     0.247615     0.233584 22
     0.123095     0.235891 23
     0.077880     0.237697 24
     0.322573     0.241307 25
     0.007777     0.253772 26
     0.660269     0.368573 27
 
                       Excitation           Energy                Norm of
 Iteration 28         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.368573319         0.0004499             0.2316112
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21284.476                   Wall time [min]:  3421.286
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.321386     0.103410  1
     0.193868     0.112272  2
     0.073604     0.141283  3
     0.039219     0.151833  4
     0.118885     0.153429  5
     0.013782     0.162749  6
     0.076680     0.166151  7
     0.042559     0.168168  8
     0.176975     0.171741  9
     0.014272     0.182098 10
     0.090556     0.187227 11
     0.063017     0.197208 12
     0.060797     0.202096 13
     0.026467     0.209303 14
     0.027568     0.212113 15
     0.066279     0.218909 16
     0.037428     0.221481 17
     0.019661     0.222261 18
     0.179374     0.226511 19
     0.083931     0.228360 20
     0.003822     0.229765 21
     0.037649     0.230922 22
     0.220686     0.234571 23
     0.054149     0.237592 24
     0.267191     0.239863 25
     0.176540     0.244107 26
     0.007169     0.253780 27
     0.659927     0.368707 28
 
                       Excitation           Energy                Norm of
 Iteration 29         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.368707211         0.0001339             0.2316933
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21309.507                   Wall time [min]:  3425.592
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.322590     0.101690  1
     0.169042     0.112079  2
     0.067811     0.141250  3
     0.026202     0.151869  4
     0.119954     0.153114  5
     0.014303     0.162745  6
     0.074137     0.166006  7
     0.046199     0.168139  8
     0.168747     0.171478  9
     0.035158     0.178384 10
     0.028184     0.182925 11
     0.120447     0.195547 12
     0.069152     0.202089 13
     0.079900     0.208920 14
     0.083620     0.211808 15
     0.140502     0.215413 16
     0.000892     0.221013 17
     0.041456     0.221621 18
     0.177612     0.226137 19
     0.074016     0.227434 20
     0.077479     0.229800 21
     0.129317     0.229800 22
     0.045807     0.231092 23
     0.021222     0.237086 24
     0.198152     0.239461 25
     0.310673     0.241319 26
     0.219245     0.244181 27
     0.023661     0.255042 28
     0.659951     0.369039 29
 
                       Excitation           Energy                Norm of
 Iteration 30         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.369039057         0.0003318             0.2320297
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21334.588                   Wall time [min]:  3429.880
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.324758     0.099668  1
     0.142885     0.111817  2
     0.066251     0.141269  3
     0.029224     0.151816  4
     0.129713     0.153184  5
     0.015593     0.162740  6
     0.072186     0.165969  7
     0.049020     0.168127  8
     0.170565     0.171494  9
     0.061517     0.177087 10
     0.020941     0.182525 11
     0.040764     0.193884 12
     0.124596     0.195732 13
     0.068841     0.202200 14
     0.066650     0.209105 15
     0.071180     0.211805 16
     0.120962     0.217234 17
     0.001601     0.221047 18
     0.039916     0.221631 19
     0.170485     0.226483 20
     0.039312     0.227696 21
     0.000839     0.229758 22
     0.035889     0.231008 23
     0.251571     0.232040 24
     0.032167     0.237303 25
     0.274212     0.239920 26
     0.058423     0.243204 27
     0.106272     0.247773 28
     0.001698     0.258734 29
     0.656017     0.370510 30
 
                       Excitation           Energy                Norm of
 Iteration 31         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.370510099         0.0014710             0.2337459
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21360.182                   Wall time [min]:  3434.516
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.324686     0.098163  1
     0.124398     0.111567  2
     0.072987     0.141145  3
     0.035335     0.151777  4
     0.125718     0.153101  5
     0.015248     0.162717  6
     0.069353     0.165878  7
     0.054785     0.167870  8
     0.170403     0.171487  9
     0.062127     0.176892 10
     0.021917     0.181578 11
     0.027626     0.193388 12
     0.124465     0.195727 13
     0.072412     0.201758 14
     0.053919     0.208980 15
     0.090966     0.211214 16
     0.106293     0.215536 17
     0.072305     0.218005 18
     0.013520     0.221183 19
     0.068556     0.221788 20
     0.137588     0.226697 21
     0.043290     0.229265 22
     0.006268     0.230055 23
     0.109387     0.231520 24
     0.249208     0.233175 25
     0.024446     0.237731 26
     0.295879     0.240173 27
     0.048679     0.244554 28
     0.091228     0.247814 29
     0.014331     0.259200 30
     0.648768     0.372308 31
 
                       Excitation           Energy                Norm of
 Iteration 32         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.372307552         0.0017975             0.2357101
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21385.387                   Wall time [min]:  3438.799
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.328078     0.097825  1
     0.115562     0.111118  2
     0.075355     0.140390  3
     0.036452     0.151766  4
     0.124409     0.153087  5
     0.016116     0.162709  6
     0.066580     0.165528  7
     0.052158     0.167863  8
     0.173441     0.171479  9
     0.060385     0.175666 10
     0.021547     0.181578 11
     0.029154     0.193402 12
     0.119804     0.195232 13
     0.074217     0.200460 14
     0.016486     0.208509 15
     0.137020     0.210263 16
     0.062730     0.212579 17
     0.016997     0.217230 18
     0.049848     0.220964 19
     0.068520     0.221786 20
     0.045794     0.223736 21
     0.153811     0.226670 22
     0.002132     0.229582 23
     0.098297     0.230452 24
     0.034826     0.231566 25
     0.110975     0.237684 26
     0.063856     0.237684 27
     0.124101     0.239757 28
     0.043435     0.245852 29
     0.075714     0.247814 30
     0.032021     0.261637 31
     0.636577     0.373680 32
 
                       Excitation           Energy                Norm of
 Iteration 33         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.373679913         0.0013724             0.2389089
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21410.645                   Wall time [min]:  3443.126
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.326490     0.097122  1
     0.110783     0.111095  2
     0.075484     0.140388  3
     0.040960     0.151695  4
     0.120398     0.153063  5
     0.016098     0.162650  6
     0.035304     0.164614  7
     0.066044     0.167801  8
     0.130154     0.169486  9
     0.120149     0.174543 10
     0.022315     0.181578 11
     0.030310     0.193411 12
     0.111484     0.194467 13
     0.072979     0.200233 14
     0.018884     0.208446 15
     0.142102     0.210344 16
     0.005553     0.212144 17
     0.146171     0.214652 18
     0.066697     0.218490 19
     0.063417     0.221700 20
     0.074582     0.222848 21
     0.080625     0.223892 22
     0.118443     0.227126 23
     0.086781     0.230220 24
     0.036744     0.230732 25
     0.021158     0.232011 26
     0.230152     0.237477 27
     0.068069     0.238948 28
     0.128175     0.241328 29
     0.039369     0.245884 30
     0.110412     0.250139 31
     0.033804     0.261550 32
     0.636573     0.373678 33
 
                       Excitation           Energy                Norm of
 Iteration 34         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.373677560        -0.0000024             0.2388777
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21436.009                   Wall time [min]:  3447.400
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.326404     0.097123  1
     0.110790     0.111072  2
     0.074703     0.140396  3
     0.100765     0.150446  4
     0.081319     0.152730  5
     0.059101     0.161475  6
     0.001137     0.163024  7
     0.094106     0.167684  8
     0.114309     0.168741  9
     0.118426     0.174541 10
     0.022338     0.181576 11
     0.031325     0.193408 12
     0.109239     0.194476 13
     0.073478     0.200185 14
     0.009685     0.208287 15
     0.140563     0.210440 16
     0.092839     0.211298 17
     0.144423     0.214028 18
     0.047543     0.218212 19
     0.076567     0.221488 20
     0.044821     0.222707 21
     0.080388     0.223879 22
     0.069270     0.224696 23
     0.133703     0.227455 24
     0.117930     0.230312 25
     0.050228     0.230702 26
     0.017808     0.232038 27
     0.219626     0.237523 28
     0.090527     0.239125 29
     0.085290     0.241914 30
     0.040818     0.245877 31
     0.100350     0.252798 32
     0.037541     0.261689 33
     0.636595     0.373736 34
 
                       Excitation           Energy                Norm of
 Iteration 35         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.373735715         0.0000582             0.2390255
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21461.364                   Wall time [min]:  3451.733
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.326221     0.095311  1
     0.088723     0.110708  2
     0.078047     0.140004  3
     0.058245     0.150221  4
     0.092189     0.152281  5
     0.059184     0.161147  6
     0.000705     0.163001  7
     0.098055     0.167662  8
     0.100067     0.168589  9
     0.083329     0.173706 10
     0.046920     0.181298 11
     0.086408     0.192708 12
     0.037061     0.193046 13
     0.074985     0.200028 14
     0.002548     0.207776 15
     0.130991     0.209943 16
     0.002204     0.209943 17
     0.146729     0.213487 18
     0.023574     0.216652 19
     0.075972     0.219481 20
     0.013558     0.222688 21
     0.060573     0.223080 22
     0.081483     0.224253 23
     0.046944     0.226346 24
     0.121542     0.227942 25
     0.110589     0.230241 26
     0.042740     0.231052 27
     0.015385     0.232060 28
     0.231480     0.237418 29
     0.101384     0.239194 30
     0.078810     0.241975 31
     0.038596     0.245882 32
     0.100811     0.252796 33
     0.035103     0.261604 34
     0.634981     0.373990 35
 
                       Excitation           Energy                Norm of
 Iteration 36         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.373989619         0.0002539             0.2386459
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21486.879                   Wall time [min]:  3456.103
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.326675     0.095118  1
     0.079670     0.110274  2
     0.077804     0.140001  3
     0.063723     0.150064  4
     0.095010     0.152316  5
     0.062371     0.161158  6
     0.001153     0.162988  7
     0.093421     0.167680  8
     0.066390     0.168332  9
     0.131325     0.170916 10
     0.049177     0.180928 11
     0.057440     0.192514 12
     0.000614     0.192838 13
     0.059794     0.199157 14
     0.002955     0.207490 15
     0.016376     0.208154 16
     0.127573     0.210616 17
     0.138770     0.213640 18
     0.018189     0.216630 19
     0.094544     0.218915 20
     0.028155     0.221330 21
     0.029810     0.222843 22
     0.004267     0.223237 23
     0.047318     0.226346 24
     0.126476     0.227407 25
     0.105313     0.230246 26
     0.019857     0.230941 27
     0.021787     0.231916 28
     0.217052     0.237158 29
     0.107800     0.239221 30
     0.106633     0.241779 31
     0.017508     0.244826 32
     0.157722     0.251669 33
     0.049102     0.253216 34
     0.081966     0.262241 35
     0.623319     0.376962 36
 
                       Excitation           Energy                Norm of
 Iteration 37         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.376962009         0.0029724             0.2425268
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21512.218                   Wall time [min]:  3460.409
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.326900     0.095078  1
     0.077100     0.110100  2
     0.076898     0.139963  3
     0.063391     0.150030  4
     0.096187     0.152323  5
     0.068091     0.161029  6
     0.000327     0.162946  7
     0.089163     0.167680  8
     0.072733     0.168270  9
     0.131225     0.170720 10
     0.045991     0.180589 11
     0.046641     0.192382 12
     0.018502     0.192773 13
     0.058829     0.199045 14
     0.002946     0.207367 15
     0.022924     0.208132 16
     0.123669     0.210663 17
     0.076245     0.213592 18
     0.056140     0.214887 19
     0.000912     0.216726 20
     0.073607     0.219373 21
     0.052264     0.222298 22
     0.018548     0.223399 23
     0.014793     0.226313 24
     0.111069     0.226514 25
     0.033103     0.230244 26
     0.029626     0.230840 27
     0.023206     0.231653 28
     0.121037     0.236634 29
     0.122820     0.239287 30
     0.200060     0.240548 31
     0.035021     0.243557 32
     0.120162     0.247386 33
     0.081504     0.253010 34
     0.060901     0.262422 35
     0.010946     0.262422 36
     0.622559     0.377160 37
 
                       Excitation           Energy                Norm of
 Iteration 38         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.377159987         0.0001980             0.2430189
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21537.752                   Wall time [min]:  3464.921
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.324592     0.092916  1
     0.059030     0.109775  2
     0.072389     0.140001  3
     0.101787     0.147892  4
     0.101652     0.152383  5
     0.073613     0.161091  6
     0.010189     0.162896  7
     0.009086     0.165454  8
     0.053842     0.167860  9
     0.145003     0.168633 10
     0.052538     0.180512 11
     0.156771     0.191660 12
     0.056608     0.192341 13
     0.051108     0.198684 14
     0.001069     0.206960 15
     0.006183     0.207577 16
     0.120174     0.210133 17
     0.101877     0.213328 18
     0.058915     0.213723 19
     0.048126     0.216226 20
     0.060083     0.219433 21
     0.080788     0.221764 22
     0.019004     0.223370 23
     0.035672     0.226205 24
     0.108218     0.226480 25
     0.027344     0.229719 26
     0.007002     0.230601 27
     0.031826     0.231635 28
     0.020334     0.238169 29
     0.041528     0.238169 30
     0.175598     0.239767 31
     0.033214     0.243916 32
     0.123575     0.243916 33
     0.024963     0.248955 34
     0.086433     0.253213 35
     0.051814     0.262460 36
     0.062870     0.266363 37
     0.620757     0.377885 38
 
                       Excitation           Energy                Norm of
 Iteration 39         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.377884556         0.0007246             0.2441385
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21563.230                   Wall time [min]:  3469.236
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.324536     0.092911  1
     0.058994     0.109774  2
     0.070172     0.139987  3
     0.104556     0.147491  4
     0.100518     0.152369  5
     0.080601     0.161023  6
     0.003772     0.162688  7
     0.026162     0.164784  8
     0.063375     0.167774  9
     0.138943     0.168610 10
     0.052839     0.180467 11
     0.008717     0.188952 12
     0.156133     0.191677 13
     0.051164     0.198679 14
     0.004370     0.206731 15
     0.011654     0.207580 16
     0.115354     0.210023 17
     0.094790     0.213346 18
     0.056087     0.213696 19
     0.050407     0.216210 20
     0.064306     0.219354 21
     0.076181     0.221613 22
     0.025903     0.223330 23
     0.007092     0.226093 24
     0.117979     0.226421 25
     0.027226     0.229720 26
     0.007352     0.230583 27
     0.031804     0.231635 28
     0.023996     0.238170 29
     0.045147     0.238170 30
     0.174793     0.239774 31
     0.009650     0.243489 32
     0.164020     0.243489 33
     0.021551     0.248924 34
     0.092985     0.252606 35
     0.049542     0.262404 36
     0.018740     0.263050 37
     0.064704     0.266588 38
     0.619852     0.378060 39
 
                       Excitation           Energy                Norm of
 Iteration 40         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.378059605         0.0001750             0.2443274
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21588.568                   Wall time [min]:  3473.534
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.322004     0.092086  1
     0.049891     0.109557  2
     0.064881     0.140022  3
     0.115207     0.146531  4
     0.098148     0.152326  5
     0.053601     0.161096  6
     0.003587     0.161096  7
     0.026049     0.163355  8
     0.063982     0.167760  9
     0.144168     0.168625 10
     0.058240     0.180391 11
     0.049222     0.186386 12
     0.148368     0.190884 13
     0.041265     0.198436 14
     0.009309     0.206524 15
     0.017453     0.207492 16
     0.110195     0.209920 17
     0.076434     0.212884 18
     0.039541     0.213794 19
     0.068119     0.215906 20
     0.062731     0.219377 21
     0.077905     0.221500 22
     0.022765     0.223202 23
     0.009130     0.226107 24
     0.118445     0.226415 25
     0.009755     0.229305 26
     0.003727     0.230445 27
     0.034113     0.231391 28
     0.040531     0.237700 29
     0.065644     0.237700 30
     0.163107     0.239373 31
     0.179988     0.240543 32
     0.051818     0.242930 33
     0.114285     0.248173 34
     0.089276     0.252589 35
     0.089850     0.257088 36
     0.046310     0.262481 37
     0.071207     0.265746 38
     0.003610     0.269187 39
     0.617795     0.378631 40
 
                       Excitation           Energy                Norm of
 Iteration 41         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.378630537         0.0005709             0.2448282
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21613.869                   Wall time [min]:  3477.841
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.318550     0.090494  1
     0.050163     0.109556  2
     0.078449     0.139699  3
     0.088685     0.144543  4
     0.115328     0.152322  5
     0.090625     0.160364  6
     0.027825     0.161060  7
     0.025759     0.163319  8
     0.068470     0.167750  9
     0.127252     0.168416 10
     0.060294     0.180340 11
     0.049680     0.186343 12
     0.148243     0.190894 13
     0.041918     0.198330 14
     0.011793     0.205860 15
     0.018298     0.207515 16
     0.105419     0.209829 17
     0.074478     0.212890 18
     0.037963     0.213740 19
     0.055315     0.215708 20
     0.066477     0.219350 21
     0.078229     0.221445 22
     0.024562     0.223105 23
     0.022187     0.226073 24
     0.106901     0.226336 25
     0.006351     0.229248 26
     0.021938     0.229884 27
     0.050330     0.231393 28
     0.121312     0.236732 29
     0.034893     0.236732 30
     0.072653     0.238895 31
     0.174122     0.239536 32
     0.100105     0.242659 33
     0.145111     0.242659 34
     0.063601     0.248654 35
     0.102621     0.252784 36
     0.024028     0.261588 37
     0.067798     0.262802 38
     0.088084     0.265881 39
     0.013181     0.269297 40
     0.617154     0.379236 41
 
                       Excitation           Energy                Norm of
 Iteration 42         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.379235567         0.0006050             0.2459211
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21639.215                   Wall time [min]:  3482.143
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.314276     0.088344  1
     0.036980     0.109292  2
     0.100497     0.139264  3
     0.040600     0.142144  4
     0.126804     0.152283  5
     0.086215     0.160345  6
     0.032208     0.160921  7
     0.026903     0.163236  8
     0.067038     0.167746  9
     0.127774     0.168389 10
     0.054202     0.180235 11
     0.028714     0.186231 12
     0.135472     0.191453 13
     0.040516     0.196707 14
     0.030706     0.203708 15
     0.025378     0.206326 16
     0.099327     0.209811 17
     0.036659     0.212643 18
     0.018331     0.213288 19
     0.017506     0.215673 20
     0.143712     0.218246 21
     0.040195     0.219451 22
     0.006373     0.222397 23
     0.050622     0.223211 24
     0.003070     0.226010 25
     0.079317     0.226436 26
     0.003969     0.229182 27
     0.051512     0.231403 28
     0.171030     0.234187 29
     0.156359     0.235038 30
     0.022903     0.238445 31
     0.148495     0.239429 32
     0.195488     0.242209 33
     0.163355     0.242559 34
     0.031888     0.245804 35
     0.063534     0.248654 36
     0.104444     0.252798 37
     0.007842     0.262053 38
     0.070612     0.263534 39
     0.089884     0.265709 40
     0.012876     0.269265 41
     0.617403     0.379377 42
 
                       Excitation           Energy                Norm of
 Iteration 43         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.379377062         0.0001415             0.2461638
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21664.880                   Wall time [min]:  3486.451
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.312823     0.087819  1
     0.037357     0.109292  2
     0.098533     0.139184  3
     0.042661     0.142155  4
     0.131221     0.152190  5
     0.089103     0.160245  6
     0.029555     0.160932  7
     0.023331     0.163184  8
     0.089796     0.167636  9
     0.108281     0.168301 10
     0.054182     0.180235 11
     0.023730     0.186244 12
     0.141794     0.190780 13
     0.042264     0.196626 14
     0.024339     0.203564 15
     0.031021     0.206286 16
     0.106111     0.209498 17
     0.043425     0.212553 18
     0.016622     0.213286 19
     0.051076     0.215141 20
     0.060547     0.216553 21
     0.045751     0.219338 22
     0.020613     0.222449 23
     0.045364     0.223216 24
     0.025949     0.225762 25
     0.121651     0.225762 26
     0.020530     0.228758 27
     0.046010     0.231409 28
     0.179754     0.233858 29
     0.159170     0.235043 30
     0.004940     0.238321 31
     0.012152     0.238321 32
     0.155722     0.239499 33
     0.086869     0.242911 34
     0.053295     0.245620 35
     0.042040     0.248506 36
     0.121927     0.252622 37
     0.103456     0.257176 38
     0.017200     0.262089 39
     0.080481     0.263578 40
     0.100295     0.265541 41
     0.011756     0.269288 42
     0.615881     0.379897 43
 
                       Excitation           Energy                Norm of
 Iteration 44         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.379897000         0.0005199             0.2459012
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21690.425                   Wall time [min]:  3490.767
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.306837     0.086107  1
     0.031177     0.109227  2
     0.105324     0.139098  3
     0.038993     0.141818  4
     0.131917     0.152057  5
     0.089108     0.160245  6
     0.031961     0.160929  7
     0.020703     0.163143  8
     0.109954     0.167530  9
     0.089371     0.168217 10
     0.060432     0.180154 11
     0.033916     0.186167 12
     0.131629     0.189055 13
     0.020598     0.196500 14
     0.037582     0.202500 15
     0.028590     0.206216 16
     0.106040     0.209498 17
     0.054177     0.211220 18
     0.015210     0.213199 19
     0.035386     0.213838 20
     0.088670     0.216796 21
     0.082550     0.219323 22
     0.040364     0.222359 23
     0.067878     0.223153 24
     0.159963     0.224337 25
     0.057146     0.225962 26
     0.004497     0.228296 27
     0.096811     0.230084 28
     0.038362     0.231699 29
     0.147374     0.235481 30
     0.003550     0.235481 31
     0.005515     0.238313 32
     0.136590     0.239284 33
     0.085680     0.242914 34
     0.056129     0.245577 35
     0.041676     0.248500 36
     0.120904     0.252627 37
     0.043794     0.253847 38
     0.041787     0.258633 39
     0.014074     0.262124 40
     0.066080     0.263404 41
     0.094121     0.266565 42
     0.018994     0.269324 43
     0.615881     0.379896 44
 
                       Excitation           Energy                Norm of
 Iteration 45         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.379896294        -0.0000007             0.2459038
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21717.240                   Wall time [min]:  3496.415
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.286346     0.076486  1
     0.024098     0.109206  2
     0.099685     0.139128  3
     0.042981     0.141337  4
     0.129713     0.152026  5
     0.079717     0.160289  6
     0.034690     0.160776  7
     0.020710     0.163143  8
     0.107508     0.166675  9
     0.105511     0.168242 10
     0.084802     0.180002 11
     0.158591     0.184971 12
     0.056139     0.186614 13
     0.002831     0.195882 14
     0.030753     0.200688 15
     0.038780     0.205388 16
     0.106264     0.209499 17
     0.034284     0.210626 18
     0.047423     0.212946 19
     0.005856     0.212946 20
     0.039561     0.216100 21
     0.084793     0.216732 22
     0.000943     0.222381 23
     0.084224     0.223657 24
     0.024689     0.223657 25
     0.086778     0.226421 26
     0.001213     0.226421 27
     0.046453     0.228887 28
     0.004749     0.231481 29
     0.045824     0.234489 30
     0.010663     0.234489 31
     0.141134     0.235848 32
     0.127782     0.238829 33
     0.123585     0.242509 34
     0.008364     0.245777 35
     0.080916     0.247039 36
     0.136628     0.249549 37
     0.104008     0.253260 38
     0.032057     0.255056 39
     0.028928     0.260097 40
     0.008370     0.262118 41
     0.061916     0.263379 42
     0.092684     0.266598 43
     0.015140     0.269458 44
     0.607465     0.382015 45
 
                       Excitation           Energy                Norm of
 Iteration 46         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.382014944         0.0021187             0.2447257
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21742.579                   Wall time [min]:  3500.705
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.283505     0.075568  1
     0.025361     0.109203  2
     0.098071     0.139138  3
     0.034316     0.141153  4
     0.138658     0.151870  5
     0.098784     0.159713  6
     0.016736     0.160870  7
     0.017519     0.163068  8
     0.100479     0.166647  9
     0.108840     0.168044 10
     0.083752     0.180006 11
     0.149780     0.184568 12
     0.078576     0.186539 13
     0.007160     0.195814 14
     0.042459     0.200069 15
     0.034633     0.205364 16
     0.077629     0.208216 17
     0.085733     0.209928 18
     0.007550     0.212864 19
     0.042573     0.212864 20
     0.019338     0.215464 21
     0.085838     0.216756 22
     0.039910     0.222343 23
     0.048820     0.222884 24
     0.085558     0.223671 25
     0.037820     0.224368 26
     0.099663     0.227024 27
     0.030984     0.228275 28
     0.011573     0.230302 29
     0.034470     0.233790 30
     0.019169     0.233790 31
     0.104322     0.235337 32
     0.139528     0.238897 33
     0.017484     0.242087 34
     0.009606     0.245273 35
     0.252733     0.245273 36
     0.070729     0.248262 37
     0.077497     0.250856 38
     0.183990     0.254302 39
     0.092010     0.255944 40
     0.023754     0.260109 41
     0.007444     0.262187 42
     0.041889     0.263437 43
     0.087454     0.266679 44
     0.015763     0.269454 45
     0.602810     0.383501 46
 
                       Excitation           Energy                Norm of
 Iteration 47         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.383500534         0.0014856             0.2452706
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21768.157                   Wall time [min]:  3505.068
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.282917     0.075269  1
     0.024518     0.109187  2
     0.098224     0.138993  3
     0.040308     0.141143  4
     0.138636     0.151861  5
     0.098810     0.159713  6
     0.016867     0.160873  7
     0.015406     0.162959  8
     0.100081     0.166646  9
     0.111282     0.167974 10
     0.083589     0.180005 11
     0.144478     0.184450 12
     0.085434     0.186428 13
     0.006121     0.195635 14
     0.036332     0.199428 15
     0.041461     0.205249 16
     0.078270     0.208213 17
     0.092410     0.209662 18
     0.032564     0.210569 19
     0.009768     0.213122 20
     0.008231     0.215154 21
     0.044693     0.215877 22
     0.125429     0.218949 23
     0.059313     0.222554 24
     0.125142     0.223863 25
     0.133255     0.224093 26
     0.077760     0.226888 27
     0.060022     0.227888 28
     0.015623     0.230186 29
     0.005121     0.230687 30
     0.089130     0.233909 31
     0.046448     0.234657 32
     0.084921     0.235297 33
     0.057274     0.239750 34
     0.015026     0.242172 35
     0.019330     0.245994 36
     0.215414     0.245994 37
     0.108706     0.248440 38
     0.071573     0.251017 39
     0.238087     0.255185 40
     0.173606     0.256960 41
     0.025589     0.260101 42
     0.033854     0.262499 43
     0.016909     0.263572 44
     0.101577     0.266720 45
     0.028686     0.269458 46
     0.600704     0.384009 47
 
                       Excitation           Energy                Norm of
 Iteration 48         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.384008567         0.0005080             0.2452841
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21793.693                   Wall time [min]:  3509.361
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.280979     0.074382  1
     0.023120     0.109177  2
     0.109982     0.138716  3
     0.040691     0.141148  4
     0.138735     0.151839  5
     0.099122     0.159622  6
     0.014774     0.160888  7
     0.024197     0.162687  8
     0.072791     0.165903  9
     0.134348     0.167827 10
     0.080392     0.179986 11
     0.150731     0.184005 12
     0.078243     0.186383 13
     0.023101     0.195262 14
     0.042930     0.198240 15
     0.003831     0.203138 16
     0.057286     0.205744 17
     0.048525     0.208864 18
     0.073193     0.209535 19
     0.013482     0.213054 20
     0.022452     0.214243 21
     0.042952     0.215842 22
     0.103471     0.218447 23
     0.112239     0.220302 24
     0.059494     0.222554 25
     0.039785     0.224323 26
     0.059521     0.224383 27
     0.071631     0.226913 28
     0.053680     0.228230 29
     0.006693     0.230460 30
     0.053617     0.231558 31
     0.095921     0.233934 32
     0.041025     0.234678 33
     0.121065     0.235535 34
     0.016110     0.240032 35
     0.030307     0.242185 36
     0.004375     0.246234 37
     0.156882     0.246234 38
     0.160374     0.249373 39
     0.021118     0.251584 40
     0.229790     0.254550 41
     0.069988     0.259942 42
     0.099668     0.261840 43
     0.089403     0.262530 44
     0.136370     0.266239 45
     0.010327     0.268368 46
     0.037895     0.269494 47
     0.599332     0.384207 48
 
                       Excitation           Energy                Norm of
 Iteration 49         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.384207170         0.0001986             0.2451264
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21820.187                   Wall time [min]:  3514.365
 
 Calculate sigma vector for root  8
 
 Overlap with the target guess and the eigenvalue:
     0.280937     0.074373  1
     0.022905     0.109170  2
     0.099484     0.138270  3
     0.060254     0.140944  4
     0.138665     0.151837  5
     0.098749     0.159617  6
     0.012279     0.160893  7
     0.030040     0.162371  8
     0.074045     0.165691  9
     0.129596     0.167795 10
     0.091406     0.179818 11
     0.157728     0.183852 12
     0.047841     0.185410 13
     0.031906     0.191032 14
     0.016049     0.195009 15
     0.055485     0.200324 16
     0.044025     0.204951 17
     0.070452     0.205757 18
     0.008646     0.209059 19
     0.091358     0.210407 20
     0.015119     0.213140 21
     0.018556     0.214620 22
     0.048638     0.216063 23
     0.132674     0.219261 24
     0.047113     0.222601 25
     0.023827     0.222908 26
     0.087148     0.224171 27
     0.054937     0.227015 28
     0.038861     0.227015 29
     0.020400     0.228799 30
     0.008700     0.230762 31
     0.011585     0.233434 32
     0.067928     0.234123 33
     0.042338     0.234677 34
     0.125773     0.235666 35
     0.007957     0.240758 36
     0.029368     0.242185 37
     0.125292     0.246020 38
     0.167230     0.246721 39
     0.157073     0.249379 40
     0.001763     0.251814 41
     0.252235     0.255180 42
     0.089248     0.259905 43
     0.021595     0.262286 44
     0.055466     0.263467 45
     0.128085     0.266338 46
     0.034368     0.269470 47
     0.014520     0.279588 48
     0.598879     0.384328 49
 
                       Excitation           Energy                Norm of
 Iteration 50         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  8           0.384327676         0.0001205             0.2452869
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 21845.613                   Wall time [min]:  3518.689
 
 ERROR : Convergence not achieved in                     50  iterations!
 
 The micro iteration of pre-optimization has converged in 49 steps.
 
 
 ============================================================================
 
 The macro iteration of pre-optimization has converged in 50 steps!
 
 Starting DF-LR-CC2 iteration for root  8
 
 Iteration   1
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.900599713        -0.0163029             0.2546545
 ============================================================================
 CPU time [min]: 21871.755                   Wall time [min]:  3523.667
 
 Iteration   2
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.018053414        -0.1174537             0.1888621
 ============================================================================
 CPU time [min]: 21896.762                   Wall time [min]:  3527.982
 
 Iteration   3
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.036749116        -0.0186957             0.1566486
 ============================================================================
 CPU time [min]: 21921.840                   Wall time [min]:  3532.299
 
 Iteration   4
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.118061735        -0.0813126             0.1362625
 ============================================================================
 CPU time [min]: 21946.962                   Wall time [min]:  3536.669
 
 Iteration   5
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.127502225        -0.0094405             0.1200826
 ============================================================================
 CPU time [min]: 21971.973                   Wall time [min]:  3540.967
 
 Iteration   6
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.132643959        -0.0051417             0.1270582
 ============================================================================
 CPU time [min]: 21997.735                   Wall time [min]:  3545.935
 
 Iteration   7
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.087280676         0.0453633             0.1009894
 ============================================================================
 CPU time [min]: 22022.734                   Wall time [min]:  3550.204
 
 Iteration   8
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.100990709        -0.0137100             0.1153047
 ============================================================================
 CPU time [min]: 22047.771                   Wall time [min]:  3554.533
 
 Iteration   9
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.090813556         0.0101772             0.1169907
 ============================================================================
 CPU time [min]: 22072.676                   Wall time [min]:  3558.828
 
 Iteration  10
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.099273857        -0.0084603             0.1146431
 ============================================================================
 CPU time [min]: 22097.731                   Wall time [min]:  3563.163
 
 Iteration  11
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.089621414         0.0096524             0.1089372
 ============================================================================
 CPU time [min]: 22122.764                   Wall time [min]:  3567.426
 
 Iteration  12
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.120007761        -0.0303863             0.0781883
 ============================================================================
 CPU time [min]: 22147.766                   Wall time [min]:  3571.738
 
 Iteration  13
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.109474221         0.0105335             0.0779963
 ============================================================================
 CPU time [min]: 22172.822                   Wall time [min]:  3576.020
 
 Iteration  14
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.130709366        -0.0212351             0.0562337
 ============================================================================
 CPU time [min]: 22197.655                   Wall time [min]:  3580.339
 
 Iteration  15
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.105727354         0.0249820             0.0807056
 ============================================================================
 CPU time [min]: 22222.755                   Wall time [min]:  3584.644
 
 Iteration  16
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.128825573        -0.0230982             0.0546074
 ============================================================================
 CPU time [min]: 22248.078                   Wall time [min]:  3589.305
 
 
 Final result in atomic units for root  8:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total LR-CC2 energy:           -7714.128825572686
 CC2 excitation energy:             0.139798913700
 Spin multiplicity:                 1
 
 ============================================================================
 
 Oscillator strength is not implemented for CC2 method!
 Retrieve a J_ai^Q fitted MO integral list...
 Retrieve a J_ij^Q fitted MO integral list in upper triangle form...
 Retrieve a J_ab^Q fitted MO integral list in upper triangle form...
 Unpack the upper triangle lists
 
 Starting DF-CC2 iteration for root  9
 
 Iteration   1
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.222592485        -6.5311376             0.3748627
 ============================================================================
 CPU time [min]: 22260.640                   Wall time [min]:  3591.538
 
 Iteration   2
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.507528865        -0.2849364             0.2318671
 ============================================================================
 CPU time [min]: 22273.119                   Wall time [min]:  3593.703
 
 Iteration   3
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.879649881        -0.3721210             0.1443088
 ============================================================================
 CPU time [min]: 22285.564                   Wall time [min]:  3595.825
 
 Iteration   4
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.165507234        -0.2858574             0.0706678
 ============================================================================
 CPU time [min]: 22297.807                   Wall time [min]:  3597.924
 
 Iteration   5
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.155178888         0.0103283             0.0488088
 ============================================================================
 CPU time [min]: 22310.124                   Wall time [min]:  3600.095
 
 Iteration   6
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.250613659        -0.0954348             0.0309121
 ============================================================================
 CPU time [min]: 22322.559                   Wall time [min]:  3602.244
 
 Iteration   7
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.198898156         0.0517155             0.0309130
 ============================================================================
 CPU time [min]: 22334.895                   Wall time [min]:  3604.436
 
 Iteration   8
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.226530582        -0.0276324             0.0213399
 ============================================================================
 CPU time [min]: 22347.672                   Wall time [min]:  3607.006
 
 Iteration   9
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.240581618        -0.0140510             0.0160747
 ============================================================================
 CPU time [min]: 22360.641                   Wall time [min]:  3609.765
 
 Iteration  10
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.248139849        -0.0075582             0.0133947
 ============================================================================
 CPU time [min]: 22372.894                   Wall time [min]:  3611.933
 
 Iteration  11
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.254104087        -0.0059642             0.0102769
 ============================================================================
 CPU time [min]: 22385.871                   Wall time [min]:  3614.691
 
 Iteration  12
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.261276170        -0.0071721             0.0064321
 ============================================================================
 CPU time [min]: 22398.078                   Wall time [min]:  3616.794
 
 Iteration  13
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266044294        -0.0047681             0.0031169
 ============================================================================
 CPU time [min]: 22410.713                   Wall time [min]:  3619.240
 
 Iteration  14
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267801318        -0.0017570             0.0015760
 ============================================================================
 CPU time [min]: 22423.034                   Wall time [min]:  3621.337
 
 Iteration  15
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268321591        -0.0005203             0.0010594
 ============================================================================
 CPU time [min]: 22435.506                   Wall time [min]:  3623.659
 
 Iteration  16
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268213376         0.0001082             0.0007235
 ============================================================================
 CPU time [min]: 22447.769                   Wall time [min]:  3625.776
 
 Iteration  17
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268323736        -0.0001104             0.0005424
 ============================================================================
 CPU time [min]: 22460.065                   Wall time [min]:  3627.887
 
 Iteration  18
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268270147         0.0000536             0.0004320
 ============================================================================
 CPU time [min]: 22472.580                   Wall time [min]:  3630.322
 
 Iteration  19
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268355530        -0.0000854             0.0003834
 ============================================================================
 CPU time [min]: 22484.820                   Wall time [min]:  3632.403
 
 Iteration  20
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268373982        -0.0000185             0.0003596
 ============================================================================
 CPU time [min]: 22497.122                   Wall time [min]:  3634.501
 
 Iteration  21
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268384661        -0.0000107             0.0002874
 ============================================================================
 CPU time [min]: 22509.346                   Wall time [min]:  3636.601
 
 Iteration  22
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268368169         0.0000165             0.0002238
 ============================================================================
 CPU time [min]: 22521.669                   Wall time [min]:  3638.710
 
 Iteration  23
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268375559        -0.0000074             0.0001516
 ============================================================================
 CPU time [min]: 22534.097                   Wall time [min]:  3640.895
 
 Iteration  24
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268364258         0.0000113             0.0001214
 ============================================================================
 CPU time [min]: 22546.573                   Wall time [min]:  3643.137
 
 Iteration  25
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268361531         0.0000027             0.0001001
 ============================================================================
 CPU time [min]: 22558.886                   Wall time [min]:  3645.267
 
 Iteration  26
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268351463         0.0000101             0.0000752
 ============================================================================
 CPU time [min]: 22571.283                   Wall time [min]:  3647.403
 
 Iteration  27
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268347962         0.0000035             0.0000571
 ============================================================================
 CPU time [min]: 22584.007                   Wall time [min]:  3649.990
 
 Iteration  28
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268345767         0.0000022             0.0000389
 ============================================================================
 CPU time [min]: 22596.358                   Wall time [min]:  3652.162
 
 Iteration  29
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268354742        -0.0000090             0.0000221
 ============================================================================
 CPU time [min]: 22608.693                   Wall time [min]:  3654.283
 
 Iteration  30
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268361493        -0.0000068             0.0000130
 ============================================================================
 CPU time [min]: 22621.388                   Wall time [min]:  3656.631
 
 Iteration  31
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268363863        -0.0000024             0.0000088
 ============================================================================
 CPU time [min]: 22634.209                   Wall time [min]:  3659.358
 
 Iteration  32
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268364670        -0.0000008             0.0000068
 ============================================================================
 CPU time [min]: 22646.428                   Wall time [min]:  3661.449
 
 Iteration  33
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268365459        -0.0000008             0.0000059
 ============================================================================
 CPU time [min]: 22659.153                   Wall time [min]:  3664.004
 
 Iteration  34
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268365683        -0.0000002             0.0000053
 ============================================================================
 CPU time [min]: 22671.396                   Wall time [min]:  3666.109
 
 Iteration  35
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268364817         0.0000009             0.0000046
 ============================================================================
 CPU time [min]: 22683.660                   Wall time [min]:  3668.191
 
 Iteration  36
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268363012         0.0000018             0.0000038
 ============================================================================
 CPU time [min]: 22695.821                   Wall time [min]:  3670.303
 
 Iteration  37
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268362508         0.0000005             0.0000033
 ============================================================================
 CPU time [min]: 22708.151                   Wall time [min]:  3672.460
 
 Iteration  38
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268362769        -0.0000003             0.0000025
 ============================================================================
 CPU time [min]: 22720.426                   Wall time [min]:  3674.554
 
 Iteration  39
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268363517        -0.0000007             0.0000017
 ============================================================================
 CPU time [min]: 22732.699                   Wall time [min]:  3676.680
 
 Iteration  40
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268363919        -0.0000004             0.0000013
 ============================================================================
 CPU time [min]: 22744.961                   Wall time [min]:  3678.786
 
 Iteration  41
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268364058        -0.0000001             0.0000009
 ============================================================================
 CPU time [min]: 22757.163                   Wall time [min]:  3680.896
 
 The CC2 iteration has converged in 41 steps.
 
 Final result in atomic units for root  9:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total MP2 energy:              -7713.222592485262
 MP2 correlation energy:           -6.531137558432
 Total CC2 energy:              -7714.268364057841
 CC2 correlation energy:           -7.576909131011
 
 ============================================================================
 
 Calculate intermediates and store those on disk
 for excited state calculations...
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 ============================================================================
 
 Projection
 
 Overlap of the k-th CIS EV with the previous second order method EVs:
  0.009998    1
  0.012562    2
  0.200989    3
 -0.003185    4
  0.015407    5
  0.026211    6
  0.038303    7
 -0.227115    8
 
 Second order method overlap matrix:
   1.0000000  -0.0390694  -0.0002319  -0.0069252  -0.0144578   0.0250626   0.0080949   0.0032420
  -0.0390694   1.0000000   0.0040512   0.0040154   0.0053004   0.0445719  -0.0033417   0.0078101
  -0.0002319   0.0040512   1.0000000   0.0046876   0.0211970   0.0171967   0.1017540  -0.0843365
  -0.0069252   0.0040154   0.0046876   1.0000000   0.5090275   0.2416813  -0.0140304  -0.4152321
  -0.0144578   0.0053004   0.0211970   0.5090275   1.0000000   0.2905122  -0.1039775  -0.6544305
   0.0250626   0.0445719   0.0171967   0.2416813   0.2905122   1.0000000   0.0285315  -0.2046565
   0.0080949  -0.0033417   0.1017540  -0.0140304  -0.1039775   0.0285315   1.0000000   0.1238315
   0.0032420   0.0078101  -0.0843365  -0.4152321  -0.6544305  -0.2046565   0.1238315   1.0000000
 
 Calculate pre-optimized initial guesses for cc2 calculations
 Incore algorithm
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.297860  1
 
 Threshold for this macro iteration:   0.1629526366
 
                       Excitation           Energy                Norm of
 Iteration  1         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.297859708         0.1629526             0.1410896
 ============================================================================
  1/ 1 states have converged.
 
 CPU time [min]: 22794.813                   Wall time [min]:  3688.070
 
 
 The micro iteration of pre-optimization has converged in  1 steps.
 
 
 ============================================================================
 Restart
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.260590  1
 
 Threshold for this macro iteration:   0.0372700280
 
                       Excitation           Energy                Norm of
 Iteration  2         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.260589680        -0.0372700             0.1590620
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 22819.593                   Wall time [min]:  3692.572
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.487915     0.106852  1
     0.841591     0.315740  2
 
                       Excitation           Energy                Norm of
 Iteration  3         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.315740199         0.0551505             0.1689281
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 22844.090                   Wall time [min]:  3696.786
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.482122     0.105537  1
     0.022151     0.146767  2
     0.841540     0.316047  3
 
                       Excitation           Energy                Norm of
 Iteration  4         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.316047360         0.0003072             0.1701843
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 22868.527                   Wall time [min]:  3700.979
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.427505     0.105027  1
     0.278916     0.128465  2
     0.006161     0.146646  3
     0.796455     0.334208  4
 
                       Excitation           Energy                Norm of
 Iteration  5         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.334207544         0.0181602             0.1740916
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 22893.568                   Wall time [min]:  3705.567
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.387575     0.102650  1
     0.354915     0.118996  2
     0.084707     0.140583  3
     0.097828     0.165384  4
     0.790852     0.336478  5
 
                       Excitation           Energy                Norm of
 Iteration  6         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.336478096         0.0022706             0.1767713
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 22918.175                   Wall time [min]:  3709.799
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.387006     0.102142  1
     0.169942     0.115565  2
     0.296882     0.126414  3
     0.043250     0.141886  4
     0.135207     0.250636  5
     0.779053     0.338359  6
 
                       Excitation           Energy                Norm of
 Iteration  7         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.338358508         0.0018804             0.1806773
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 22942.607                   Wall time [min]:  3714.006
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.369675     0.101657  1
     0.160664     0.114483  2
     0.328629     0.124424  3
     0.027756     0.140796  4
     0.053570     0.195390  5
     0.135850     0.250133  6
     0.777355     0.338320  7
 
                       Excitation           Energy                Norm of
 Iteration  8         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.338320300        -0.0000382             0.1800317
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 22968.306                   Wall time [min]:  3719.322
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.368841     0.101663  1
     0.158643     0.112992  2
     0.314646     0.124200  3
     0.033321     0.140760  4
     0.115351     0.180783  5
     0.070739     0.195973  6
     0.151984     0.250181  7
     0.769034     0.340920  8
 
                       Excitation           Energy                Norm of
 Iteration  9         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.340919916         0.0025996             0.1846603
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 22993.449                   Wall time [min]:  3724.197
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.379714     0.101448  1
     0.153968     0.111618  2
     0.288990     0.123469  3
     0.032499     0.140763  4
     0.073272     0.153432  5
     0.115266     0.181517  6
     0.099737     0.198981  7
     0.162861     0.250327  8
     0.767745     0.341188  9
 
                       Excitation           Energy                Norm of
 Iteration 10         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.341187828         0.0002679             0.1853822
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23018.367                   Wall time [min]:  3728.747
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.378740     0.101421  1
     0.161034     0.111400  2
     0.290583     0.123497  3
     0.076774     0.140285  4
     0.041065     0.140719  5
     0.027765     0.159106  6
     0.102288     0.184442  7
     0.122891     0.201042  8
     0.183861     0.252592  9
     0.764518     0.341770 10
 
                       Excitation           Energy                Norm of
 Iteration 11         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.341770403         0.0005826             0.1866534
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23043.300                   Wall time [min]:  3733.345
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.375702     0.101431  1
     0.193631     0.109585  2
     0.269686     0.121979  3
     0.040768     0.139301  4
     0.041865     0.140715  5
     0.007689     0.156603  6
     0.048847     0.180296  7
     0.161640     0.196611  8
     0.117401     0.201180  9
     0.216525     0.259986 10
     0.760042     0.342109 11
 
                       Excitation           Energy                Norm of
 Iteration 12         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.342108645         0.0003382             0.1882147
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23068.018                   Wall time [min]:  3737.757
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.348373     0.101518  1
     0.184375     0.105324  2
     0.233523     0.120434  3
     0.003545     0.138350  4
     0.038237     0.140731  5
     0.018030     0.155548  6
     0.005191     0.175915  7
     0.007642     0.195931  8
     0.182531     0.197172  9
     0.108366     0.201477 10
     0.243804     0.268514 11
     0.755952     0.342295 12
 
                       Excitation           Energy                Norm of
 Iteration 13         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.342295154         0.0001865             0.1888324
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23093.284                   Wall time [min]:  3742.654
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.113998     0.101339  1
     0.272534     0.102231  2
     0.233071     0.120432  3
     0.005962     0.138250  4
     0.037128     0.140740  5
     0.013753     0.154411  6
     0.003779     0.175064  7
     0.045812     0.193536  8
     0.040553     0.195907  9
     0.179337     0.197045 10
     0.022044     0.204550 11
     0.259409     0.276827 12
     0.757051     0.342227 13
 
                       Excitation           Energy                Norm of
 Iteration 14         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.342226838        -0.0000683             0.1886471
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23118.545                   Wall time [min]:  3747.570
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.141620     0.101267  1
     0.245753     0.102151  2
     0.244997     0.117553  3
     0.017124     0.138115  4
     0.041025     0.140664  5
     0.008675     0.152692  6
     0.076512     0.174244  7
     0.096007     0.176947  8
     0.081438     0.193676  9
     0.114005     0.195992 10
     0.134804     0.202289 11
     0.120633     0.215196 12
     0.288214     0.278502 13
     0.743239     0.344705 14
 
                       Excitation           Energy                Norm of
 Iteration 15         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.344704865         0.0024780             0.1917999
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23143.174                   Wall time [min]:  3751.771
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.421320     0.097782  1
     0.117785     0.101848  2
     0.117193     0.114578  3
     0.013157     0.137904  4
     0.019852     0.140553  5
     0.047301     0.151794  6
     0.044554     0.172225  7
     0.086961     0.177186  8
     0.062511     0.193471  9
     0.045082     0.193471 10
     0.132904     0.199277 11
     0.136415     0.212351 12
     0.080412     0.227866 13
     0.313835     0.278248 14
     0.730766     0.346582 15
 
                       Excitation           Energy                Norm of
 Iteration 16         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.346581691         0.0018768             0.1964842
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23167.844                   Wall time [min]:  3755.962
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.407112     0.097407  1
     0.144870     0.101637  2
     0.110537     0.114333  3
     0.012349     0.137893  4
     0.019953     0.140552  5
     0.047371     0.151794  6
     0.016466     0.164303  7
     0.052453     0.173104  8
     0.082764     0.177273  9
     0.191946     0.194351 10
     0.036495     0.201212 11
     0.168079     0.201212 12
     0.180672     0.214154 13
     0.129016     0.229259 14
     0.306783     0.279968 15
     0.731879     0.346661 16
 
                       Excitation           Energy                Norm of
 Iteration 17         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.346660581         0.0000789             0.1965911
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23192.728                   Wall time [min]:  3760.478
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.395744     0.096849  1
     0.158817     0.101595  2
     0.102241     0.114265  3
     0.017359     0.137768  4
     0.018309     0.140530  5
     0.053492     0.151676  6
     0.025858     0.162598  7
     0.025730     0.170912  8
     0.099925     0.176841  9
     0.001946     0.187564 10
     0.193231     0.194254 11
     0.188110     0.201021 12
     0.065949     0.209531 13
     0.171977     0.214285 14
     0.150940     0.231398 15
     0.300777     0.281030 16
     0.732638     0.346823 17
 
                       Excitation           Energy                Norm of
 Iteration 18         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.346822552         0.0001620             0.1968308
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23217.475                   Wall time [min]:  3764.731
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.393225     0.096599  1
     0.165960     0.101582  2
     0.099180     0.114223  3
     0.018007     0.137765  4
     0.017736     0.140527  5
     0.054861     0.151649  6
     0.023612     0.162488  7
     0.026174     0.170917  8
     0.097666     0.176821  9
     0.009894     0.187383 10
     0.197127     0.193966 11
     0.177052     0.201312 12
     0.068926     0.202947 13
     0.064776     0.209559 14
     0.173030     0.214309 15
     0.155394     0.231614 16
     0.298986     0.281278 17
     0.732699     0.346864 18
 
                       Excitation           Energy                Norm of
 Iteration 19         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.346863785         0.0000412             0.1968759
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23242.167                   Wall time [min]:  3768.992
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.389971     0.096620  1
     0.166575     0.101614  2
     0.093890     0.113695  3
     0.010652     0.137318  4
     0.018745     0.140483  5
     0.042817     0.150974  6
     0.036240     0.161401  7
     0.000538     0.163220  8
     0.072575     0.175775  9
     0.071742     0.177339 10
     0.010247     0.189224 11
     0.199497     0.193927 12
     0.180968     0.200531 13
     0.011640     0.203358 14
     0.177747     0.214287 15
     0.107832     0.223843 16
     0.071954     0.243221 17
     0.326429     0.287371 18
     0.730334     0.347039 19
 
                       Excitation           Energy                Norm of
 Iteration 20         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.347039249         0.0001755             0.1972384
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23267.554                   Wall time [min]:  3773.811
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.380999     0.096331  1
     0.195224     0.101360  2
     0.089774     0.113439  3
     0.008025     0.137217  4
     0.018629     0.140484  5
     0.041011     0.150952  6
     0.037506     0.161401  7
     0.007212     0.162055  8
     0.038587     0.174639  9
     0.083305     0.177223 10
     0.027846     0.181439 11
     0.204054     0.193746 12
     0.181118     0.200533 13
     0.017507     0.202119 14
     0.151624     0.213248 15
     0.078115     0.220945 16
     0.112644     0.223823 17
     0.136828     0.256559 18
     0.320040     0.287678 19
     0.728577     0.347511 20
 
                       Excitation           Energy                Norm of
 Iteration 21         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.347510866         0.0004716             0.1977219
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23292.175                   Wall time [min]:  3778.069
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.378070     0.095415  1
     0.209038     0.101343  2
     0.075535     0.113016  3
     0.011218     0.137201  4
     0.018724     0.140482  5
     0.040470     0.150947  6
     0.036531     0.161426  7
     0.007084     0.162050  8
     0.041946     0.174605  9
     0.084004     0.177221 10
     0.029384     0.181430 11
     0.202746     0.192992 12
     0.183089     0.200539 13
     0.018922     0.202118 14
     0.139930     0.211200 15
     0.098539     0.217504 16
     0.079605     0.223721 17
     0.041431     0.223721 18
     0.161394     0.266746 19
     0.292489     0.288131 20
     0.728118     0.347558 21
 
                       Excitation           Energy                Norm of
 Iteration 22         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.347557898         0.0000470             0.1977404
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23317.032                   Wall time [min]:  3782.327
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.362934     0.094009  1
     0.222301     0.101283  2
     0.064249     0.112672  3
     0.010669     0.137183  4
     0.017770     0.140513  5
     0.034669     0.150677  6
     0.030109     0.161630  7
     0.014381     0.162239  8
     0.041034     0.174569  9
     0.090120     0.176956 10
     0.029574     0.181427 11
     0.097413     0.189733 12
     0.228696     0.194313 13
     0.140502     0.201600 14
     0.131786     0.203947 15
     0.151366     0.214466 16
     0.008760     0.223351 17
     0.099436     0.223351 18
     0.042160     0.225819 19
     0.174508     0.267566 20
     0.266588     0.289150 21
     0.728257     0.347563 22
 
                       Excitation           Energy                Norm of
 Iteration 23         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.347562969         0.0000051             0.1983331
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23342.232                   Wall time [min]:  3787.063
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.381039     0.093509  1
     0.204740     0.100952  2
     0.030181     0.111783  3
     0.011213     0.137182  4
     0.026193     0.140245  5
     0.045078     0.150462  6
     0.043542     0.160270  7
     0.006138     0.161924  8
     0.019354     0.173014  9
     0.089915     0.176957 10
     0.015294     0.181260 11
     0.139660     0.186787 12
     0.131726     0.191543 13
     0.198886     0.199399 14
     0.075172     0.201590 15
     0.138107     0.213996 16
     0.044156     0.219949 17
     0.010848     0.223453 18
     0.101548     0.223453 19
     0.071611     0.227483 20
     0.185187     0.271401 21
     0.278617     0.289325 22
     0.723037     0.348042 23
 
                       Excitation           Energy                Norm of
 Iteration 24         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.348042495         0.0004795             0.1987275
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23367.770                   Wall time [min]:  3791.972
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.378487     0.088801  1
     0.178861     0.100886  2
     0.021527     0.111130  3
     0.020337     0.137130  4
     0.021702     0.140249  5
     0.059597     0.150319  6
     0.005948     0.159898  7
     0.017231     0.161890  8
     0.016355     0.172990  9
     0.088044     0.176919 10
     0.021243     0.180821 11
     0.180030     0.187552 12
     0.040677     0.187552 13
     0.123133     0.193558 14
     0.101988     0.200043 15
     0.051083     0.210224 16
     0.141242     0.214049 17
     0.023513     0.220447 18
     0.092049     0.223101 19
     0.077221     0.225542 20
     0.138610     0.229216 21
     0.264893     0.270722 22
     0.248740     0.294004 23
     0.722080     0.348155 24
 
                       Excitation           Energy                Norm of
 Iteration 25         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.348155035         0.0001125             0.1984913
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23392.634                   Wall time [min]:  3796.234
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.375437     0.086624  1
     0.178734     0.100886  2
     0.025232     0.111105  3
     0.012156     0.136613  4
     0.007707     0.140000  5
     0.045703     0.149981  6
     0.011925     0.159550  7
     0.015784     0.161872  8
     0.023549     0.173072  9
     0.084394     0.174079 10
     0.022154     0.179877 11
     0.062047     0.182514 12
     0.249792     0.189636 13
     0.149815     0.193040 14
     0.017455     0.198718 15
     0.088895     0.200345 16
     0.140176     0.213945 17
     0.007979     0.217935 18
     0.037226     0.220756 19
     0.094680     0.223101 20
     0.077317     0.226995 21
     0.146054     0.229164 22
     0.294244     0.273280 23
     0.142888     0.299585 24
     0.720839     0.348291 25
 
                       Excitation           Energy                Norm of
 Iteration 26         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.348290990         0.0001360             0.1981752
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23417.365                   Wall time [min]:  3800.514
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.377950     0.086479  1
     0.161230     0.100241  2
     0.052634     0.110146  3
     0.012000     0.136614  4
     0.011555     0.139832  5
     0.048820     0.149908  6
     0.013343     0.159472  7
     0.016257     0.161867  8
     0.024999     0.172914  9
     0.077009     0.173886 10
     0.046363     0.179799 11
     0.084765     0.181792 12
     0.257781     0.189516 13
     0.145847     0.192141 14
     0.069480     0.193843 15
     0.044795     0.199550 16
     0.159106     0.213548 17
     0.006792     0.217453 18
     0.042863     0.219620 19
     0.085186     0.221399 20
     0.062430     0.223068 21
     0.036300     0.227956 22
     0.100465     0.232145 23
     0.292015     0.274286 24
     0.137343     0.299806 25
     0.720534     0.348278 26
 
                       Excitation           Energy                Norm of
 Iteration 27         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.348278385        -0.0000126             0.1981652
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23441.949                   Wall time [min]:  3804.721
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.395949     0.080809  1
     0.012172     0.096877  2
     0.153120     0.107889  3
     0.000548     0.136531  4
     0.016941     0.139725  5
     0.052760     0.149897  6
     0.045969     0.157091  7
     0.013802     0.161827  8
     0.049803     0.170896  9
     0.075284     0.174035 10
     0.106680     0.178855 11
     0.161681     0.181963 12
     0.254309     0.184287 13
     0.077382     0.192460 14
     0.023770     0.193949 15
     0.068121     0.194307 16
     0.194307     0.211279 17
     0.031592     0.215835 18
     0.010241     0.217820 19
     0.053619     0.220763 20
     0.076818     0.223099 21
     0.011178     0.227112 22
     0.062961     0.231560 23
     0.081669     0.234474 24
     0.319906     0.279149 25
     0.051529     0.304399 26
     0.717889     0.348311 27
 
                       Excitation           Energy                Norm of
 Iteration 28         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.348311464         0.0000331             0.1980215
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23466.812                   Wall time [min]:  3809.032
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.386439     0.073507  1
     0.036769     0.096061  2
     0.153063     0.107890  3
     0.023160     0.135817  4
     0.010641     0.139758  5
     0.068021     0.149551  6
     0.037362     0.157144  7
     0.014404     0.161827  8
     0.018278     0.169695  9
     0.027903     0.172234 10
     0.230664     0.177664 11
     0.171719     0.180403 12
     0.252314     0.184073 13
     0.049118     0.191885 14
     0.086744     0.193597 15
     0.088424     0.194425 16
     0.030464     0.203045 17
     0.184335     0.212500 18
     0.013122     0.217037 19
     0.076537     0.219103 20
     0.013960     0.221984 21
     0.085161     0.223015 22
     0.036965     0.228967 23
     0.007205     0.232442 24
     0.060666     0.240214 25
     0.348680     0.282683 26
     0.062447     0.316069 27
     0.709050     0.348473 28
 
                       Excitation           Energy                Norm of
 Iteration 29         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.348472962         0.0001615             0.1979985
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23492.136                   Wall time [min]:  3813.916
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.381734     0.073106  1
     0.061510     0.094083  2
     0.155867     0.107652  3
     0.045396     0.132922  4
     0.012331     0.139547  5
     0.078592     0.147008  6
     0.005587     0.152510  7
     0.008638     0.158796  8
     0.013867     0.161830  9
     0.053385     0.171130 10
     0.154611     0.175100 11
     0.045007     0.179775 12
     0.190893     0.183908 13
     0.186177     0.189183 14
     0.044494     0.191839 15
     0.071238     0.193630 16
     0.058809     0.203583 17
     0.027875     0.203583 18
     0.153921     0.213137 19
     0.023013     0.217052 20
     0.010262     0.221957 21
     0.012178     0.221957 22
     0.092683     0.223366 23
     0.014229     0.232092 24
     0.000375     0.232592 25
     0.067438     0.241166 26
     0.349092     0.282562 27
     0.057950     0.315166 28
     0.710617     0.348495 29
 
                       Excitation           Energy                Norm of
 Iteration 30         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.348495177         0.0000222             0.1985831
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23516.938                   Wall time [min]:  3818.164
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.355541     0.065617  1
     0.134329     0.092217  2
     0.171608     0.107147  3
     0.055429     0.132436  4
     0.010728     0.139490  5
     0.080061     0.147011  6
     0.022638     0.150099  7
     0.002814     0.155784  8
     0.014681     0.161804  9
     0.022784     0.166629 10
     0.051681     0.171241 11
     0.152001     0.175046 12
     0.039865     0.179766 13
     0.174067     0.183784 14
     0.037037     0.191580 15
     0.153694     0.192441 16
     0.151177     0.194195 17
     0.086036     0.203876 18
     0.065018     0.210456 19
     0.118080     0.214646 20
     0.091581     0.218758 21
     0.015001     0.221993 22
     0.079334     0.223225 23
     0.034542     0.225070 24
     0.007665     0.232495 25
     0.002675     0.233612 26
     0.081087     0.243757 27
     0.354960     0.282065 28
     0.021034     0.329591 29
     0.697795     0.348334 30
 
                       Excitation           Energy                Norm of
 Iteration 31         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.348334096        -0.0001611             0.1979181
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23541.674                   Wall time [min]:  3822.382
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.352571     0.061178  1
     0.094347     0.091002  2
     0.159032     0.107017  3
     0.019671     0.131248  4
     0.000129     0.139350  5
     0.023672     0.145646  6
     0.005749     0.150119  7
     0.082856     0.153495  8
     0.017869     0.161797  9
     0.095461     0.164885 10
     0.042842     0.171111 11
     0.229720     0.173639 12
     0.121380     0.178345 13
     0.187096     0.182440 14
     0.041936     0.187835 15
     0.114249     0.191856 16
     0.108525     0.194086 17
     0.102780     0.203792 18
     0.040784     0.210963 19
     0.058273     0.213306 20
     0.069934     0.216231 21
     0.091453     0.218763 22
     0.056152     0.222519 23
     0.026396     0.224099 24
     0.065751     0.230508 25
     0.002669     0.232513 26
     0.074679     0.237292 27
     0.006751     0.247419 28
     0.354480     0.282066 29
     0.714268     0.349226 30
     0.201277     0.366600 31
 
                       Excitation           Energy                Norm of
 Iteration 32         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.349225937         0.0008918             0.2033048
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23566.703                   Wall time [min]:  3826.751
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.350144     0.060915  1
     0.076141     0.088568  2
     0.157849     0.107002  3
     0.000760     0.130807  4
     0.015547     0.139087  5
     0.032991     0.144486  6
     0.055008     0.146838  7
     0.089086     0.153276  8
     0.017459     0.161767  9
     0.020405     0.166367 10
     0.126270     0.166367 11
     0.008212     0.171915 12
     0.046532     0.171915 13
     0.074107     0.180655 14
     0.040321     0.186722 15
     0.132511     0.191770 16
     0.114638     0.194008 17
     0.101713     0.203822 18
     0.016474     0.207722 19
     0.120608     0.212846 20
     0.012524     0.214125 21
     0.018361     0.217422 22
     0.093818     0.219029 23
     0.061896     0.222708 24
     0.022400     0.224095 25
     0.067180     0.230524 26
     0.002640     0.232513 27
     0.089658     0.238189 28
     0.126035     0.255420 29
     0.346598     0.282886 30
     0.710548     0.348627 31
     0.120517     0.435203 32
 
                       Excitation           Energy                Norm of
 Iteration 33         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.348627378        -0.0005986             0.1987903
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23592.395                   Wall time [min]:  3831.683
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.348142     0.060493  1
     0.096551     0.083177  2
     0.150846     0.106507  3
     0.004439     0.130765  4
     0.026487     0.138463  5
     0.033441     0.144479  6
     0.050391     0.146835  7
     0.092643     0.152829  8
     0.017341     0.161760  9
     0.002023     0.164681 10
     0.054704     0.166916 11
     0.075790     0.166916 12
     0.192489     0.171452 13
     0.075286     0.180650 14
     0.098857     0.185765 15
     0.065790     0.186702 16
     0.021947     0.193302 17
     0.008965     0.201655 18
     0.073253     0.206509 19
     0.041498     0.211715 20
     0.092754     0.213792 21
     0.056167     0.217149 22
     0.009611     0.218462 23
     0.190329     0.220913 24
     0.089073     0.222750 25
     0.089650     0.229891 26
     0.122169     0.229891 27
     0.007055     0.232521 28
     0.162499     0.238150 29
     0.263697     0.258754 30
     0.284925     0.284525 31
     0.676848     0.353020 32
     0.159853     0.459900 33
 
                       Excitation           Energy                Norm of
 Iteration 34         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.353020103         0.0043927             0.2023451
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23617.477                   Wall time [min]:  3835.930
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.348153     0.060618  1
     0.075380     0.081841  2
     0.163637     0.105073  3
     0.006020     0.127659  4
     0.026558     0.138457  5
     0.007575     0.141167  6
     0.050693     0.146829  7
     0.085198     0.151985  8
     0.017325     0.161760  9
     0.023500     0.163847 10
     0.030951     0.166669 11
     0.089655     0.166669 12
     0.198672     0.171464 13
     0.150499     0.177090 14
     0.059299     0.180673 15
     0.062970     0.185817 16
     0.022092     0.193296 17
     0.040246     0.200076 18
     0.057990     0.204188 19
     0.003608     0.206564 20
     0.084266     0.213240 21
     0.052733     0.216716 22
     0.016395     0.218459 23
     0.135581     0.219566 24
     0.030150     0.222603 25
     0.040481     0.224295 26
     0.121007     0.228566 27
     0.012402     0.232511 28
     0.018360     0.233833 29
     0.102263     0.259897 30
     0.053611     0.260339 31
     0.325215     0.288032 32
     0.657073     0.355698 33
     0.150738     0.464019 34
 
                       Excitation           Energy                Norm of
 Iteration 35         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.355698433         0.0026783             0.2044140
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23642.308                   Wall time [min]:  3840.146
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.348280     0.060598  1
     0.073774     0.081134  2
     0.157293     0.104598  3
     0.002131     0.127533  4
     0.032450     0.137839  5
     0.006857     0.140904  6
     0.047365     0.146884  7
     0.082737     0.151730  8
     0.007812     0.161663  9
     0.026902     0.164404 10
     0.074307     0.164404 11
     0.142040     0.166933 12
     0.236299     0.171600 13
     0.153215     0.175171 14
     0.000489     0.179713 15
     0.033350     0.185266 16
     0.009540     0.193165 17
     0.037676     0.200058 18
     0.047917     0.203910 19
     0.006700     0.206644 20
     0.089536     0.212348 21
     0.052754     0.214458 22
     0.016442     0.218469 23
     0.096936     0.219023 24
     0.018901     0.222151 25
     0.033297     0.224212 26
     0.078912     0.228071 27
     0.222142     0.230793 28
     0.042172     0.232532 29
     0.129461     0.234298 30
     0.098685     0.259940 31
     0.012038     0.260726 32
     0.351387     0.288020 33
     0.635524     0.362904 34
     0.142624     0.464663 35
 
                       Excitation           Energy                Norm of
 Iteration 36         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.362903641         0.0072052             0.2123369
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23667.577                   Wall time [min]:  3844.373
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.346900     0.060296  1
     0.073285     0.081132  2
     0.158724     0.104563  3
     0.011154     0.126232  4
     0.031508     0.137846  5
     0.013792     0.140284  6
     0.039517     0.146849  7
     0.090288     0.151372  8
     0.011702     0.161529  9
     0.086484     0.162873 10
     0.107012     0.163703 11
     0.182421     0.167426 12
     0.253748     0.171757 13
     0.155285     0.174043 14
     0.018229     0.179550 15
     0.057443     0.183006 16
     0.009370     0.193143 17
     0.023186     0.199299 18
     0.046863     0.202441 19
     0.003694     0.204221 20
     0.003236     0.206645 21
     0.068297     0.213278 22
     0.062409     0.214524 23
     0.013039     0.218479 24
     0.100983     0.219080 25
     0.006226     0.222639 26
     0.038551     0.224777 27
     0.065699     0.228001 28
     0.226088     0.230938 29
     0.040330     0.232534 30
     0.132576     0.234311 31
     0.047507     0.260375 32
     0.032058     0.260375 33
     0.351353     0.287933 34
     0.635559     0.362925 35
     0.141806     0.465750 36
 
                       Excitation           Energy                Norm of
 Iteration 37         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.362924932         0.0000213             0.2123655
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23692.673                   Wall time [min]:  3848.615
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.346649     0.060253  1
     0.073596     0.081130  2
     0.159582     0.104524  3
     0.013298     0.125781  4
     0.031510     0.137846  5
     0.014917     0.140149  6
     0.038172     0.146818  7
     0.091362     0.151329  8
     0.016371     0.161099  9
     0.005309     0.162710 10
     0.079446     0.162710 11
     0.041750     0.168908 12
     0.161917     0.168908 13
     0.218222     0.171300 14
     0.094138     0.175801 15
     0.020629     0.179550 16
     0.049191     0.184024 17
     0.009576     0.193154 18
     0.037000     0.199931 19
     0.052824     0.204256 20
     0.007169     0.206678 21
     0.095475     0.210231 22
     0.047664     0.214471 23
     0.020248     0.218464 24
     0.092245     0.218949 25
     0.041054     0.221300 26
     0.016178     0.223368 27
     0.130938     0.227972 28
     0.175005     0.229396 29
     0.046609     0.232527 30
     0.065770     0.233976 31
     0.154616     0.241900 32
     0.102252     0.260406 33
     0.000288     0.260406 34
     0.350193     0.287858 35
     0.635353     0.363091 36
     0.139610     0.467339 37
 
                       Excitation           Energy                Norm of
 Iteration 38         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.363090739         0.0001658             0.2125048
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23717.555                   Wall time [min]:  3852.886
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.345950     0.059277  1
     0.074431     0.081126  2
     0.159183     0.104521  3
     0.008753     0.125199  4
     0.032041     0.137818  5
     0.014484     0.140103  6
     0.036063     0.146724  7
     0.090239     0.151102  8
     0.002719     0.160606  9
     0.044485     0.160606 10
     0.004855     0.161553 11
     0.114061     0.168440 12
     0.030958     0.168440 13
     0.264258     0.171858 14
     0.232822     0.173126 15
     0.025816     0.179343 16
     0.044673     0.183683 17
     0.005893     0.193097 18
     0.038980     0.199946 19
     0.082680     0.202866 20
     0.015175     0.206302 21
     0.067263     0.207584 22
     0.006082     0.213978 23
     0.041284     0.216404 24
     0.032368     0.218764 25
     0.095895     0.218981 26
     0.011644     0.222487 27
     0.116505     0.227884 28
     0.026260     0.227884 29
     0.040135     0.232293 30
     0.102983     0.232990 31
     0.210962     0.237271 32
     0.003423     0.250075 33
     0.178664     0.260994 34
     0.068619     0.260994 35
     0.349354     0.288070 36
     0.635492     0.363091 37
     0.139990     0.467395 38
 
                       Excitation           Energy                Norm of
 Iteration 39         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.363091348         0.0000006             0.2125218
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23742.404                   Wall time [min]:  3857.158
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.332795     0.054597  1
     0.102523     0.080577  2
     0.162419     0.104470  3
     0.013479     0.125079  4
     0.032282     0.137819  5
     0.031243     0.139581  6
     0.024153     0.146472  7
     0.107141     0.150758  8
     0.006802     0.154548  9
     0.030521     0.159781 10
     0.057092     0.161840 11
     0.059138     0.168188 12
     0.098963     0.168599 13
     0.263824     0.171847 14
     0.269822     0.172310 15
     0.023760     0.179312 16
     0.048142     0.183584 17
     0.005779     0.193097 18
     0.042963     0.199750 19
     0.077746     0.202616 20
     0.012369     0.206304 21
     0.074817     0.207313 22
     0.042110     0.212480 23
     0.090720     0.215520 24
     0.085464     0.218285 25
     0.016936     0.218759 26
     0.016207     0.222472 27
     0.092644     0.225711 28
     0.118533     0.228132 29
     0.063139     0.231664 30
     0.026564     0.232470 31
     0.112416     0.236256 32
     0.187089     0.246624 33
     0.108504     0.251367 34
     0.145620     0.260995 35
     0.053210     0.260995 36
     0.320549     0.290480 37
     0.639236     0.363546 38
     0.131109     0.471411 39
 
                       Excitation           Energy                Norm of
 Iteration 40         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.363546301         0.0004550             0.2127161
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23767.649                   Wall time [min]:  3861.428
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.331317     0.054216  1
     0.098790     0.080539  2
     0.165251     0.104403  3
     0.015446     0.125060  4
     0.031143     0.137784  5
     0.031610     0.139585  6
     0.022260     0.146463  7
     0.111666     0.150724  8
     0.007830     0.154488  9
     0.005729     0.158228 10
     0.032004     0.161573 11
     0.014194     0.168266 12
     0.101882     0.168693 13
     0.264400     0.171935 14
     0.269067     0.172267 15
     0.006159     0.176018 16
     0.001025     0.179885 17
     0.005162     0.193088 18
     0.079926     0.197813 19
     0.056270     0.200250 20
     0.028751     0.205386 21
     0.010180     0.206333 22
     0.009126     0.210839 23
     0.076507     0.215383 24
     0.081844     0.218087 25
     0.085066     0.218343 26
     0.056975     0.219225 27
     0.027795     0.223918 28
     0.076159     0.228393 29
     0.002887     0.230101 30
     0.041835     0.232445 31
     0.032462     0.233647 32
     0.158046     0.240511 33
     0.250056     0.247183 34
     0.024190     0.252953 35
     0.047105     0.262477 36
     0.136746     0.262477 37
     0.317865     0.290584 38
     0.639124     0.364124 39
     0.124051     0.477493 40
 
                       Excitation           Energy                Norm of
 Iteration 41         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.364123783         0.0005775             0.2123020
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23792.658                   Wall time [min]:  3865.692
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.327961     0.052766  1
     0.094665     0.080502  2
     0.167196     0.104372  3
     0.003747     0.123713  4
     0.031227     0.137722  5
     0.023992     0.139186  6
     0.041597     0.145999  7
     0.108482     0.150742  8
     0.017463     0.153284  9
     0.002355     0.156521 10
     0.023949     0.161452 11
     0.021372     0.168240 12
     0.099475     0.168857 13
     0.258484     0.171667 14
     0.268053     0.172447 15
     0.015995     0.175240 16
     0.007727     0.179731 17
     0.000880     0.192972 18
     0.082579     0.197408 19
     0.044982     0.199872 20
     0.037750     0.204870 21
     0.001727     0.206806 22
     0.008371     0.209868 23
     0.052455     0.213418 24
     0.050907     0.217695 25
     0.045214     0.217695 26
     0.027994     0.219064 27
     0.037431     0.223790 28
     0.080697     0.227776 29
     0.011343     0.230068 30
     0.034254     0.232243 31
     0.041667     0.233356 32
     0.088230     0.238045 33
     0.119602     0.241106 34
     0.263480     0.248250 35
     0.049633     0.253136 36
     0.049155     0.262557 37
     0.133396     0.262557 38
     0.316519     0.290549 39
     0.636990     0.364367 40
     0.124518     0.477817 41
 
                       Excitation           Energy                Norm of
 Iteration 42         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.364367365         0.0002436             0.2125413
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23817.906                   Wall time [min]:  3870.156
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.328100     0.052747  1
     0.094645     0.080501  2
     0.167358     0.104369  3
     0.005561     0.123424  4
     0.025946     0.137567  5
     0.032444     0.139033  6
     0.041555     0.145999  7
     0.111576     0.150703  8
     0.016024     0.152883  9
     0.001550     0.156528 10
     0.023337     0.161448 11
     0.050631     0.168131 12
     0.092074     0.168706 13
     0.264713     0.171898 14
     0.268865     0.172280 15
     0.017296     0.174684 16
     0.008073     0.179724 17
     0.005329     0.192936 18
     0.068316     0.195141 19
     0.010852     0.199524 20
     0.037882     0.204868 21
     0.007559     0.206807 22
     0.014919     0.209616 23
     0.058678     0.213191 24
     0.034691     0.217319 25
     0.012629     0.217319 26
     0.029848     0.218166 27
     0.043071     0.223464 28
     0.064670     0.227809 29
     0.006178     0.228525 30
     0.001236     0.230552 31
     0.052451     0.233267 32
     0.038408     0.235743 33
     0.128841     0.239590 34
     0.061673     0.242681 35
     0.263125     0.248243 36
     0.049690     0.253241 37
     0.147295     0.262473 38
     0.114315     0.262900 39
     0.316511     0.290573 40
     0.636963     0.364391 41
     0.125435     0.478665 42
 
                       Excitation           Energy                Norm of
 Iteration 43         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.364390702         0.0000233             0.2126435
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23842.851                   Wall time [min]:  3874.394
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.322292     0.048772  1
     0.090053     0.080492  2
     0.165232     0.104360  3
     0.016857     0.123154  4
     0.041095     0.137371  5
     0.035399     0.138891  6
     0.027207     0.145797  7
     0.134316     0.150257  8
     0.000341     0.152121  9
     0.001523     0.156530 10
     0.020443     0.161427 11
     0.037950     0.168167 12
     0.070555     0.168796 13
     0.023393     0.171805 14
     0.256851     0.171805 15
     0.016742     0.174680 16
     0.003650     0.179255 17
     0.013471     0.192841 18
     0.075326     0.194955 19
     0.005874     0.199358 20
     0.053508     0.202673 21
     0.016660     0.206318 22
     0.007725     0.208050 23
     0.029350     0.212144 24
     0.010177     0.217192 25
     0.044339     0.217192 26
     0.021803     0.218662 27
     0.006540     0.221454 28
     0.061011     0.226060 29
     0.070944     0.227735 30
     0.055370     0.229935 31
     0.064334     0.231202 32
     0.007229     0.233466 33
     0.124231     0.239177 34
     0.071322     0.239767 35
     0.033451     0.242854 36
     0.257203     0.251407 37
     0.037444     0.253677 38
     0.184307     0.261952 39
     0.002279     0.265633 40
     0.309136     0.291053 41
     0.638095     0.364513 42
     0.121662     0.481247 43
 
                       Excitation           Energy                Norm of
 Iteration 44         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.364512712         0.0001220             0.2127927
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23868.710                   Wall time [min]:  3879.417
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.319659     0.047516  1
     0.096343     0.079655  2
     0.165467     0.104359  3
     0.016780     0.123151  4
     0.043232     0.137050  5
     0.036825     0.138895  6
     0.024083     0.145217  7
     0.133637     0.150216  8
     0.002530     0.152050  9
     0.005952     0.155693 10
     0.020085     0.161425 11
     0.068365     0.167928 12
     0.069694     0.168724 13
     0.250410     0.171777 14
     0.036902     0.171777 15
     0.016730     0.174680 16
     0.002023     0.179052 17
     0.047856     0.192359 18
     0.027114     0.192884 19
     0.012415     0.199109 20
     0.042279     0.202469 21
     0.029527     0.206132 22
     0.027691     0.208021 23
     0.080704     0.210832 24
     0.070185     0.214170 25
     0.016530     0.217616 26
     0.016791     0.218536 27
     0.009906     0.221487 28
     0.050162     0.224575 29
     0.063612     0.227607 30
     0.016870     0.229910 31
     0.010225     0.229910 32
     0.012593     0.233226 33
     0.112212     0.239133 34
     0.054643     0.239755 35
     0.004654     0.242770 36
     0.192310     0.246669 37
     0.181371     0.251596 38
     0.085359     0.254237 39
     0.138741     0.262678 40
     0.011199     0.267684 41
     0.282932     0.294218 42
     0.639493     0.364631 43
     0.116867     0.483108 44
 
                       Excitation           Energy                Norm of
 Iteration 45         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.364631267         0.0001186             0.2128708
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23894.052                   Wall time [min]:  3883.867
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.319357     0.047058  1
     0.096099     0.079659  2
     0.165507     0.104359  3
     0.017993     0.122617  4
     0.042781     0.136894  5
     0.038833     0.138902  6
     0.013067     0.144556  7
     0.137198     0.150086  8
     0.000735     0.151955  9
     0.005611     0.155628 10
     0.018953     0.161399 11
     0.041214     0.167751 12
     0.036772     0.168734 13
     0.003293     0.171667 14
     0.224529     0.171667 15
     0.111301     0.172682 16
     0.002726     0.178751 17
     0.027733     0.192026 18
     0.044255     0.192751 19
     0.020788     0.198297 20
     0.046739     0.202578 21
     0.043591     0.205177 22
     0.009291     0.207629 23
     0.009408     0.207629 24
     0.074155     0.214147 25
     0.008551     0.217317 26
     0.006717     0.218463 27
     0.013452     0.221225 28
     0.024383     0.223102 29
     0.065579     0.227604 30
     0.037858     0.229526 31
     0.007761     0.229846 32
     0.012896     0.233065 33
     0.008199     0.238665 34
     0.139082     0.239381 35
     0.075197     0.241264 36
     0.186247     0.245327 37
     0.189304     0.251549 38
     0.080434     0.254247 39
     0.011503     0.254611 40
     0.124711     0.262979 41
     0.018012     0.267825 42
     0.274524     0.294831 43
     0.640677     0.365040 44
     0.112335     0.485208 45
 
                       Excitation           Energy                Norm of
 Iteration 46         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.365040017         0.0004088             0.2131824
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23919.554                   Wall time [min]:  3888.191
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.320358     0.046705  1
     0.092913     0.079194  2
     0.162584     0.104222  3
     0.020378     0.122509  4
     0.046655     0.136791  5
     0.037956     0.138821  6
     0.011061     0.143923  7
     0.137239     0.150084  8
     0.005065     0.151921  9
     0.000418     0.155202 10
     0.019860     0.161395 11
     0.038171     0.167756 12
     0.026350     0.168736 13
     0.247176     0.171442 14
     0.001588     0.171442 15
     0.270249     0.172016 16
     0.002578     0.178647 17
     0.027276     0.191787 18
     0.043353     0.192746 19
     0.000164     0.196859 20
     0.042137     0.202536 21
     0.005875     0.205888 22
     0.020542     0.206573 23
     0.036635     0.206573 24
     0.029469     0.209817 25
     0.082386     0.213976 26
     0.011231     0.217464 27
     0.021631     0.218082 28
     0.027950     0.223354 29
     0.052333     0.225398 30
     0.018546     0.229520 31
     0.016614     0.229741 32
     0.005424     0.232561 33
     0.046215     0.235299 34
     0.019857     0.238714 35
     0.138527     0.239429 36
     0.067710     0.241273 37
     0.179192     0.245349 38
     0.186237     0.251589 39
     0.029017     0.254515 40
     0.106435     0.255230 41
     0.025821     0.266503 42
     0.055837     0.266503 43
     0.279237     0.295371 44
     0.639000     0.365165 45
     0.112413     0.485578 46
 
                       Excitation           Energy                Norm of
 Iteration 47         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.365165158         0.0001251             0.2132248
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23944.562                   Wall time [min]:  3892.449
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.315052     0.044863  1
     0.118805     0.078025  2
     0.168973     0.103820  3
     0.025207     0.121878  4
     0.038425     0.136566  5
     0.041601     0.138810  6
     0.036469     0.143654  7
     0.140652     0.149562  8
     0.042297     0.150922  9
     0.008216     0.155308 10
     0.020171     0.161395 11
     0.071814     0.167527 12
     0.141403     0.167527 13
     0.015543     0.168895 14
     0.054257     0.172033 15
     0.174006     0.172033 16
     0.024052     0.178509 17
     0.024063     0.191753 18
     0.021995     0.192602 19
     0.038436     0.195137 20
     0.020735     0.203111 21
     0.015687     0.203435 22
     0.005396     0.205719 23
     0.075756     0.207153 24
     0.003165     0.207153 25
     0.021309     0.211994 26
     0.079785     0.214874 27
     0.011231     0.217465 28
     0.069403     0.220894 29
     0.034618     0.224660 30
     0.044033     0.228680 31
     0.051701     0.229617 32
     0.010631     0.232603 33
     0.075539     0.233944 34
     0.016064     0.237191 35
     0.046159     0.238899 36
     0.129479     0.239473 37
     0.048787     0.241986 38
     0.230823     0.247198 39
     0.144865     0.251493 40
     0.053167     0.254553 41
     0.064810     0.255328 42
     0.035293     0.266305 43
     0.008242     0.266856 44
     0.279186     0.295372 45
     0.625860     0.371146 46
     0.092220     0.491539 47
 
                       Excitation           Energy                Norm of
 Iteration 48         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.371145530         0.0059804             0.2228018
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23969.708                   Wall time [min]:  3896.733
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.314867     0.044814  1
     0.110148     0.077569  2
     0.174399     0.103719  3
     0.037146     0.121045  4
     0.050071     0.136365  5
     0.042772     0.138234  6
     0.037512     0.143375  7
     0.144856     0.149469  8
     0.044688     0.150933  9
     0.008255     0.155298 10
     0.021150     0.161389 11
     0.062670     0.167468 12
     0.142220     0.167468 13
     0.015600     0.168758 14
     0.175239     0.171977 15
     0.055704     0.171977 16
     0.023024     0.178505 17
     0.014760     0.190958 18
     0.027714     0.192568 19
     0.037296     0.195120 20
     0.047379     0.200588 21
     0.005922     0.204139 22
     0.008359     0.205759 23
     0.003963     0.207128 24
     0.075680     0.207128 25
     0.014890     0.212043 26
     0.018773     0.212043 27
     0.106748     0.216363 28
     0.061788     0.217690 29
     0.033251     0.223038 30
     0.053916     0.225737 31
     0.037701     0.228680 32
     0.027421     0.232350 33
     0.033522     0.232741 34
     0.026783     0.234572 35
     0.053748     0.238555 36
     0.091795     0.238967 37
     0.049758     0.241974 38
     0.081408     0.243484 39
     0.039717     0.250060 40
     0.254000     0.254185 41
     0.197240     0.254807 42
     0.140980     0.255415 43
     0.139306     0.265079 44
     0.037533     0.271434 45
     0.248684     0.296495 46
     0.622491     0.373186 47
     0.098278     0.492697 48
 
                       Excitation           Energy                Norm of
 Iteration 49         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.373185880         0.0020403             0.2240795
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 23994.838                   Wall time [min]:  3901.007
 
 Calculate sigma vector for root  9
 
 Overlap with the target guess and the eigenvalue:
     0.314899     0.044809  1
     0.107125     0.077276  2
     0.177536     0.103372  3
     0.037620     0.120441  4
     0.053791     0.136243  5
     0.042806     0.138232  6
     0.044431     0.142929  7
     0.146857     0.149230  8
     0.039842     0.150938  9
     0.013445     0.154774 10
     0.017742     0.161376 11
     0.174967     0.166717 12
     0.127545     0.167340 13
     0.012075     0.168748 14
     0.049941     0.172015 15
     0.156119     0.172015 16
     0.025190     0.178500 17
     0.022155     0.191062 18
     0.020004     0.192453 19
     0.033508     0.195109 20
     0.073982     0.199707 21
     0.007806     0.204209 22
     0.010475     0.205663 23
     0.001721     0.207134 24
     0.069354     0.207134 25
     0.002968     0.211971 26
     0.017845     0.211971 27
     0.120526     0.215847 28
     0.025273     0.216709 29
     0.029905     0.219637 30
     0.021767     0.223936 31
     0.029932     0.228681 32
     0.106245     0.229282 33
     0.004094     0.232362 34
     0.018851     0.232933 35
     0.008751     0.235844 36
     0.056127     0.238563 37
     0.101844     0.239174 38
     0.073695     0.242025 39
     0.043970     0.247781 40
     0.027427     0.251678 41
     0.232514     0.254228 42
     0.258064     0.255222 43
     0.065595     0.255649 44
     0.118304     0.265913 45
     0.032743     0.271819 46
     0.256118     0.296535 47
     0.620800     0.374475 48
     0.090382     0.495261 49
 
                       Excitation           Energy                Norm of
 Iteration 50         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root  9           0.374475049         0.0012892             0.2253149
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 24019.870                   Wall time [min]:  3905.249
 
 ERROR : Convergence not achieved in                     50  iterations!
 
 The micro iteration of pre-optimization has converged in 49 steps.
 
 
 ============================================================================
 
 The macro iteration of pre-optimization has converged in 50 steps!
 
 Starting DF-LR-CC2 iteration for root  9
 
 Iteration   1
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.911404094        -0.0175151             0.2337283
 ============================================================================
 CPU time [min]: 24045.463                   Wall time [min]:  3909.851
 
 Iteration   2
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.009433258        -0.0980292             0.1691271
 ============================================================================
 CPU time [min]: 24070.259                   Wall time [min]:  3914.094
 
 Iteration   3
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.026797759        -0.0173645             0.1505447
 ============================================================================
 CPU time [min]: 24095.189                   Wall time [min]:  3918.357
 
 Iteration   4
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.090797800        -0.0640000             0.1554293
 ============================================================================
 CPU time [min]: 24120.386                   Wall time [min]:  3923.064
 
 Iteration   5
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.100881659        -0.0100839             0.1573710
 ============================================================================
 CPU time [min]: 24145.244                   Wall time [min]:  3927.322
 
 Iteration   6
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.079742483         0.0211392             0.1448515
 ============================================================================
 CPU time [min]: 24170.054                   Wall time [min]:  3931.551
 
 Iteration   7
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.083731375        -0.0039889             0.1171130
 ============================================================================
 CPU time [min]: 24194.820                   Wall time [min]:  3935.792
 
 Iteration   8
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.115348787        -0.0316174             0.0902987
 ============================================================================
 CPU time [min]: 24219.621                   Wall time [min]:  3940.022
 
 Iteration   9
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.119923016        -0.0045742             0.0982537
 ============================================================================
 CPU time [min]: 24244.391                   Wall time [min]:  3944.263
 
 Iteration  10
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.067275373         0.0526476             0.1200714
 ============================================================================
 CPU time [min]: 24269.219                   Wall time [min]:  3948.496
 
 Iteration  11
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.098485177        -0.0312098             0.0911491
 ============================================================================
 CPU time [min]: 24294.074                   Wall time [min]:  3952.736
 
 Iteration  12
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.094079404         0.0044058             0.1057141
 ============================================================================
 CPU time [min]: 24318.832                   Wall time [min]:  3956.932
 
 Iteration  13
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.090366370         0.0037130             0.0929749
 ============================================================================
 CPU time [min]: 24343.797                   Wall time [min]:  3961.165
 
 Iteration  14
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.093393042        -0.0030267             0.1032446
 ============================================================================
 CPU time [min]: 24369.038                   Wall time [min]:  3965.881
 
 Iteration  15
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.089917558         0.0034755             0.0960806
 ============================================================================
 CPU time [min]: 24393.672                   Wall time [min]:  3970.101
 
 Iteration  16
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.093045475        -0.0031279             0.1007755
 ============================================================================
 CPU time [min]: 24418.317                   Wall time [min]:  3974.334
 
 
 Final result in atomic units for root  9:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total LR-CC2 energy:           -7714.093045475448
 CC2 excitation energy:             0.175318582392
 Spin multiplicity:                 1
 
 ============================================================================
 
 Oscillator strength is not implemented for CC2 method!
 Retrieve a J_ai^Q fitted MO integral list...
 Retrieve a J_ij^Q fitted MO integral list in upper triangle form...
 Retrieve a J_ab^Q fitted MO integral list in upper triangle form...
 Unpack the upper triangle lists
 
 Starting DF-CC2 iteration for root 10
 
 Iteration   1
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.222340753        -6.5308858             0.3748742
 ============================================================================
 CPU time [min]: 24431.391                   Wall time [min]:  3976.604
 
 Iteration   2
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.507269050        -0.2849283             0.2318665
 ============================================================================
 CPU time [min]: 24444.015                   Wall time [min]:  3978.749
 
 Iteration   3
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.879488108        -0.3722191             0.1442417
 ============================================================================
 CPU time [min]: 24456.603                   Wall time [min]:  3980.933
 
 Iteration   4
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.165054742        -0.2855666             0.0706030
 ============================================================================
 CPU time [min]: 24469.650                   Wall time [min]:  3983.652
 
 Iteration   5
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.154732405         0.0103223             0.0487626
 ============================================================================
 CPU time [min]: 24482.033                   Wall time [min]:  3985.762
 
 Iteration   6
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.249968497        -0.0952361             0.0309044
 ============================================================================
 CPU time [min]: 24494.682                   Wall time [min]:  3987.907
 
 Iteration   7
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.198303748         0.0516647             0.0309051
 ============================================================================
 CPU time [min]: 24507.329                   Wall time [min]:  3990.112
 
 Iteration   8
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.225996935        -0.0276932             0.0213082
 ============================================================================
 CPU time [min]: 24519.909                   Wall time [min]:  3992.252
 
 Iteration   9
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.239995158        -0.0139982             0.0160575
 ============================================================================
 CPU time [min]: 24532.361                   Wall time [min]:  3994.374
 
 Iteration  10
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.247565292        -0.0075701             0.0133741
 ============================================================================
 CPU time [min]: 24545.510                   Wall time [min]:  3997.029
 
 Iteration  11
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.253510603        -0.0059453             0.0102589
 ============================================================================
 CPU time [min]: 24558.112                   Wall time [min]:  3999.156
 
 Iteration  12
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.260647143        -0.0071365             0.0064226
 ============================================================================
 CPU time [min]: 24570.665                   Wall time [min]:  4001.292
 
 Iteration  13
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265406246        -0.0047591             0.0031181
 ============================================================================
 CPU time [min]: 24583.214                   Wall time [min]:  4003.462
 
 Iteration  14
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267158058        -0.0017518             0.0015814
 ============================================================================
 CPU time [min]: 24595.995                   Wall time [min]:  4005.792
 
 Iteration  15
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267680264        -0.0005222             0.0010671
 ============================================================================
 CPU time [min]: 24608.612                   Wall time [min]:  4007.929
 
 Iteration  16
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267572429         0.0001078             0.0007308
 ============================================================================
 CPU time [min]: 24621.363                   Wall time [min]:  4010.092
 
 Iteration  17
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267683265        -0.0001108             0.0005513
 ============================================================================
 CPU time [min]: 24634.065                   Wall time [min]:  4012.217
 
 Iteration  18
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267630220         0.0000530             0.0004420
 ============================================================================
 CPU time [min]: 24646.602                   Wall time [min]:  4014.345
 
 Iteration  19
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267715914        -0.0000857             0.0003940
 ============================================================================
 CPU time [min]: 24659.270                   Wall time [min]:  4016.519
 
 Iteration  20
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267735135        -0.0000192             0.0003700
 ============================================================================
 CPU time [min]: 24671.869                   Wall time [min]:  4018.622
 
 Iteration  21
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267746161        -0.0000110             0.0002955
 ============================================================================
 CPU time [min]: 24685.088                   Wall time [min]:  4021.410
 
 Iteration  22
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267728543         0.0000176             0.0002291
 ============================================================================
 CPU time [min]: 24697.576                   Wall time [min]:  4023.522
 
 Iteration  23
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267736559        -0.0000080             0.0001539
 ============================================================================
 CPU time [min]: 24710.314                   Wall time [min]:  4025.652
 
 Iteration  24
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267725348         0.0000112             0.0001225
 ============================================================================
 CPU time [min]: 24722.859                   Wall time [min]:  4027.808
 
 Iteration  25
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267722870         0.0000025             0.0001006
 ============================================================================
 CPU time [min]: 24735.492                   Wall time [min]:  4029.935
 
 Iteration  26
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267712911         0.0000100             0.0000750
 ============================================================================
 CPU time [min]: 24748.079                   Wall time [min]:  4032.045
 
 Iteration  27
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267709390         0.0000035             0.0000569
 ============================================================================
 CPU time [min]: 24760.598                   Wall time [min]:  4034.131
 
 Iteration  28
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267707030         0.0000024             0.0000389
 ============================================================================
 CPU time [min]: 24773.107                   Wall time [min]:  4036.238
 
 Iteration  29
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267715603        -0.0000086             0.0000222
 ============================================================================
 CPU time [min]: 24785.691                   Wall time [min]:  4038.353
 
 Iteration  30
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267722274        -0.0000067             0.0000130
 ============================================================================
 CPU time [min]: 24798.562                   Wall time [min]:  4040.671
 
 Iteration  31
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267724649        -0.0000024             0.0000088
 ============================================================================
 CPU time [min]: 24811.064                   Wall time [min]:  4042.783
 
 Iteration  32
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267725495        -0.0000008             0.0000068
 ============================================================================
 CPU time [min]: 24823.688                   Wall time [min]:  4044.962
 
 Iteration  33
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267726313        -0.0000008             0.0000059
 ============================================================================
 CPU time [min]: 24836.535                   Wall time [min]:  4047.355
 
 Iteration  34
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267726574        -0.0000003             0.0000053
 ============================================================================
 CPU time [min]: 24849.627                   Wall time [min]:  4049.951
 
 Iteration  35
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267725733         0.0000008             0.0000046
 ============================================================================
 CPU time [min]: 24862.182                   Wall time [min]:  4052.070
 
 Iteration  36
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267723924         0.0000018             0.0000038
 ============================================================================
 CPU time [min]: 24874.851                   Wall time [min]:  4054.186
 
 Iteration  37
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267723397         0.0000005             0.0000033
 ============================================================================
 CPU time [min]: 24888.168                   Wall time [min]:  4056.972
 
 Iteration  38
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267723635        -0.0000002             0.0000026
 ============================================================================
 CPU time [min]: 24900.770                   Wall time [min]:  4059.077
 
 Iteration  39
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267724375        -0.0000007             0.0000018
 ============================================================================
 CPU time [min]: 24913.695                   Wall time [min]:  4061.449
 
 Iteration  40
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267724782        -0.0000004             0.0000012
 ============================================================================
 CPU time [min]: 24926.209                   Wall time [min]:  4063.566
 
 Iteration  41
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267724930        -0.0000001             0.0000009
 ============================================================================
 CPU time [min]: 24938.747                   Wall time [min]:  4065.746
 
 The CC2 iteration has converged in 41 steps.
 
 Final result in atomic units for root 10:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total MP2 energy:              -7713.222340753105
 MP2 correlation energy:           -6.530885826275
 Total CC2 energy:              -7714.267724929599
 CC2 correlation energy:           -7.576270002770
 
 ============================================================================
 
 Calculate intermediates and store those on disk
 for excited state calculations...
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 ============================================================================
 
 Projection
 
 Overlap of the k-th CIS EV with the previous second order method EVs:
 -0.002025    1
 -0.003133    2
  0.037604    3
 -0.049962    4
  0.030780    5
 -0.006720    6
 -0.204703    7
 -0.029968    8
 -0.029819    9
 
 Second order method overlap matrix:
   1.0000000  -0.0390694  -0.0002319  -0.0069252  -0.0144578   0.0250626   0.0080949   0.0032420   0.0018413
  -0.0390694   1.0000000   0.0040512   0.0040154   0.0053004   0.0445719  -0.0033417   0.0078101  -0.0100023
  -0.0002319   0.0040512   1.0000000   0.0046876   0.0211970   0.0171967   0.1017540  -0.0843365   0.0321121
  -0.0069252   0.0040154   0.0046876   1.0000000   0.5090275   0.2416813  -0.0140304  -0.4152321   0.0556351
  -0.0144578   0.0053004   0.0211970   0.5090275   1.0000000   0.2905122  -0.1039775  -0.6544305  -0.0439521
   0.0250626   0.0445719   0.0171967   0.2416813   0.2905122   1.0000000   0.0285315  -0.2046565   0.0381960
   0.0080949  -0.0033417   0.1017540  -0.0140304  -0.1039775   0.0285315   1.0000000   0.1238315   0.1982407
   0.0032420   0.0078101  -0.0843365  -0.4152321  -0.6544305  -0.2046565   0.1238315   1.0000000   0.0299060
   0.0018413  -0.0100023   0.0321121   0.0556351  -0.0439521   0.0381960   0.1982407   0.0299060   1.0000000
 
 Calculate pre-optimized initial guesses for cc2 calculations
 Incore algorithm
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.282464  1
 
 Threshold for this macro iteration:   0.1413675204
 
                       Excitation           Energy                Norm of
 Iteration  1         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.282464118         0.1413675             0.1663896
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 24976.299                   Wall time [min]:  4072.270
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.510050     0.168785  1
     0.838915     0.326197  2
 
                       Excitation           Energy                Norm of
 Iteration  2         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.326197399         0.0437333             0.1796514
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25001.025                   Wall time [min]:  4076.504
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.445795     0.168173  1
     0.353687     0.197469  2
     0.780245     0.345359  3
 
                       Excitation           Energy                Norm of
 Iteration  3         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.345358668         0.0191613             0.1671698
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25025.911                   Wall time [min]:  4080.746
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.440711     0.168001  1
     0.360151     0.197174  2
     0.113082     0.282259  3
     0.779581     0.345770  4
 
                       Excitation           Energy                Norm of
 Iteration  4         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.345769999         0.0004113             0.1665623
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25050.629                   Wall time [min]:  4084.999
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.372484     0.160077  1
     0.468909     0.196074  2
     0.341260     0.254650  3
     0.056873     0.286982  4
     0.720843     0.355522  5
 
                       Excitation           Energy                Norm of
 Iteration  5         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.355521940         0.0097519             0.1632578
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25075.367                   Wall time [min]:  4089.204
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.371898     0.159971  1
     0.472035     0.195935  2
     0.341277     0.254610  3
     0.017949     0.268096  4
     0.055494     0.294432  5
     0.720512     0.355435  6
 
                       Excitation           Energy                Norm of
 Iteration  6         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.355434827        -0.0000871             0.1633708
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25100.246                   Wall time [min]:  4093.449
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.373936     0.159484  1
     0.474554     0.196039  2
     0.322599     0.254660  3
     0.042279     0.257577  4
     0.037698     0.278767  5
     0.040994     0.296540  6
     0.712413     0.355453  7
 
                       Excitation           Energy                Norm of
 Iteration  7         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.355452832         0.0000180             0.1653808
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25124.931                   Wall time [min]:  4097.682
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.394037     0.158534  1
     0.421108     0.190521  2
     0.236412     0.240420  3
     0.352092     0.254244  4
     0.020610     0.268287  5
     0.040252     0.280577  6
     0.041900     0.296556  7
     0.702322     0.354376  8
 
                       Excitation           Energy                Norm of
 Iteration  8         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.354375923        -0.0010769             0.1708164
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25150.343                   Wall time [min]:  4102.528
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.394479     0.158542  1
     0.421502     0.190347  2
     0.195734     0.239238  3
     0.331440     0.251194  4
     0.244553     0.259248  5
     0.060368     0.272949  6
     0.005860     0.282343  7
     0.057672     0.297297  8
     0.698927     0.354987  9
 
                       Excitation           Energy                Norm of
 Iteration  9         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.354986633         0.0006107             0.1711373
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25175.133                   Wall time [min]:  4106.826
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.403287     0.157985  1
     0.392924     0.188421  2
     0.067837     0.238964  3
     0.289835     0.243183  4
     0.305203     0.257060  5
     0.012948     0.268395  6
     0.062329     0.274169  7
     0.011709     0.283646  8
     0.057666     0.297299  9
     0.698008     0.354887 10
 
                       Excitation           Energy                Norm of
 Iteration 10         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.354887345        -0.0000993             0.1715167
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25199.887                   Wall time [min]:  4111.066
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.402974     0.157944  1
     0.394101     0.188397  2
     0.019552     0.234610  3
     0.299403     0.242849  4
     0.211389     0.255146  5
     0.089112     0.259168  6
     0.023008     0.270711  7
     0.066236     0.275871  8
     0.009036     0.283670  9
     0.069858     0.298029 10
     0.693143     0.355524 11
 
                       Excitation           Energy                Norm of
 Iteration 11         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.355524340         0.0006370             0.1728861
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25224.842                   Wall time [min]:  4115.340
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.407024     0.157472  1
     0.389774     0.188145  2
     0.048898     0.228682  3
     0.261462     0.242043  4
     0.017536     0.248012  5
     0.263256     0.258750  6
     0.131606     0.264661  7
     0.035511     0.270953  8
     0.099364     0.277480  9
     0.067438     0.286527 10
     0.086356     0.298380 11
     0.685781     0.355837 12
 
                       Excitation           Energy                Norm of
 Iteration 12         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.355837057         0.0003127             0.1732632
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25249.537                   Wall time [min]:  4119.554
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.411352     0.157199  1
     0.380712     0.187469  2
     0.026201     0.220469  3
     0.132984     0.236287  4
     0.240505     0.243535  5
     0.165211     0.254795  6
     0.086327     0.260015  7
     0.075706     0.268373  8
     0.009426     0.275498  9
     0.161259     0.279432 10
     0.024766     0.287730 11
     0.096349     0.298650 12
     0.685198     0.355869 13
 
                       Excitation           Energy                Norm of
 Iteration 13         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.355868638         0.0000316             0.1731945
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25274.443                   Wall time [min]:  4123.833
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.419018     0.156292  1
     0.378830     0.187336  2
     0.057770     0.218010  3
     0.160630     0.228756  4
     0.072054     0.236679  5
     0.013191     0.252455  6
     0.014470     0.259228  7
     0.041521     0.268330  8
     0.237958     0.272044  9
     0.052623     0.275938 10
     0.218749     0.279854 11
     0.016987     0.288149 12
     0.091036     0.298652 13
     0.659473     0.356855 14
 
                       Excitation           Energy                Norm of
 Iteration 14         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.356855061         0.0009864             0.1755768
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25299.396                   Wall time [min]:  4128.106
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.458788     0.146676  1
     0.306285     0.184379  2
     0.001299     0.214435  3
     0.040001     0.219285  4
     0.058255     0.236668  5
     0.032724     0.251378  6
     0.022186     0.256373  7
     0.058119     0.261404  8
     0.037374     0.268332  9
     0.004784     0.275775 10
     0.006079     0.277785 11
     0.044137     0.288140 12
     0.473429     0.298597 13
     0.476080     0.299167 14
     0.504750     0.363168 15
 
                       Excitation           Energy                Norm of
 Iteration 15         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.363168170         0.0063131             0.1870673
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25324.630                   Wall time [min]:  4132.681
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.457647     0.146510  1
     0.307573     0.184373  2
     0.000554     0.214435  3
     0.041829     0.219266  4
     0.069155     0.232955  5
     0.001785     0.245252  6
     0.030116     0.251495  7
     0.022713     0.256387  8
     0.054707     0.261481  9
     0.037856     0.268342 10
     0.000621     0.276171 11
     0.004415     0.277906 12
     0.046012     0.288189 13
     0.474090     0.298612 14
     0.475908     0.299168 15
     0.504634     0.363253 16
 
                       Excitation           Energy                Norm of
 Iteration 16         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.363253156         0.0000850             0.1868976
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25349.744                   Wall time [min]:  4137.009
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.457988     0.146460  1
     0.307148     0.184343  2
     0.009690     0.213234  3
     0.009490     0.216580  4
     0.044141     0.219351  5
     0.066230     0.234597  6
     0.033598     0.251391  7
     0.021779     0.256374  8
     0.064617     0.261275  9
     0.036177     0.268333 10
     0.059189     0.276064 11
     0.030618     0.277438 12
     0.029144     0.277438 13
     0.067268     0.288307 14
     0.285956     0.298632 15
     0.466076     0.300844 16
     0.499886     0.363355 17
 
                       Excitation           Energy                Norm of
 Iteration 17         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.363354873         0.0001017             0.1871158
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25374.850                   Wall time [min]:  4141.247
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.455019     0.145474  1
     0.308656     0.184352  2
     0.009961     0.212203  3
     0.015264     0.214749  4
     0.042590     0.219335  5
     0.071210     0.234513  6
     0.056730     0.251098  7
     0.034580     0.256290  8
     0.104505     0.260985  9
     0.026111     0.267817 10
     0.118800     0.269253 11
     0.055842     0.276458 12
     0.010641     0.277937 13
     0.008566     0.279324 14
     0.086566     0.288560 15
     0.250333     0.298630 16
     0.451214     0.301362 17
     0.500074     0.363554 18
 
                       Excitation           Energy                Norm of
 Iteration 18         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.363553888         0.0001990             0.1868901
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25399.770                   Wall time [min]:  4145.469
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.455012     0.144560  1
     0.307668     0.184340  2
     0.012392     0.212200  3
     0.014150     0.213233  4
     0.046921     0.218777  5
     0.016457     0.225019  6
     0.069314     0.250915  7
     0.036947     0.256310  8
     0.120230     0.261142  9
     0.094627     0.265397 10
     0.083637     0.268902 11
     0.066841     0.270742 12
     0.056649     0.276278 13
     0.009449     0.277679 14
     0.027418     0.283553 15
     0.087270     0.288578 16
     0.246519     0.298629 17
     0.459170     0.301560 18
     0.492244     0.364103 19
 
                       Excitation           Energy                Norm of
 Iteration 19         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.364103137         0.0005492             0.1871862
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25425.147                   Wall time [min]:  4149.753
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.456960     0.144306  1
     0.296715     0.183560  2
     0.067026     0.208291  3
     0.010378     0.212247  4
     0.035128     0.213969  5
     0.025066     0.219590  6
     0.061002     0.250271  7
     0.057396     0.255427  8
     0.009009     0.261112  9
     0.096429     0.261112 10
     0.047731     0.266976 11
     0.104072     0.269137 12
     0.032758     0.273374 13
     0.041651     0.276381 14
     0.007297     0.277830 15
     0.028598     0.283558 16
     0.089859     0.288583 17
     0.216796     0.298676 18
     0.461264     0.302045 19
     0.488626     0.364083 20
 
                       Excitation           Energy                Norm of
 Iteration 20         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.364082951        -0.0000202             0.1880369
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25450.131                   Wall time [min]:  4154.053
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.452523     0.142795  1
     0.299629     0.183584  2
     0.077182     0.208116  3
     0.005736     0.212174  4
     0.037526     0.213974  5
     0.030683     0.219663  6
     0.139248     0.244821  7
     0.065343     0.253310  8
     0.024887     0.259821  9
     0.027334     0.259821 10
     0.004201     0.263110 11
     0.039140     0.267058 12
     0.099433     0.269259 13
     0.020866     0.277117 14
     0.008599     0.278579 15
     0.008671     0.278579 16
     0.022915     0.283609 17
     0.081893     0.288649 18
     0.204050     0.298688 19
     0.455939     0.302247 20
     0.488830     0.364235 21
 
                       Excitation           Energy                Norm of
 Iteration 21         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.364235076         0.0001521             0.1878425
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25475.053                   Wall time [min]:  4158.312
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.453373     0.141998  1
     0.295484     0.183489  2
     0.076030     0.208085  3
     0.007125     0.212177  4
     0.033253     0.214031  5
     0.027286     0.218620  6
     0.113962     0.237814  7
     0.007222     0.249995  8
     0.011463     0.256158  9
     0.056736     0.260328 10
     0.012374     0.262875 11
     0.021250     0.264278 12
     0.002152     0.267575 13
     0.067661     0.274434 14
     0.017805     0.277051 15
     0.024005     0.277051 16
     0.022091     0.283590 17
     0.018695     0.285777 18
     0.055967     0.292466 19
     0.184514     0.298722 20
     0.497186     0.303306 21
     0.461293     0.366069 22
 
                       Excitation           Energy                Norm of
 Iteration 22         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.303306297        -0.0609288             0.1414380
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25500.292                   Wall time [min]:  4162.665
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.500622     0.141847  1
     0.375254     0.157272  2
     0.048852     0.206833  3
     0.002710     0.212114  4
     0.047792     0.213077  5
     0.051132     0.220386  6
     0.162336     0.233088  7
     0.125567     0.237902  8
     0.102202     0.255889  9
     0.168727     0.256757 10
     0.073516     0.262322 11
     0.020246     0.262322 12
     0.025932     0.264384 13
     0.057729     0.267616 14
     0.052985     0.275426 15
     0.040021     0.277147 16
     0.074695     0.277147 17
     0.017953     0.283594 18
     0.032045     0.285723 19
     0.003443     0.292494 20
     0.010360     0.298985 21
     0.260495     0.329031 22
     0.634324     0.386767 23
 
                       Excitation           Energy                Norm of
 Iteration 23         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.386767467         0.0834612             0.2012076
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25525.898                   Wall time [min]:  4167.611
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.499042     0.141818  1
     0.377556     0.156928  2
     0.036732     0.206565  3
     0.043671     0.211773  4
     0.042440     0.212489  5
     0.030594     0.219333  6
     0.123571     0.227862  7
     0.197713     0.232965  8
     0.081187     0.240762  9
     0.066079     0.256010 10
     0.186505     0.257372 11
     0.062276     0.262350 12
     0.009292     0.262350 13
     0.023725     0.264420 14
     0.056430     0.267625 15
     0.048238     0.275531 16
     0.047527     0.277292 17
     0.074350     0.277292 18
     0.018922     0.283596 19
     0.030844     0.285731 20
     0.002593     0.292501 21
     0.011051     0.298996 22
     0.263760     0.329202 23
     0.631983     0.386953 24
 
                       Excitation           Energy                Norm of
 Iteration 24         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.386952990         0.0001855             0.2008162
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25550.663                   Wall time [min]:  4171.898
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.537153     0.140435  1
     0.299568     0.153836  2
     0.044447     0.205823  3
     0.033347     0.209174  4
     0.016589     0.212317  5
     0.045260     0.218988  6
     0.029036     0.222022  7
     0.131359     0.232813  8
     0.148280     0.238939  9
     0.093101     0.250882 10
     0.060306     0.256047 11
     0.186268     0.257379 12
     0.021562     0.262538 13
     0.066951     0.262538 14
     0.037578     0.264575 15
     0.056237     0.267628 16
     0.045849     0.275983 17
     0.045068     0.277461 18
     0.078470     0.277461 19
     0.017536     0.283599 20
     0.022763     0.285896 21
     0.010232     0.293069 22
     0.010119     0.299006 23
     0.285452     0.330368 24
     0.618882     0.387598 25
 
                       Excitation           Energy                Norm of
 Iteration 25         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.387598288         0.0006453             0.2030218
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25575.475                   Wall time [min]:  4176.162
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.565148     0.137430  1
     0.156332     0.150544  2
     0.049148     0.203281  3
     0.088987     0.208252  4
     0.018252     0.212313  5
     0.075077     0.219488  6
     0.109782     0.220503  7
     0.190123     0.231580  8
     0.146316     0.238318  9
     0.093172     0.250845 10
     0.068938     0.255906 11
     0.184890     0.257362 12
     0.084933     0.262571 13
     0.039338     0.262571 14
     0.051163     0.264492 15
     0.060532     0.267628 16
     0.116734     0.273425 17
     0.003426     0.276000 18
     0.046917     0.277892 19
     0.086005     0.277892 20
     0.025692     0.283617 21
     0.012081     0.285973 22
     0.012406     0.293071 23
     0.016510     0.299044 24
     0.307861     0.330557 25
     0.600094     0.389284 26
 
                       Excitation           Energy                Norm of
 Iteration 26         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.389283914         0.0016856             0.2040188
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25600.563                   Wall time [min]:  4180.402
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.565288     0.137147  1
     0.158253     0.150548  2
     0.053564     0.202599  3
     0.084431     0.208118  4
     0.017821     0.212309  5
     0.077634     0.218616  6
     0.116941     0.220508  7
     0.193312     0.231476  8
     0.143075     0.238174  9
     0.006581     0.243727 10
     0.087507     0.255847 11
     0.185619     0.257345 12
     0.083876     0.262570 13
     0.038434     0.262570 14
     0.051066     0.264483 15
     0.059889     0.267627 16
     0.109738     0.271983 17
     0.047670     0.275275 18
     0.055001     0.277255 19
     0.080587     0.277255 20
     0.023153     0.283580 21
     0.011456     0.285959 22
     0.016448     0.292108 23
     0.012753     0.297853 24
     0.029042     0.308675 25
     0.314373     0.332385 26
     0.593060     0.389713 27
 
                       Excitation           Energy                Norm of
 Iteration 27         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.389713485         0.0004296             0.2060237
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25625.923                   Wall time [min]:  4184.893
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.565733     0.137136  1
     0.157286     0.150396  2
     0.052138     0.202487  3
     0.083953     0.208116  4
     0.023059     0.211354  5
     0.070205     0.218422  6
     0.119688     0.220746  7
     0.107182     0.227472  8
     0.135958     0.232431  9
     0.142442     0.238167 10
     0.000213     0.243880 11
     0.083227     0.255856 12
     0.175594     0.257556 13
     0.076893     0.262779 14
     0.055796     0.262779 15
     0.053017     0.264477 16
     0.061923     0.267628 17
     0.110361     0.271999 18
     0.047242     0.275257 19
     0.051706     0.277342 20
     0.082113     0.277342 21
     0.021938     0.283590 22
     0.010555     0.285988 23
     0.017689     0.292163 24
     0.012404     0.297862 25
     0.031542     0.309159 26
     0.315140     0.332407 27
     0.592636     0.389728 28
 
                       Excitation           Energy                Norm of
 Iteration 28         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.389727753         0.0000143             0.2060611
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25650.933                   Wall time [min]:  4189.157
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.565965     0.137140  1
     0.160824     0.150114  2
     0.050492     0.202401  3
     0.084073     0.208116  4
     0.013863     0.210499  5
     0.071534     0.218351  6
     0.123551     0.220821  7
     0.010061     0.225000  8
     0.211923     0.230330  9
     0.149561     0.238038 10
     0.061397     0.240396 11
     0.085764     0.245923 12
     0.067881     0.255888 13
     0.119770     0.258587 14
     0.044131     0.263822 15
     0.035425     0.264509 16
     0.084035     0.264509 17
     0.083894     0.267594 18
     0.110350     0.272000 19
     0.032824     0.275267 20
     0.014242     0.277862 21
     0.079065     0.277862 22
     0.016153     0.283644 23
     0.006231     0.286172 24
     0.025240     0.292828 25
     0.009111     0.298130 26
     0.058429     0.318862 27
     0.311997     0.332422 28
     0.592259     0.389734 29
 
                       Excitation           Energy                Norm of
 Iteration 29         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.389733564         0.0000058             0.2060724
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25675.952                   Wall time [min]:  4193.439
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.564481     0.136967  1
     0.165028     0.150114  2
     0.056494     0.202263  3
     0.081672     0.208104  4
     0.024024     0.210295  5
     0.086075     0.218235  6
     0.143247     0.220936  7
     0.022222     0.224882  8
     0.237891     0.230343  9
     0.175306     0.237746 10
     0.064058     0.240363 11
     0.102868     0.243986 12
     0.083557     0.252272 13
     0.122907     0.258439 14
     0.081737     0.262149 15
     0.080051     0.263213 16
     0.080110     0.264450 17
     0.077704     0.267663 18
     0.076536     0.270725 19
     0.078206     0.273092 20
     0.018720     0.276135 21
     0.035209     0.276135 22
     0.115589     0.281333 23
     0.037199     0.283758 24
     0.002011     0.286406 25
     0.025910     0.293006 26
     0.008849     0.298161 27
     0.073121     0.319195 28
     0.309936     0.332584 29
     0.594265     0.390444 30
 
                       Excitation           Energy                Norm of
 Iteration 30         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.390444327         0.0007108             0.2042472
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25701.458                   Wall time [min]:  4197.790
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.564341     0.136944  1
     0.167606     0.150112  2
     0.055811     0.200207  3
     0.083142     0.207940  4
     0.026200     0.210263  5
     0.085132     0.218248  6
     0.141612     0.220859  7
     0.014995     0.224885  8
     0.231354     0.230460  9
     0.043462     0.237936 10
     0.078125     0.237936 11
     0.060978     0.243409 12
     0.147350     0.249868 13
     0.132181     0.257838 14
     0.000723     0.259763 15
     0.019483     0.263335 16
     0.078921     0.264602 17
     0.079988     0.267207 18
     0.058962     0.270576 19
     0.015536     0.272531 20
     0.025109     0.273094 21
     0.089670     0.276173 22
     0.083513     0.280013 23
     0.047250     0.282616 24
     0.032324     0.284352 25
     0.004938     0.286774 26
     0.022352     0.293170 27
     0.009642     0.298168 28
     0.057969     0.320663 29
     0.309106     0.332481 30
     0.593996     0.390865 31
 
                       Excitation           Energy                Norm of
 Iteration 31         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.390864849         0.0004205             0.2037963
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25726.496                   Wall time [min]:  4202.037
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.564384     0.136945  1
     0.167798     0.150090  2
     0.055817     0.200207  3
     0.083131     0.207884  4
     0.024614     0.210237  5
     0.085224     0.218250  6
     0.142481     0.220867  7
     0.011383     0.224855  8
     0.231483     0.230341  9
     0.041704     0.237861 10
     0.064844     0.237861 11
     0.059094     0.243392 12
     0.142712     0.249578 13
     0.135517     0.256871 14
     0.005868     0.259756 15
     0.025467     0.263283 16
     0.079467     0.264627 17
     0.078773     0.267140 18
     0.057180     0.270570 19
     0.028668     0.272386 20
     0.029847     0.273193 21
     0.089822     0.276177 22
     0.079469     0.280077 23
     0.034016     0.282155 24
     0.031669     0.284355 25
     0.002236     0.286831 26
     0.020875     0.293120 27
     0.014187     0.298119 28
     0.020419     0.298993 29
     0.057962     0.320963 30
     0.310619     0.332515 31
     0.593406     0.390903 32
 
                       Excitation           Energy                Norm of
 Iteration 32         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.390902549         0.0000377             0.2039206
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25751.532                   Wall time [min]:  4206.293
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.564383     0.136945  1
     0.167899     0.150090  2
     0.057158     0.199921  3
     0.082148     0.207855  4
     0.025995     0.210212  5
     0.085452     0.218238  6
     0.142484     0.220866  7
     0.010757     0.224849  8
     0.205704     0.229959  9
     0.017157     0.235227 10
     0.159189     0.237722 11
     0.049584     0.243339 12
     0.170317     0.248457 13
     0.134460     0.256722 14
     0.001352     0.259507 15
     0.031734     0.263178 16
     0.071523     0.264510 17
     0.069649     0.267145 18
     0.056971     0.270540 19
     0.015496     0.272540 20
     0.025014     0.272540 21
     0.078238     0.275979 22
     0.043223     0.280307 23
     0.036034     0.280307 24
     0.036375     0.284274 25
     0.004383     0.286688 26
     0.010821     0.287696 27
     0.019711     0.293089 28
     0.009261     0.298175 29
     0.062915     0.320518 30
     0.034407     0.325686 31
     0.310228     0.332577 32
     0.593706     0.391044 33
 
                       Excitation           Energy                Norm of
 Iteration 33         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.391044357         0.0001418             0.2036855
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25776.587                   Wall time [min]:  4210.516
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.564349     0.136944  1
     0.169122     0.150036  2
     0.057651     0.199807  3
     0.083036     0.207815  4
     0.014087     0.209468  5
     0.086382     0.218235  6
     0.147407     0.220973  7
     0.006622     0.224839  8
     0.211601     0.229371  9
     0.019707     0.235195 10
     0.158203     0.237707 11
     0.045653     0.243181 12
     0.145051     0.248053 13
     0.152822     0.251276 14
     0.006733     0.259499 15
     0.045209     0.263042 16
     0.066067     0.264467 17
     0.065200     0.267170 18
     0.066590     0.270380 19
     0.007443     0.272446 20
     0.016462     0.272446 21
     0.030846     0.275632 22
     0.040435     0.275632 23
     0.063523     0.279533 24
     0.015709     0.284006 25
     0.067930     0.284006 26
     0.010298     0.287334 27
     0.007504     0.287820 28
     0.022885     0.293218 29
     0.009253     0.298175 30
     0.056396     0.320999 31
     0.305704     0.332630 32
     0.009080     0.336677 33
     0.593023     0.391076 34
 
                       Excitation           Energy                Norm of
 Iteration 34         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.391076204         0.0000318             0.2037984
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25801.817                   Wall time [min]:  4214.733
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.564282     0.136939  1
     0.171973     0.150022  2
     0.062661     0.199716  3
     0.084614     0.206940  4
     0.023869     0.209377  5
     0.086200     0.218236  6
     0.147714     0.220985  7
     0.001243     0.224647  8
     0.137558     0.228901  9
     0.118784     0.232048 10
     0.179021     0.237647 11
     0.054402     0.243157 12
     0.054396     0.244875 13
     0.187341     0.248391 14
     0.006070     0.259557 15
     0.047534     0.263115 16
     0.039134     0.263115 17
     0.054848     0.267286 18
     0.063024     0.269740 19
     0.047445     0.271992 20
     0.074738     0.272504 21
     0.062110     0.272969 22
     0.060905     0.275797 23
     0.001908     0.279069 24
     0.097755     0.283001 25
     0.063056     0.284181 26
     0.003781     0.286614 27
     0.009266     0.287145 28
     0.015740     0.291368 29
     0.013547     0.294527 30
     0.009211     0.298179 31
     0.055562     0.321007 32
     0.310515     0.332539 33
     0.024123     0.337699 34
     0.593786     0.391439 35
 
                       Excitation           Energy                Norm of
 Iteration 35         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.391438824         0.0003626             0.2033415
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25827.090                   Wall time [min]:  4219.033
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.563856     0.136713  1
     0.167765     0.149983  2
     0.060382     0.199596  3
     0.069949     0.206185  4
     0.010044     0.209264  5
     0.111829     0.218360  6
     0.167331     0.220406  7
     0.001143     0.224641  8
     0.037312     0.227707  9
     0.136647     0.230301 10
     0.192713     0.236960 11
     0.023156     0.242882 12
     0.057770     0.243586 13
     0.203387     0.248267 14
     0.000272     0.258671 15
     0.039851     0.262950 16
     0.024257     0.262950 17
     0.023381     0.266086 18
     0.022932     0.269524 19
     0.119960     0.270386 20
     0.062273     0.272212 21
     0.076269     0.272565 22
     0.063243     0.275884 23
     0.001306     0.278195 24
     0.089848     0.283132 25
     0.056978     0.284064 26
     0.004359     0.286600 27
     0.016860     0.287212 28
     0.052378     0.289308 29
     0.016452     0.292491 30
     0.013227     0.298140 31
     0.036186     0.299468 32
     0.051397     0.321099 33
     0.322700     0.332640 34
     0.019234     0.337752 35
     0.585705     0.392769 36
 
                       Excitation           Energy                Norm of
 Iteration 36         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.392769192         0.0013304             0.2045459
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25852.120                   Wall time [min]:  4223.282
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.563746     0.136688  1
     0.167482     0.149982  2
     0.061306     0.199525  3
     0.070022     0.206181  4
     0.010044     0.209264  5
     0.112047     0.218361  6
     0.166678     0.220383  7
     0.001325     0.224642  8
     0.026960     0.227511  9
     0.150968     0.230248 10
     0.196355     0.236923 11
     0.034698     0.242704 12
     0.056743     0.243561 13
     0.201342     0.248076 14
     0.000202     0.258670 15
     0.029993     0.262866 16
     0.041920     0.262866 17
     0.027925     0.265960 18
     0.025343     0.269500 19
     0.120234     0.270384 20
     0.050944     0.271736 21
     0.075402     0.272668 22
     0.026524     0.273968 23
     0.058735     0.275947 24
     0.008708     0.282015 25
     0.060997     0.282015 26
     0.002199     0.286481 27
     0.016288     0.287172 28
     0.053118     0.289301 29
     0.005953     0.292347 30
     0.027302     0.293535 31
     0.016205     0.298153 32
     0.033879     0.299531 33
     0.051257     0.321258 34
     0.322045     0.332674 35
     0.019293     0.337752 36
     0.585420     0.392793 37
 
                       Excitation           Energy                Norm of
 Iteration 37         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.392793013         0.0000238             0.2045524
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25877.244                   Wall time [min]:  4227.568
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.567790     0.135705  1
     0.129723     0.149166  2
     0.060616     0.198987  3
     0.072553     0.205839  4
     0.009487     0.209260  5
     0.124394     0.218616  6
     0.159373     0.219571  7
     0.009297     0.224591  8
     0.059250     0.226526  9
     0.118927     0.229852 10
     0.183658     0.236625 11
     0.031687     0.242681 12
     0.087772     0.243582 13
     0.104669     0.244008 14
     0.030383     0.258927 15
     0.031024     0.260232 16
     0.005742     0.263023 17
     0.053641     0.266415 18
     0.139246     0.266415 19
     0.037565     0.269762 20
     0.061625     0.271718 21
     0.097008     0.272334 22
     0.025202     0.273949 23
     0.047274     0.275730 24
     0.090230     0.281282 25
     0.099105     0.281953 26
     0.007700     0.286384 27
     0.025875     0.287101 28
     0.078714     0.288848 29
     0.023005     0.291094 30
     0.015102     0.293396 31
     0.083928     0.295726 32
     0.008490     0.298613 33
     0.054410     0.299768 34
     0.068534     0.322199 35
     0.334409     0.332790 36
     0.017269     0.337754 37
     0.576496     0.393533 38
 
                       Excitation           Energy                Norm of
 Iteration 38         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.393532896         0.0007399             0.2066897
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25902.244                   Wall time [min]:  4231.826
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.568322     0.135698  1
     0.129990     0.148987  2
     0.059579     0.198975  3
     0.075817     0.205688  4
     0.009367     0.209255  5
     0.130910     0.218735  6
     0.159688     0.219502  7
     0.030670     0.224523  8
     0.081275     0.226078  9
     0.089809     0.229234 10
     0.174704     0.236241 11
     0.046902     0.241318 12
     0.007474     0.242805 13
     0.010657     0.243698 14
     0.070915     0.258138 15
     0.069196     0.259836 16
     0.016357     0.263130 17
     0.083439     0.266213 18
     0.141949     0.266213 19
     0.031208     0.269729 20
     0.072832     0.271741 21
     0.098293     0.272142 22
     0.027998     0.273939 23
     0.045179     0.275726 24
     0.082594     0.281085 25
     0.097083     0.282220 26
     0.022303     0.286078 27
     0.020035     0.286711 28
     0.066220     0.288478 29
     0.022124     0.291092 30
     0.005063     0.293103 31
     0.082115     0.295654 32
     0.025239     0.298134 33
     0.048275     0.299052 34
     0.056867     0.321248 35
     0.142927     0.331075 36
     0.263273     0.333220 37
     0.026309     0.338292 38
     0.576570     0.393535 39
 
                       Excitation           Energy                Norm of
 Iteration 39         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.393534520         0.0000016             0.2066333
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25927.205                   Wall time [min]:  4236.068
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.555419     0.132746  1
     0.107633     0.148919  2
     0.039617     0.198829  3
     0.080703     0.205671  4
     0.011067     0.209255  5
     0.097088     0.218489  6
     0.139983     0.218489  7
     0.042354     0.224503  8
     0.070683     0.226075  9
     0.204990     0.229248 10
     0.219014     0.230548 11
     0.044977     0.238678 12
     0.026807     0.242562 13
     0.008331     0.243665 14
     0.008751     0.255990 15
     0.062539     0.259017 16
     0.199852     0.262688 17
     0.199739     0.263030 18
     0.115436     0.266551 19
     0.030975     0.269376 20
     0.013759     0.270774 21
     0.015785     0.271486 22
     0.003741     0.273812 23
     0.016225     0.275674 24
     0.021450     0.278928 25
     0.115529     0.281958 26
     0.022667     0.281958 27
     0.007020     0.286588 28
     0.001166     0.287186 29
     0.040762     0.290580 30
     0.035623     0.291249 31
     0.008604     0.293174 32
     0.036422     0.297912 33
     0.032696     0.298557 34
     0.106606     0.299870 35
     0.081217     0.323668 36
     0.307380     0.333072 37
     0.016177     0.336481 38
     0.017881     0.339780 39
     0.576371     0.394000 40
 
                       Excitation           Energy                Norm of
 Iteration 40         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.394000373         0.0004659             0.2070571
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25952.511                   Wall time [min]:  4240.417
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.555116     0.132718  1
     0.111878     0.148909  2
     0.037061     0.198823  3
     0.084157     0.205642  4
     0.020267     0.209033  5
     0.033797     0.218330  6
     0.183892     0.218330  7
     0.056328     0.224449  8
     0.080828     0.225732  9
     0.200671     0.229301 10
     0.215634     0.230366 11
     0.041301     0.238035 12
     0.038252     0.241898 13
     0.015721     0.242881 14
     0.091088     0.253018 15
     0.101127     0.258079 16
     0.044142     0.259034 17
     0.115230     0.263232 18
     0.011889     0.267003 19
     0.013491     0.267003 20
     0.013395     0.269952 21
     0.002596     0.271315 22
     0.009445     0.273780 23
     0.007520     0.275586 24
     0.028400     0.278569 25
     0.087671     0.281062 26
     0.113198     0.282137 27
     0.049088     0.284473 28
     0.003370     0.286990 29
     0.000988     0.290167 30
     0.020248     0.290450 31
     0.030158     0.291398 32
     0.008652     0.293305 33
     0.039910     0.298386 34
     0.070257     0.298769 35
     0.086375     0.300365 36
     0.061497     0.324658 37
     0.306185     0.333038 38
     0.003216     0.336541 39
     0.028143     0.339974 40
     0.578735     0.394337 41
 
                       Excitation           Energy                Norm of
 Iteration 41         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.394336920         0.0003365             0.2063445
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 25977.821                   Wall time [min]:  4244.899
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.555958     0.132650  1
     0.111368     0.148894  2
     0.037451     0.198821  3
     0.088291     0.205391  4
     0.015924     0.208723  5
     0.075781     0.218271  6
     0.175746     0.218271  7
     0.060146     0.224445  8
     0.081042     0.225371  9
     0.000677     0.229613 10
     0.215898     0.229613 11
     0.019326     0.236071 12
     0.082294     0.240511 13
     0.014715     0.242872 14
     0.099748     0.246784 15
     0.082509     0.257645 16
     0.033581     0.259037 17
     0.051781     0.262440 18
     0.032785     0.266549 19
     0.038997     0.266549 20
     0.026010     0.269682 21
     0.018151     0.270488 22
     0.007525     0.273787 23
     0.003255     0.275235 24
     0.043798     0.277869 25
     0.044426     0.280470 26
     0.001928     0.282293 27
     0.078109     0.282293 28
     0.004518     0.286993 29
     0.002563     0.288889 30
     0.040141     0.290688 31
     0.043551     0.291236 32
     0.005392     0.293293 33
     0.026062     0.294394 34
     0.046809     0.298430 35
     0.064162     0.298884 36
     0.085965     0.300360 37
     0.029648     0.326376 38
     0.292365     0.332727 39
     0.009126     0.336559 40
     0.021406     0.340025 41
     0.581133     0.394549 42
 
                       Excitation           Energy                Norm of
 Iteration 42         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.394549145         0.0002122             0.2057641
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 26003.376                   Wall time [min]:  4249.448
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.554096     0.132282  1
     0.111286     0.148894  2
     0.032470     0.198785  3
     0.089867     0.205386  4
     0.022708     0.208661  5
     0.039955     0.218102  6
     0.195869     0.218102  7
     0.089041     0.224361  8
     0.097645     0.225229  9
     0.184901     0.228200 10
     0.186801     0.230031 11
     0.004807     0.235511 12
     0.085318     0.240516 13
     0.014245     0.242800 14
     0.089155     0.246173 15
     0.081787     0.257634 16
     0.033256     0.259037 17
     0.047127     0.262334 18
     0.036666     0.266535 19
     0.035856     0.266535 20
     0.033168     0.269665 21
     0.019026     0.270481 22
     0.012759     0.273789 23
     0.029866     0.274977 24
     0.030721     0.275888 25
     0.040813     0.278088 26
     0.050100     0.280765 27
     0.061295     0.282493 28
     0.062123     0.282493 29
     0.007016     0.287059 30
     0.003173     0.289236 31
     0.040501     0.290880 32
     0.049598     0.291362 33
     0.006708     0.293307 34
     0.030936     0.294507 35
     0.051896     0.298474 36
     0.058710     0.298964 37
     0.095925     0.300547 38
     0.020556     0.326749 39
     0.287715     0.332610 40
     0.020039     0.336988 41
     0.013010     0.341702 42
     0.580775     0.394566 43
 
                       Excitation           Energy                Norm of
 Iteration 43         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.394565648         0.0000165             0.2057568
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 26028.474                   Wall time [min]:  4253.676
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.551050     0.131336  1
     0.097179     0.148778  2
     0.033432     0.198736  3
     0.088994     0.205237  4
     0.000551     0.207022  5
     0.179913     0.217790  6
     0.068159     0.217790  7
     0.153401     0.224015  8
     0.041291     0.224609  9
     0.066333     0.226838 10
     0.129016     0.230803 11
     0.092440     0.234547 12
     0.042985     0.239407 13
     0.038200     0.240417 14
     0.051626     0.244463 15
     0.016544     0.254951 16
     0.040436     0.259309 17
     0.074237     0.260228 18
     0.088251     0.265492 19
     0.018766     0.267338 20
     0.116906     0.267338 21
     0.027957     0.269857 22
     0.061524     0.271060 23
     0.022327     0.273857 24
     0.034014     0.275430 25
     0.026315     0.276615 26
     0.016339     0.278944 27
     0.074658     0.282586 28
     0.089535     0.282586 29
     0.124023     0.283071 30
     0.021958     0.287184 31
     0.002482     0.289242 32
     0.005790     0.291155 33
     0.028381     0.291155 34
     0.014348     0.293334 35
     0.029105     0.294505 36
     0.051063     0.298474 37
     0.056977     0.298996 38
     0.121959     0.300951 39
     0.045890     0.326710 40
     0.293164     0.332462 41
     0.020104     0.336988 42
     0.013027     0.341702 43
     0.561150     0.399430 44
 
                       Excitation           Energy                Norm of
 Iteration 44         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.399430164         0.0048645             0.2114428
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 26053.577                   Wall time [min]:  4257.975
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.551045     0.131335  1
     0.097258     0.148779  2
     0.033504     0.198735  3
     0.040469     0.204665  4
     0.079445     0.205477  5
     0.180746     0.217740  6
     0.068008     0.217740  7
     0.188572     0.223434  8
     0.023137     0.224508  9
     0.067389     0.226848 10
     0.097372     0.229747 11
     0.128442     0.230786 12
     0.079393     0.235914 13
     0.052005     0.239307 14
     0.044791     0.240560 15
     0.023208     0.247304 16
     0.007197     0.255073 17
     0.020211     0.259306 18
     0.045788     0.260913 19
     0.069932     0.265997 20
     0.106142     0.267269 21
     0.178394     0.268722 22
     0.085394     0.269748 23
     0.028595     0.271710 24
     0.019507     0.273865 25
     0.039313     0.275439 26
     0.029327     0.276631 27
     0.018295     0.278960 28
     0.087419     0.282592 29
     0.072178     0.282592 30
     0.132738     0.283303 31
     0.036487     0.287531 32
     0.002866     0.289261 33
     0.003380     0.291154 34
     0.026833     0.291154 35
     0.016225     0.293338 36
     0.027259     0.294509 37
     0.050813     0.298474 38
     0.056643     0.299005 39
     0.129098     0.301078 40
     0.053232     0.326739 41
     0.294089     0.332448 42
     0.020123     0.336988 43
     0.013479     0.341706 44
     0.558504     0.399953 45
 
                       Excitation           Energy                Norm of
 Iteration 45         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.399953216         0.0005231             0.2121953
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 26078.843                   Wall time [min]:  4262.245
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.550449     0.130822  1
     0.088859     0.148669  2
     0.033812     0.198733  3
     0.034058     0.204035  4
     0.083220     0.205439  5
     0.179202     0.217768  6
     0.075255     0.217768  7
     0.193774     0.223330  8
     0.044802     0.224453  9
     0.060715     0.226785 10
     0.103704     0.229750 11
     0.131459     0.230671 12
     0.079054     0.235828 13
     0.055485     0.239300 14
     0.043950     0.240543 15
     0.038559     0.247218 16
     0.069714     0.249800 17
     0.063726     0.258023 18
     0.023742     0.259125 19
     0.060610     0.263892 20
     0.041082     0.266284 21
     0.011151     0.266284 22
     0.041588     0.269839 23
     0.104930     0.271476 24
     0.130085     0.272992 25
     0.019549     0.274143 26
     0.067798     0.275467 27
     0.022590     0.276652 28
     0.056797     0.280354 29
     0.078625     0.282263 30
     0.076876     0.283248 31
     0.099748     0.287036 32
     0.020556     0.288133 33
     0.046648     0.290651 34
     0.067678     0.291257 35
     0.016030     0.293338 36
     0.032660     0.294512 37
     0.092340     0.296582 38
     0.046041     0.298463 39
     0.127324     0.301045 40
     0.112588     0.302949 41
     0.106970     0.328039 42
     0.246697     0.332688 43
     0.019662     0.336992 44
     0.012945     0.341707 45
     0.554567     0.400465 46
 
                       Excitation           Energy                Norm of
 Iteration 46         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.400464898         0.0005117             0.2125707
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 26104.191                   Wall time [min]:  4266.571
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.549865     0.130393  1
     0.086267     0.148667  2
     0.034148     0.198703  3
     0.035977     0.204020  4
     0.081020     0.205307  5
     0.175412     0.217819  6
     0.082114     0.217819  7
     0.198980     0.223146  8
     0.036148     0.224463  9
     0.051729     0.226706 10
     0.087711     0.229580 11
     0.130762     0.230691 12
     0.053217     0.234743 13
     0.016878     0.239203 14
     0.065192     0.240390 15
     0.035114     0.247176 16
     0.071059     0.249800 17
     0.046792     0.257783 18
     0.003370     0.258978 19
     0.062909     0.263871 20
     0.038295     0.265992 21
     0.017281     0.265992 22
     0.034342     0.269767 23
     0.071151     0.271421 24
     0.153453     0.272526 25
     0.083412     0.273344 26
     0.039525     0.275168 27
     0.023961     0.276650 28
     0.047309     0.280353 29
     0.064446     0.282581 30
     0.000584     0.282581 31
     0.110694     0.287026 32
     0.012920     0.288052 33
     0.060236     0.290501 34
     0.069125     0.291271 35
     0.008408     0.293331 36
     0.061752     0.294525 37
     0.138047     0.295545 38
     0.045977     0.298452 39
     0.139389     0.301099 40
     0.130412     0.301830 41
     0.006434     0.305524 42
     0.126374     0.328752 43
     0.224230     0.332704 44
     0.016678     0.337006 45
     0.015203     0.341719 46
     0.550100     0.401078 47
 
                       Excitation           Energy                Norm of
 Iteration 47         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.401078444         0.0006135             0.2134103
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 26129.643                   Wall time [min]:  4270.995
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.548795     0.129875  1
     0.076760     0.148520  2
     0.032857     0.198696  3
     0.034594     0.204015  4
     0.079599     0.205309  5
     0.082428     0.217733  6
     0.180937     0.217733  7
     0.198900     0.223153  8
     0.038368     0.224458  9
     0.054660     0.226716 10
     0.087598     0.229584 11
     0.128463     0.230660 12
     0.054158     0.234751 13
     0.017548     0.239194 14
     0.064081     0.240376 15
     0.037419     0.247172 16
     0.076472     0.249664 17
     0.043565     0.257786 18
     0.000484     0.258928 19
     0.067509     0.263809 20
     0.022615     0.265861 21
     0.035440     0.265861 22
     0.031934     0.269781 23
     0.083462     0.271418 24
     0.153689     0.272020 25
     0.059805     0.273397 26
     0.030410     0.275180 27
     0.023366     0.276643 28
     0.045494     0.280257 29
     0.066261     0.282466 30
     0.000042     0.282466 31
     0.109111     0.286993 32
     0.012538     0.288052 33
     0.056120     0.290462 34
     0.068129     0.291279 35
     0.007847     0.293331 36
     0.061250     0.294527 37
     0.136696     0.295565 38
     0.044537     0.298432 39
     0.138283     0.301039 40
     0.123672     0.301834 41
     0.000589     0.305503 42
     0.155568     0.320856 43
     0.020565     0.330016 44
     0.279624     0.333956 45
     0.035757     0.337053 46
     0.020313     0.341729 47
     0.549152     0.401222 48
 
                       Excitation           Energy                Norm of
 Iteration 48         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.401222387         0.0001439             0.2132297
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 26154.939                   Wall time [min]:  4275.282
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.547193     0.129265  1
     0.068036     0.148412  2
     0.032744     0.198696  3
     0.035436     0.204014  4
     0.081737     0.205292  5
     0.099984     0.217809  6
     0.182795     0.217809  7
     0.223345     0.222360  8
     0.017988     0.224479  9
     0.045218     0.226626 10
     0.086663     0.229585 11
     0.132708     0.230498 12
     0.052976     0.234742 13
     0.036541     0.238969 14
     0.062707     0.240331 15
     0.040485     0.246983 16
     0.077073     0.249629 17
     0.026289     0.257918 18
     0.004286     0.258410 19
     0.107657     0.262508 20
     0.011459     0.264849 21
     0.008753     0.264849 22
     0.059259     0.269073 23
     0.067528     0.269560 24
     0.091479     0.271420 25
     0.037535     0.273502 26
     0.011293     0.276227 27
     0.011681     0.276227 28
     0.053318     0.277347 29
     0.040217     0.280911 30
     0.046022     0.283130 31
     0.136208     0.286971 32
     0.000158     0.288010 33
     0.020593     0.290309 34
     0.078852     0.290309 35
     0.031114     0.291322 36
     0.057098     0.293416 37
     0.031743     0.294508 38
     0.077344     0.296584 39
     0.047523     0.298469 40
     0.132140     0.301032 41
     0.107907     0.302646 42
     0.009539     0.306004 43
     0.172432     0.321276 44
     0.099419     0.331638 45
     0.243529     0.333347 46
     0.037906     0.337058 47
     0.017687     0.341738 48
     0.549045     0.401497 49
 
                       Excitation           Energy                Norm of
 Iteration 49         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.401497489         0.0002751             0.2136452
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 26180.241                   Wall time [min]:  4279.534
 
 Calculate sigma vector for root 10
 
 Overlap with the target guess and the eigenvalue:
     0.546250     0.128941  1
     0.062195     0.148310  2
     0.034117     0.198684  3
     0.015973     0.203577  4
     0.088887     0.205202  5
     0.178084     0.217896  6
     0.117995     0.217896  7
     0.236400     0.221860  8
     0.019423     0.224476  9
     0.041596     0.226591 10
     0.100396     0.229276 11
     0.134291     0.230445 12
     0.054240     0.234734 13
     0.045263     0.238843 14
     0.062034     0.240328 15
     0.065836     0.245043 16
     0.072905     0.249230 17
     0.078330     0.256320 18
     0.037156     0.257787 19
     0.039275     0.260141 20
     0.023239     0.264941 21
     0.002558     0.264941 22
     0.039773     0.267963 23
     0.040332     0.269581 24
     0.129616     0.270481 25
     0.037797     0.273496 26
     0.012515     0.276229 27
     0.011820     0.276229 28
     0.052985     0.277283 29
     0.039929     0.280870 30
     0.046268     0.283107 31
     0.092712     0.286619 32
     0.054878     0.287333 33
     0.025949     0.288319 34
     0.075756     0.290606 35
     0.112811     0.291284 36
     0.193277     0.292945 37
     0.043750     0.293420 38
     0.003340     0.294503 39
     0.028466     0.298089 40
     0.063946     0.298848 41
     0.130895     0.301028 42
     0.069723     0.303781 43
     0.010044     0.307138 44
     0.198980     0.322233 45
     0.178423     0.333057 46
     0.148835     0.333057 47
     0.042759     0.337072 48
     0.013461     0.341759 49
     0.547769     0.401964 50
 
                       Excitation           Energy                Norm of
 Iteration 50         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 10           0.401964139         0.0004667             0.2140956
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 26205.511                   Wall time [min]:  4283.771
 
 ERROR : Convergence not achieved in                     50  iterations!
 
 The micro iteration of pre-optimization has converged in 50 steps.
 
 
 ============================================================================
 
 The macro iteration of pre-optimization has converged in 50 steps!
 
 Starting DF-LR-CC2 iteration for root 10
 
 Iteration   1
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.928319079        -0.0625583             0.2449343
 ============================================================================
 CPU time [min]: 26231.076                   Wall time [min]:  4288.098
 
 Iteration   2
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.012943739        -0.0846247             0.1608886
 ============================================================================
 CPU time [min]: 26256.199                   Wall time [min]:  4292.338
 
 Iteration   3
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.024871595        -0.0119279             0.1337601
 ============================================================================
 CPU time [min]: 26281.631                   Wall time [min]:  4297.044
 
 Iteration   4
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.108155631        -0.0832840             0.1085035
 ============================================================================
 CPU time [min]: 26306.533                   Wall time [min]:  4301.293
 
 Iteration   5
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.093828302         0.0143273             0.1113387
 ============================================================================
 CPU time [min]: 26331.540                   Wall time [min]:  4305.556
 
 Iteration   6
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.062059149         0.0317692             0.0931188
 ============================================================================
 CPU time [min]: 26356.779                   Wall time [min]:  4309.822
 
 Iteration   7
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.076814644        -0.0147555             0.0796239
 ============================================================================
 CPU time [min]: 26381.522                   Wall time [min]:  4314.034
 
 Iteration   8
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.075862815         0.0009518             0.0709715
 ============================================================================
 CPU time [min]: 26406.527                   Wall time [min]:  4318.220
 
 Iteration   9
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.079744523        -0.0038817             0.0810327
 ============================================================================
 CPU time [min]: 26431.365                   Wall time [min]:  4322.485
 
 Iteration  10
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.062148340         0.0175962             0.0732406
 ============================================================================
 CPU time [min]: 26456.290                   Wall time [min]:  4326.657
 
 Iteration  11
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.067061407        -0.0049131             0.0761238
 ============================================================================
 CPU time [min]: 26481.274                   Wall time [min]:  4330.916
 
 Iteration  12
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.091322218        -0.0242608             0.0501988
 ============================================================================
 CPU time [min]: 26506.172                   Wall time [min]:  4335.118
 
 Iteration  13
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.090033869         0.0012883             0.0548673
 ============================================================================
 CPU time [min]: 26531.242                   Wall time [min]:  4339.381
 
 Iteration  14
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.134549058        -0.0445152             0.0934149
 ============================================================================
 CPU time [min]: 26556.148                   Wall time [min]:  4343.622
 
 Iteration  15
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.068514008         0.0660351             0.0454448
 ============================================================================
 CPU time [min]: 26581.043                   Wall time [min]:  4347.824
 
 Iteration  16
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.110593664        -0.0420797             0.0764287
 ============================================================================
 CPU time [min]: 26605.890                   Wall time [min]:  4351.984
 
 
 Final result in atomic units for root 10:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total LR-CC2 energy:           -7714.110593664463
 CC2 excitation energy:             0.157131265136
 Spin multiplicity:                 1
 
 ============================================================================
 
 Oscillator strength is not implemented for CC2 method!
 Retrieve a J_ai^Q fitted MO integral list...
 Retrieve a J_ij^Q fitted MO integral list in upper triangle form...
 Retrieve a J_ab^Q fitted MO integral list in upper triangle form...
 Unpack the upper triangle lists
 
 Starting DF-CC2 iteration for root 11
 
 Iteration   1
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.226896720        -6.5354418             0.3753685
 ============================================================================
 CPU time [min]: 26622.276                   Wall time [min]:  4354.898
 
 Iteration   2
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.511876429        -0.2849797             0.2318057
 ============================================================================
 CPU time [min]: 26638.036                   Wall time [min]:  4357.469
 
 Iteration   3
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.884458843        -0.3725824             0.1436888
 ============================================================================
 CPU time [min]: 26654.023                   Wall time [min]:  4360.072
 
 Iteration   4
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.167389852        -0.2829310             0.0704945
 ============================================================================
 CPU time [min]: 26669.794                   Wall time [min]:  4362.600
 
 Iteration   5
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.158047269         0.0093426             0.0484843
 ============================================================================
 CPU time [min]: 26685.692                   Wall time [min]:  4365.157
 
 Iteration   6
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.251728767        -0.0936815             0.0311523
 ============================================================================
 CPU time [min]: 26701.860                   Wall time [min]:  4367.942
 
 Iteration   7
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.200073610         0.0516552             0.0310848
 ============================================================================
 CPU time [min]: 26717.660                   Wall time [min]:  4370.498
 
 Iteration   8
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.228394476        -0.0283209             0.0213352
 ============================================================================
 CPU time [min]: 26733.600                   Wall time [min]:  4373.061
 
 Iteration   9
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.241948409        -0.0135539             0.0162191
 ============================================================================
 CPU time [min]: 26749.374                   Wall time [min]:  4375.600
 
 Iteration  10
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.249631036        -0.0076826             0.0135409
 ============================================================================
 CPU time [min]: 26765.143                   Wall time [min]:  4378.139
 
 Iteration  11
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.255481295        -0.0058503             0.0104299
 ============================================================================
 CPU time [min]: 26780.773                   Wall time [min]:  4380.672
 
 Iteration  12
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.262936376        -0.0074551             0.0065075
 ============================================================================
 CPU time [min]: 26796.493                   Wall time [min]:  4383.219
 
 Iteration  13
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267824103        -0.0048877             0.0031998
 ============================================================================
 CPU time [min]: 26812.242                   Wall time [min]:  4385.771
 
 Iteration  14
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269578658        -0.0017546             0.0016789
 ============================================================================
 CPU time [min]: 26828.147                   Wall time [min]:  4388.406
 
 Iteration  15
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270148957        -0.0005703             0.0011300
 ============================================================================
 CPU time [min]: 26844.331                   Wall time [min]:  4391.227
 
 Iteration  16
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270037027         0.0001119             0.0007712
 ============================================================================
 CPU time [min]: 26860.643                   Wall time [min]:  4394.317
 
 Iteration  17
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270162833        -0.0001258             0.0005943
 ============================================================================
 CPU time [min]: 26876.352                   Wall time [min]:  4396.884
 
 Iteration  18
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270118715         0.0000441             0.0004805
 ============================================================================
 CPU time [min]: 26892.302                   Wall time [min]:  4399.451
 
 Iteration  19
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270214106        -0.0000954             0.0004312
 ============================================================================
 CPU time [min]: 26908.078                   Wall time [min]:  4401.989
 
 Iteration  20
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270231722        -0.0000176             0.0004067
 ============================================================================
 CPU time [min]: 26923.802                   Wall time [min]:  4404.518
 
 Iteration  21
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270236639        -0.0000049             0.0003210
 ============================================================================
 CPU time [min]: 26939.661                   Wall time [min]:  4407.076
 
 Iteration  22
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270212092         0.0000245             0.0002482
 ============================================================================
 CPU time [min]: 26955.651                   Wall time [min]:  4409.631
 
 Iteration  23
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270224632        -0.0000125             0.0001720
 ============================================================================
 CPU time [min]: 26971.780                   Wall time [min]:  4412.397
 
 Iteration  24
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270217170         0.0000075             0.0001416
 ============================================================================
 CPU time [min]: 26987.545                   Wall time [min]:  4414.967
 
 Iteration  25
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270212113         0.0000051             0.0001165
 ============================================================================
 CPU time [min]: 27003.297                   Wall time [min]:  4417.540
 
 Iteration  26
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270195144         0.0000170             0.0000871
 ============================================================================
 CPU time [min]: 27019.035                   Wall time [min]:  4420.084
 
 Iteration  27
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270194178         0.0000010             0.0000664
 ============================================================================
 CPU time [min]: 27035.126                   Wall time [min]:  4422.945
 
 Iteration  28
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270198200        -0.0000040             0.0000427
 ============================================================================
 CPU time [min]: 27050.750                   Wall time [min]:  4425.492
 
 Iteration  29
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270210541        -0.0000123             0.0000245
 ============================================================================
 CPU time [min]: 27066.493                   Wall time [min]:  4428.059
 
 Iteration  30
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270215913        -0.0000054             0.0000154
 ============================================================================
 CPU time [min]: 27082.222                   Wall time [min]:  4430.611
 
 Iteration  31
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270216770        -0.0000009             0.0000109
 ============================================================================
 CPU time [min]: 27098.439                   Wall time [min]:  4433.580
 
 Iteration  32
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270216539         0.0000002             0.0000085
 ============================================================================
 CPU time [min]: 27114.273                   Wall time [min]:  4436.128
 
 Iteration  33
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270217208        -0.0000007             0.0000074
 ============================================================================
 CPU time [min]: 27130.359                   Wall time [min]:  4438.904
 
 Iteration  34
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270217722        -0.0000005             0.0000065
 ============================================================================
 CPU time [min]: 27146.284                   Wall time [min]:  4441.577
 
 Iteration  35
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270217194         0.0000005             0.0000057
 ============================================================================
 CPU time [min]: 27162.669                   Wall time [min]:  4444.774
 
 Iteration  36
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270215377         0.0000018             0.0000047
 ============================================================================
 CPU time [min]: 27178.712                   Wall time [min]:  4447.547
 
 Iteration  37
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270214595         0.0000008             0.0000042
 ============================================================================
 CPU time [min]: 27195.236                   Wall time [min]:  4450.796
 
 Iteration  38
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270214530         0.0000001             0.0000034
 ============================================================================
 CPU time [min]: 27211.102                   Wall time [min]:  4453.381
 
 Iteration  39
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270215195        -0.0000007             0.0000026
 ============================================================================
 CPU time [min]: 27227.297                   Wall time [min]:  4456.183
 
 Iteration  40
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270215648        -0.0000005             0.0000019
 ============================================================================
 CPU time [min]: 27243.180                   Wall time [min]:  4458.730
 
 Iteration  41
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270215948        -0.0000003             0.0000014
 ============================================================================
 CPU time [min]: 27259.043                   Wall time [min]:  4461.277
 
 Iteration  42
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.270216169        -0.0000002             0.0000009
 ============================================================================
 CPU time [min]: 27274.947                   Wall time [min]:  4463.864
 
 The CC2 iteration has converged in 42 steps.
 
 Final result in atomic units for root 11:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total MP2 energy:              -7713.226896720208
 MP2 correlation energy:           -6.535441793378
 Total CC2 energy:              -7714.270216169372
 CC2 correlation energy:           -7.578761242543
 
 ============================================================================
 
 Calculate intermediates and store those on disk
 for excited state calculations...
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 ============================================================================
 
 Projection
 
 Overlap of the k-th CIS EV with the previous second order method EVs:
 -0.142851    1
  0.029902    2
  0.013356    3
 -0.017079    4
 -0.013267    5
 -0.021948    6
 -0.028358    7
 -0.011401    8
  0.012664    9
  0.017886   10
 
 Second order method overlap matrix:
   1.0000000  -0.0390694  -0.0002319  -0.0069252  -0.0144578   0.0250626   0.0080949   0.0032420   0.0018413   0.0001879
  -0.0390694   1.0000000   0.0040512   0.0040154   0.0053004   0.0445719  -0.0033417   0.0078101  -0.0100023   0.0000360
  -0.0002319   0.0040512   1.0000000   0.0046876   0.0211970   0.0171967   0.1017540  -0.0843365   0.0321121  -0.1243661
  -0.0069252   0.0040154   0.0046876   1.0000000   0.5090275   0.2416813  -0.0140304  -0.4152321   0.0556351  -0.2103349
  -0.0144578   0.0053004   0.0211970   0.5090275   1.0000000   0.2905122  -0.1039775  -0.6544305  -0.0439521  -0.3442118
   0.0250626   0.0445719   0.0171967   0.2416813   0.2905122   1.0000000   0.0285315  -0.2046565   0.0381960  -0.1426806
   0.0080949  -0.0033417   0.1017540  -0.0140304  -0.1039775   0.0285315   1.0000000   0.1238315   0.1982407  -0.1604446
   0.0032420   0.0078101  -0.0843365  -0.4152321  -0.6544305  -0.2046565   0.1238315   1.0000000   0.0299060   0.0914250
   0.0018413  -0.0100023   0.0321121   0.0556351  -0.0439521   0.0381960   0.1982407   0.0299060   1.0000000  -0.1271811
   0.0001879   0.0000360  -0.1243661  -0.2103349  -0.3442118  -0.1426806  -0.1604446   0.0914250  -0.1271811   1.0000000
 
 Calculate pre-optimized initial guesses for cc2 calculations
 Incore algorithm
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.300144  1
 
 Threshold for this macro iteration:   0.1586095107
 
                       Excitation           Energy                Norm of
 Iteration  1         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.300144279         0.1586095             0.1305687
 ============================================================================
  1/ 1 states have converged.
 
 CPU time [min]: 27322.181                   Wall time [min]:  4471.997
 
 
 The micro iteration of pre-optimization has converged in  1 steps.
 
 
 ============================================================================
 Restart
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.283504  1
 
 Threshold for this macro iteration:   0.0166403404
 
                       Excitation           Energy                Norm of
 Iteration  2         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.283503939        -0.0166403             0.1468611
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 27353.486                   Wall time [min]:  4477.115
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.584099     0.112153  1
     0.842402     0.362378  2
 
                       Excitation           Energy                Norm of
 Iteration  3         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.362378400         0.0788745             0.1855247
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 27384.824                   Wall time [min]:  4482.261
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.579185     0.111892  1
     0.157461     0.170484  2
     0.829965     0.366373  3
 
                       Excitation           Energy                Norm of
 Iteration  4         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.366373358         0.0039950             0.1896410
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 27416.184                   Wall time [min]:  4487.375
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.573257     0.108672  1
     0.129798     0.168175  2
     0.089179     0.204957  3
     0.830041     0.367003  4
 
                       Excitation           Energy                Norm of
 Iteration  5         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.367002844         0.0006295             0.1901026
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 27447.865                   Wall time [min]:  4492.974
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.573340     0.108834  1
     0.133354     0.167939  2
     0.092793     0.204708  3
     0.014321     0.212923  4
     0.828479     0.367401  5
 
                       Excitation           Energy                Norm of
 Iteration  6         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.367400976         0.0003981             0.1905899
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 27479.040                   Wall time [min]:  4498.149
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.531930     0.101974  1
     0.180600     0.166198  2
     0.112595     0.184897  3
     0.052192     0.210282  4
     0.010555     0.229216  5
     0.829084     0.367447  6
 
                       Excitation           Energy                Norm of
 Iteration  7         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.367446744         0.0000458             0.1905339
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 27510.353                   Wall time [min]:  4503.296
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.523985     0.100866  1
     0.184162     0.166218  2
     0.112938     0.177682  3
     0.054438     0.210263  4
     0.028756     0.227462  5
     0.062822     0.233502  6
     0.825203     0.368535  7
 
                       Excitation           Energy                Norm of
 Iteration  8         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.368535077         0.0010883             0.1920197
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 27541.751                   Wall time [min]:  4508.632
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.523963     0.100861  1
     0.184286     0.166193  2
     0.112946     0.177679  3
     0.054355     0.210263  4
     0.029636     0.227240  5
     0.058121     0.233267  6
     0.029416     0.236823  7
     0.824923     0.368587  8
 
                       Excitation           Energy                Norm of
 Iteration  9         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.368587114         0.0000520             0.1920785
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 27573.775                   Wall time [min]:  4514.385
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.519613     0.100624  1
     0.143962     0.164376  2
     0.172277     0.170037  3
     0.049925     0.210285  4
     0.101578     0.217831  5
     0.036314     0.229614  6
     0.019732     0.236594  7
     0.000800     0.240358  8
     0.817998     0.370580  9
 
                       Excitation           Energy                Norm of
 Iteration 10         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.370579598         0.0019925             0.1956904
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 27605.266                   Wall time [min]:  4519.670
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.511041     0.099596  1
     0.100189     0.162169  2
     0.189684     0.169462  3
     0.050032     0.210282  4
     0.086067     0.216788  5
     0.007418     0.226853  6
     0.028952     0.236578  7
     0.043363     0.239497  8
     0.078509     0.243781  9
     0.817116     0.370704 10
 
                       Excitation           Energy                Norm of
 Iteration 11         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.370703670         0.0001241             0.1957003
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 27636.561                   Wall time [min]:  4524.791
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.509501     0.099548  1
     0.088228     0.161148  2
     0.192234     0.169227  3
     0.049662     0.210284  4
     0.096016     0.216238  5
     0.009029     0.218327  6
     0.016913     0.228322  7
     0.013139     0.237755  8
     0.015797     0.240052  9
     0.077514     0.251892 10
     0.817262     0.370706 11
 
                       Excitation           Energy                Norm of
 Iteration 12         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.370705728         0.0000021             0.1957855
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 27667.814                   Wall time [min]:  4529.896
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.440365     0.084464  1
     0.045360     0.159326  2
     0.241883     0.169157  3
     0.287925     0.202835  4
     0.100233     0.210160  5
     0.060990     0.216724  6
     0.032970     0.218999  7
     0.103436     0.231963  8
     0.056575     0.239494  9
     0.051994     0.240632 10
     0.031127     0.253729 11
     0.799999     0.374311 12
 
                       Excitation           Energy                Norm of
 Iteration 13         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.374311104         0.0036054             0.2006388
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 27699.341                   Wall time [min]:  4535.090
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.431627     0.083737  1
     0.044753     0.159329  2
     0.238360     0.169141  3
     0.296154     0.202399  4
     0.092117     0.210346  5
     0.033373     0.215026  6
     0.019817     0.218916  7
     0.128113     0.231527  8
     0.029637     0.234215  9
     0.051958     0.239551 10
     0.056544     0.240665 11
     0.043318     0.253873 12
     0.794755     0.376441 13
 
                       Excitation           Energy                Norm of
 Iteration 14         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.376441076         0.0021300             0.2021113
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 27730.881                   Wall time [min]:  4540.508
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.427880     0.083002  1
     0.046222     0.159340  2
     0.231939     0.168970  3
     0.313216     0.201405  4
     0.084422     0.210247  5
     0.029115     0.214764  6
     0.026334     0.216570  7
     0.106386     0.229519  8
     0.081594     0.234034  9
     0.071554     0.237922 10
     0.054462     0.240658 11
     0.061604     0.253757 12
     0.047886     0.255877 13
     0.791938     0.377312 14
 
                       Excitation           Energy                Norm of
 Iteration 15         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.377311526         0.0008704             0.2029237
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 27762.902                   Wall time [min]:  4546.559
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.411866     0.079239  1
     0.052552     0.159307  2
     0.217325     0.168604  3
     0.330420     0.201188  4
     0.095286     0.209452  5
     0.027918     0.214159  6
     0.003966     0.215891  7
     0.095600     0.229302  8
     0.037023     0.231594  9
     0.038404     0.238066 10
     0.106857     0.239320 11
     0.194014     0.248657 12
     0.021774     0.253661 13
     0.053186     0.257321 14
     0.767522     0.383774 15
 
                       Excitation           Energy                Norm of
 Iteration 16         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.383774473         0.0064629             0.2076883
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 27794.500                   Wall time [min]:  4551.727
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.412106     0.079192  1
     0.053850     0.159152  2
     0.212800     0.168465  3
     0.338606     0.201041  4
     0.089889     0.205573  5
     0.040820     0.214334  6
     0.029633     0.214682  7
     0.089520     0.229222  8
     0.009378     0.231779  9
     0.152355     0.235229 10
     0.029943     0.238111 11
     0.028607     0.241681 12
     0.164581     0.250069 13
     0.044853     0.254593 14
     0.081502     0.258091 15
     0.767560     0.384090 16
 
                       Excitation           Energy                Norm of
 Iteration 17         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.384089937         0.0003155             0.2081040
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 27826.587                   Wall time [min]:  4557.572
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.409669     0.078856  1
     0.055836     0.158873  2
     0.194404     0.167841  3
     0.329156     0.201011  4
     0.119010     0.205256  5
     0.023615     0.212391  6
     0.012194     0.214579  7
     0.130411     0.229200  8
     0.024522     0.231730  9
     0.170727     0.231730 10
     0.031071     0.237993 11
     0.012837     0.237993 12
     0.059560     0.243221 13
     0.190820     0.250295 14
     0.001554     0.255168 15
     0.089473     0.258119 16
     0.752774     0.388991 17
 
                       Excitation           Energy                Norm of
 Iteration 18         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.388991322         0.0049014             0.2123056
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 27858.114                   Wall time [min]:  4562.770
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.409035     0.078756  1
     0.057086     0.158833  2
     0.191038     0.167612  3
     0.314942     0.200470  4
     0.058863     0.204862  5
     0.068016     0.210492  6
     0.049881     0.213397  7
     0.136372     0.229192  8
     0.026365     0.231675  9
     0.176489     0.231675 10
     0.004832     0.237471 11
     0.004540     0.238067 12
     0.110674     0.242201 13
     0.078271     0.246595 14
     0.202359     0.250303 15
     0.008584     0.255319 16
     0.045777     0.258602 17
     0.746892     0.390878 18
 
                       Excitation           Energy                Norm of
 Iteration 19         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.390878403         0.0018871             0.2133392
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 27889.762                   Wall time [min]:  4568.116
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.407483     0.077888  1
     0.057535     0.158831  2
     0.191172     0.167611  3
     0.309838     0.200233  4
     0.090107     0.204409  5
     0.068502     0.210488  6
     0.053649     0.213384  7
     0.137456     0.229188  8
     0.029122     0.231649  9
     0.174281     0.231649 10
     0.004087     0.237378 11
     0.005227     0.237985 12
     0.109989     0.242120 13
     0.078989     0.246578 14
     0.139357     0.249221 15
     0.142246     0.252626 16
     0.018105     0.255462 17
     0.063305     0.258790 18
     0.744531     0.391243 19
 
                       Excitation           Energy                Norm of
 Iteration 20         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.391243033         0.0003646             0.2133653
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 27921.612                   Wall time [min]:  4573.570
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.406523     0.077596  1
     0.057564     0.158826  2
     0.187732     0.167486  3
     0.307493     0.200231  4
     0.086686     0.204365  5
     0.067596     0.210483  6
     0.067895     0.213094  7
     0.149255     0.229132  8
     0.027759     0.231573  9
     0.184397     0.231573 10
     0.000758     0.237207 11
     0.004214     0.238015 12
     0.112439     0.242100 13
     0.081119     0.246571 14
     0.115187     0.249118 15
     0.184311     0.251437 16
     0.011565     0.255236 17
     0.000197     0.256912 18
     0.058067     0.259562 19
     0.742310     0.391882 20
 
                       Excitation           Energy                Norm of
 Iteration 21         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.391882009         0.0006390             0.2138030
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 27953.456                   Wall time [min]:  4578.962
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.405909     0.077509  1
     0.057275     0.158829  2
     0.187695     0.167487  3
     0.284285     0.199224  4
     0.122488     0.204098  5
     0.054466     0.210444  6
     0.094540     0.212790  7
     0.013228     0.229557  8
     0.177920     0.229557  9
     0.022085     0.230880 10
     0.013411     0.237032 11
     0.008549     0.237974 12
     0.115651     0.242028 13
     0.099642     0.246143 14
     0.079248     0.247773 15
     0.164780     0.251403 16
     0.032146     0.255534 17
     0.033187     0.256211 18
     0.066907     0.258919 19
     0.009011     0.269702 20
     0.741074     0.392351 21
 
                       Excitation           Energy                Norm of
 Iteration 22         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.392351067         0.0004691             0.2142149
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 27984.805                   Wall time [min]:  4584.103
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.405791     0.077445  1
     0.057214     0.158843  2
     0.187911     0.167491  3
     0.259016     0.197803  4
     0.149324     0.203891  5
     0.033567     0.210292  6
     0.115298     0.212384  7
     0.216366     0.228551  8
     0.200998     0.229526  9
     0.075543     0.230222 10
     0.010608     0.236942 11
     0.014434     0.237680 12
     0.115586     0.242028 13
     0.081789     0.245592 14
     0.076777     0.247782 15
     0.166417     0.251349 16
     0.029104     0.255567 17
     0.010339     0.255567 18
     0.051421     0.258467 19
     0.004149     0.268955 20
     0.050177     0.289384 21
     0.739816     0.392544 22
 
                       Excitation           Energy                Norm of
 Iteration 23         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.392544032         0.0001930             0.2142469
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 28016.207                   Wall time [min]:  4589.290
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.404217     0.076084  1
     0.058906     0.158849  2
     0.188310     0.167496  3
     0.262420     0.197624  4
     0.148861     0.203884  5
     0.050613     0.210085  6
     0.116905     0.212222  7
     0.207414     0.228469  8
     0.167975     0.229720  9
     0.051550     0.229720 10
     0.047080     0.232780 11
     0.025858     0.237147 12
     0.019446     0.237651 13
     0.099587     0.242725 14
     0.085017     0.245650 15
     0.098235     0.248035 16
     0.160467     0.251515 17
     0.023721     0.255347 18
     0.011596     0.257065 19
     0.071017     0.259326 20
     0.009651     0.269064 21
     0.038892     0.294762 22
     0.739799     0.392542 23
 
                       Excitation           Energy                Norm of
 Iteration 24         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.392542307        -0.0000017             0.2142472
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 28047.712                   Wall time [min]:  4594.622
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.401217     0.075058  1
     0.058862     0.158845  2
     0.184691     0.167388  3
     0.245827     0.197128  4
     0.034724     0.202568  5
     0.188347     0.206917  6
     0.095512     0.211115  7
     0.032376     0.214998  8
     0.202178     0.228435  9
     0.167059     0.229709 10
     0.027319     0.230401 11
     0.023634     0.236992 12
     0.016914     0.237647 13
     0.068409     0.240973 14
     0.016233     0.244162 15
     0.058903     0.246663 16
     0.205689     0.251184 17
     0.045433     0.253835 18
     0.023619     0.255345 19
     0.081681     0.258894 20
     0.090859     0.264079 21
     0.007466     0.269173 22
     0.038448     0.294763 23
     0.729940     0.394925 24
 
                       Excitation           Energy                Norm of
 Iteration 25         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.394925276         0.0023830             0.2152620
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 28079.230                   Wall time [min]:  4599.929
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.395729     0.073680  1
     0.058660     0.158818  2
     0.173001     0.167069  3
     0.220611     0.196897  4
     0.013094     0.202399  5
     0.246805     0.205520  6
     0.080956     0.210364  7
     0.030821     0.214949  8
     0.226521     0.228578  9
     0.158297     0.229758 10
     0.013923     0.229758 11
     0.022138     0.236903 12
     0.012027     0.237529 13
     0.070194     0.240954 14
     0.016863     0.244167 15
     0.035845     0.246336 16
     0.227472     0.250954 17
     0.048104     0.253802 18
     0.009431     0.254514 19
     0.085133     0.258803 20
     0.090569     0.262309 21
     0.013691     0.268272 22
     0.005933     0.269429 23
     0.036458     0.294770 24
     0.719256     0.398279 25
 
                       Excitation           Energy                Norm of
 Iteration 26         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.398279053         0.0033538             0.2170768
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 28110.544                   Wall time [min]:  4605.075
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.395607     0.073677  1
     0.058614     0.158817  2
     0.173047     0.167069  3
     0.219101     0.196888  4
     0.018987     0.202159  5
     0.242325     0.205483  6
     0.109854     0.209322  7
     0.030388     0.214947  8
     0.148953     0.228033  9
     0.090365     0.228033 10
     0.003802     0.230361 11
     0.058222     0.235143 12
     0.011363     0.237555 13
     0.067830     0.240561 14
     0.003414     0.243712 15
     0.035470     0.245935 16
     0.227658     0.250838 17
     0.048144     0.253792 18
     0.003789     0.254339 19
     0.060880     0.257976 20
     0.003018     0.260779 21
     0.098846     0.266496 22
     0.008333     0.268286 23
     0.022355     0.269595 24
     0.037140     0.294842 25
     0.719344     0.398423 26
 
                       Excitation           Energy                Norm of
 Iteration 27         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.398422733         0.0001437             0.2173688
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 28141.795                   Wall time [min]:  4610.196
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.393873     0.072274  1
     0.058510     0.158820  2
     0.171362     0.166955  3
     0.157332     0.194374  4
     0.135036     0.200118  5
     0.242102     0.205452  6
     0.117523     0.208990  7
     0.024277     0.214646  8
     0.006126     0.227563  9
     0.135891     0.227563 10
     0.037221     0.230177 11
     0.075428     0.235008 12
     0.006271     0.237533 13
     0.053120     0.240481 14
     0.037291     0.243017 15
     0.030703     0.245920 16
     0.203251     0.250756 17
     0.006962     0.253496 18
     0.030512     0.254390 19
     0.116890     0.256006 20
     0.133047     0.259578 21
     0.121567     0.261893 22
     0.017444     0.267873 23
     0.005181     0.268419 24
     0.010479     0.269818 25
     0.036504     0.294844 26
     0.713583     0.399461 27
 
                       Excitation           Energy                Norm of
 Iteration 28         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.399460577         0.0010378             0.2171669
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 28173.280                   Wall time [min]:  4615.355
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.392207     0.071193  1
     0.059021     0.158855  2
     0.167239     0.166852  3
     0.159992     0.194304  4
     0.128625     0.199979  5
     0.245113     0.205445  6
     0.125399     0.208833  7
     0.031078     0.214225  8
     0.010301     0.227212  9
     0.038050     0.227212 10
     0.020992     0.230140 11
     0.079522     0.234286 12
     0.009876     0.236712 13
     0.043433     0.240333 14
     0.059963     0.241185 15
     0.026533     0.244991 16
     0.037291     0.245966 17
     0.221686     0.251598 18
     0.017893     0.254305 19
     0.056850     0.254305 20
     0.094355     0.257946 21
     0.015907     0.260458 22
     0.087515     0.266441 23
     0.006608     0.268366 24
     0.019013     0.269702 25
     0.049596     0.272820 26
     0.036830     0.294861 27
     0.712873     0.399498 28
 
                       Excitation           Energy                Norm of
 Iteration 29         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.399497613         0.0000370             0.2170461
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 28205.140                   Wall time [min]:  4620.983
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.390439     0.070721  1
     0.059537     0.158862  2
     0.166163     0.166834  3
     0.137094     0.193809  4
     0.164382     0.199454  5
     0.242475     0.205218  6
     0.133232     0.208692  7
     0.029834     0.214206  8
     0.012103     0.226023  9
     0.168320     0.227252 10
     0.018461     0.230129 11
     0.062604     0.234174 12
     0.052842     0.235899 13
     0.007289     0.236695 14
     0.059416     0.240531 15
     0.013026     0.243538 16
     0.043106     0.245593 17
     0.213135     0.251595 18
     0.079363     0.253326 19
     0.089976     0.254232 20
     0.011989     0.256232 21
     0.095065     0.258042 22
     0.053335     0.265293 23
     0.079509     0.266722 24
     0.000105     0.268489 25
     0.019482     0.270723 26
     0.053513     0.272879 27
     0.036194     0.294864 28
     0.710603     0.400234 29
 
                       Excitation           Energy                Norm of
 Iteration 30         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.400234294         0.0007367             0.2171628
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 28236.792                   Wall time [min]:  4626.146
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.391036     0.070534  1
     0.059131     0.158869  2
     0.166160     0.166821  3
     0.093044     0.191842  4
     0.207737     0.198359  5
     0.228166     0.204970  6
     0.158711     0.207999  7
     0.039838     0.213673  8
     0.016011     0.221268  9
     0.180083     0.226929 10
     0.069599     0.228843 11
     0.000231     0.230391 12
     0.096362     0.234467 13
     0.012303     0.236473 14
     0.058772     0.240526 15
     0.014668     0.243403 16
     0.039605     0.245574 17
     0.024961     0.246484 18
     0.217518     0.251590 19
     0.118659     0.254090 20
     0.072277     0.254304 21
     0.020049     0.257098 22
     0.091996     0.258056 23
     0.045015     0.265476 24
     0.079127     0.266761 25
     0.001221     0.268637 26
     0.011875     0.270955 27
     0.057903     0.273662 28
     0.036135     0.294866 29
     0.710744     0.400450 30
 
                       Excitation           Energy                Norm of
 Iteration 31         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.400450453         0.0002162             0.2174590
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 28268.392                   Wall time [min]:  4631.306
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.390463     0.070453  1
     0.059295     0.158869  2
     0.166943     0.166801  3
     0.078897     0.190182  4
     0.210946     0.198037  5
     0.227530     0.204967  6
     0.167272     0.207334  7
     0.052863     0.212357  8
     0.006334     0.218278  9
     0.081426     0.225064 10
     0.186814     0.228091 11
     0.001229     0.230218 12
     0.098479     0.234475 13
     0.001519     0.236471 14
     0.076184     0.238284 15
     0.023436     0.241308 16
     0.023368     0.243668 17
     0.063900     0.245857 18
     0.068024     0.247642 19
     0.176498     0.252224 20
     0.128444     0.254105 21
     0.102068     0.254700 22
     0.110897     0.257795 23
     0.002554     0.259016 24
     0.081917     0.266731 25
     0.008365     0.267754 26
     0.016115     0.270832 27
     0.011057     0.272123 28
     0.101972     0.277791 29
     0.035566     0.294868 30
     0.707947     0.401293 31
 
                       Excitation           Energy                Norm of
 Iteration 32         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.401293406         0.0008430             0.2175699
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 28300.074                   Wall time [min]:  4636.465
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.390463     0.070453  1
     0.059959     0.158838  2
     0.165351     0.166721  3
     0.063835     0.189546  4
     0.215912     0.197973  5
     0.229954     0.204949  6
     0.168618     0.207319  7
     0.047947     0.210640  8
     0.003671     0.218037  9
     0.096384     0.224974 10
     0.035324     0.225322 11
     0.172411     0.228337 12
     0.034434     0.232779 13
     0.090569     0.234355 14
     0.004446     0.236493 15
     0.024939     0.241309 16
     0.005808     0.243505 17
     0.014743     0.244296 18
     0.033510     0.247583 19
     0.157682     0.250079 20
     0.215178     0.253211 21
     0.096709     0.254768 22
     0.068921     0.257242 23
     0.039900     0.258287 24
     0.014871     0.259899 25
     0.075250     0.266816 26
     0.008365     0.267754 27
     0.017130     0.270833 28
     0.004199     0.272176 29
     0.092489     0.280473 30
     0.035332     0.294871 31
     0.707947     0.401294 32
 
                       Excitation           Energy                Norm of
 Iteration 33         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.401293809         0.0000004             0.2175712
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 28331.768                   Wall time [min]:  4641.859
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.390479     0.070439  1
     0.060035     0.158835  2
     0.164990     0.166701  3
     0.065655     0.189403  4
     0.215654     0.197959  5
     0.230410     0.204933  6
     0.167073     0.207313  7
     0.049841     0.210404  8
     0.003425     0.217522  9
     0.003421     0.224872 10
     0.067201     0.224872 11
     0.169862     0.228035 12
     0.047786     0.232437 13
     0.094938     0.234391 14
     0.009956     0.236251 15
     0.048133     0.239511 16
     0.005454     0.243468 17
     0.015301     0.244303 18
     0.033304     0.247583 19
     0.162378     0.250075 20
     0.207581     0.252407 21
     0.083777     0.254739 22
     0.041369     0.257184 23
     0.081677     0.257966 24
     0.025082     0.259780 25
     0.091234     0.266238 26
     0.003152     0.267726 27
     0.016855     0.270835 28
     0.010002     0.271600 29
     0.075139     0.278146 30
     0.055255     0.283346 31
     0.036006     0.294936 32
     0.707886     0.401310 33
 
                       Excitation           Energy                Norm of
 Iteration 34         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.401310382         0.0000166             0.2176287
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 28363.290                   Wall time [min]:  4647.001
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.389866     0.070225  1
     0.060062     0.158837  2
     0.164300     0.166658  3
     0.066120     0.189378  4
     0.208040     0.197600  5
     0.229333     0.204936  6
     0.165861     0.207290  7
     0.019810     0.209964  8
     0.038893     0.217111  9
     0.059525     0.220621 10
     0.074726     0.224726 11
     0.188718     0.227533 12
     0.025307     0.230001 13
     0.094098     0.234371 14
     0.081835     0.234846 15
     0.018332     0.236199 16
     0.081888     0.240359 17
     0.032110     0.243799 18
     0.081818     0.245896 19
     0.020306     0.247777 20
     0.239800     0.252181 21
     0.035137     0.254444 22
     0.025585     0.254444 23
     0.124360     0.257541 24
     0.034393     0.259265 25
     0.070255     0.265754 26
     0.043599     0.267340 27
     0.028839     0.270532 28
     0.008118     0.271559 29
     0.005311     0.274266 30
     0.102114     0.280354 31
     0.000999     0.287283 32
     0.037531     0.295002 33
     0.707857     0.401306 34
 
                       Excitation           Energy                Norm of
 Iteration 35         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.401305720        -0.0000047             0.2176302
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 28394.766                   Wall time [min]:  4652.145
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.389002     0.070075  1
     0.059762     0.158837  2
     0.164717     0.166657  3
     0.070703     0.188885  4
     0.207519     0.197621  5
     0.106582     0.204051  6
     0.240865     0.205397  7
     0.062570     0.208948  8
     0.061016     0.211145  9
     0.023715     0.217498 10
     0.111660     0.223819 11
     0.183935     0.227496 12
     0.036828     0.229666 13
     0.120030     0.234183 14
     0.091171     0.234930 15
     0.024403     0.236193 16
     0.106755     0.237683 17
     0.026021     0.243460 18
     0.081846     0.245933 19
     0.015401     0.246875 20
     0.193149     0.251569 21
     0.103467     0.253770 22
     0.046506     0.254537 23
     0.021953     0.255920 24
     0.109509     0.257721 25
     0.105307     0.262545 26
     0.054347     0.267187 27
     0.033562     0.270436 28
     0.011714     0.271305 29
     0.037651     0.273418 30
     0.026793     0.274321 31
     0.087038     0.281287 32
     0.000689     0.288321 33
     0.037014     0.295025 34
     0.707684     0.401414 35
 
                       Excitation           Energy                Norm of
 Iteration 36         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.401414016         0.0001083             0.2176328
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 28426.570                   Wall time [min]:  4657.451
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.389075     0.070060  1
     0.059478     0.158813  2
     0.164855     0.166655  3
     0.073064     0.188751  4
     0.139846     0.195870  5
     0.145438     0.199797  6
     0.200337     0.204757  7
     0.210998     0.206727  8
     0.050235     0.210595  9
     0.021368     0.217493 10
     0.190568     0.222777 11
     0.058441     0.225190 12
     0.055608     0.229018 13
     0.105434     0.233148 14
     0.118278     0.234144 15
     0.000839     0.236258 16
     0.092103     0.237666 17
     0.073681     0.242248 18
     0.012086     0.243571 19
     0.081836     0.246000 20
     0.178159     0.251614 21
     0.107305     0.252874 22
     0.116254     0.253715 23
     0.043520     0.254476 24
     0.113914     0.257494 25
     0.083655     0.262180 26
     0.057387     0.264633 27
     0.045027     0.267582 28
     0.044542     0.271014 29
     0.050997     0.272247 30
     0.006275     0.273805 31
     0.001354     0.274926 32
     0.075901     0.284882 33
     0.009227     0.288474 34
     0.038317     0.295037 35
     0.707619     0.401468 36
 
                       Excitation           Energy                Norm of
 Iteration 37         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.401468428         0.0000544             0.2177622
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 28458.078                   Wall time [min]:  4662.593
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.389095     0.070019  1
     0.059481     0.158813  2
     0.163644     0.166605  3
     0.072537     0.186788  4
     0.121020     0.195127  5
     0.163715     0.199315  6
     0.196848     0.204736  7
     0.212470     0.206299  8
     0.056339     0.210580  9
     0.005620     0.217152 10
     0.194286     0.222725 11
     0.056600     0.225163 12
     0.064122     0.228058 13
     0.076678     0.232673 14
     0.113213     0.233318 15
     0.012649     0.236287 16
     0.079048     0.237590 17
     0.107429     0.240462 18
     0.026420     0.243304 19
     0.083816     0.246011 20
     0.071198     0.247340 21
     0.235174     0.251619 22
     0.073720     0.253718 23
     0.032018     0.254485 24
     0.035705     0.256686 25
     0.141261     0.261012 26
     0.031623     0.262442 27
     0.046075     0.266440 28
     0.034392     0.267676 29
     0.034695     0.271074 30
     0.002386     0.273837 31
     0.036874     0.274800 32
     0.074161     0.275631 33
     0.057173     0.286542 34
     0.012751     0.288510 35
     0.038088     0.295050 36
     0.707639     0.401469 37
 
                       Excitation           Energy                Norm of
 Iteration 38         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.401469380         0.0000010             0.2178144
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 28489.575                   Wall time [min]:  4667.763
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.389081     0.070006  1
     0.060372     0.158743  2
     0.159915     0.166467  3
     0.080735     0.186559  4
     0.124431     0.194734  5
     0.162906     0.199312  6
     0.207714     0.204625  7
     0.189025     0.206037  8
     0.117393     0.209899  9
     0.100786     0.215429 10
     0.101956     0.217920 11
     0.104317     0.223822 12
     0.136243     0.227498 13
     0.174809     0.231408 14
     0.158501     0.232867 15
     0.001912     0.234221 16
     0.011289     0.236285 17
     0.012881     0.238501 18
     0.070481     0.241899 19
     0.026541     0.243305 20
     0.089781     0.246113 21
     0.024630     0.250023 22
     0.235293     0.251777 23
     0.031359     0.254501 24
     0.029439     0.254501 25
     0.040608     0.257252 26
     0.139530     0.261222 27
     0.009869     0.266345 28
     0.039453     0.266503 29
     0.016581     0.269154 30
     0.041948     0.271511 31
     0.012656     0.274089 32
     0.041112     0.275016 33
     0.075954     0.275765 34
     0.005351     0.288483 35
     0.053447     0.292273 36
     0.045292     0.295116 37
     0.707180     0.401607 38
 
                       Excitation           Energy                Norm of
 Iteration 39         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.401606685         0.0001373             0.2178366
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 28521.280                   Wall time [min]:  4673.006
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.388749     0.069989  1
     0.060324     0.158744  2
     0.160497     0.166420  3
     0.079985     0.186525  4
     0.123957     0.194732  5
     0.164274     0.199287  6
     0.207521     0.204614  7
     0.187552     0.206032  8
     0.114746     0.209675  9
     0.095899     0.215401 10
     0.083437     0.217791 11
     0.150494     0.222538 12
     0.127331     0.227535 13
     0.017379     0.228020 14
     0.061039     0.232535 15
     0.115269     0.233512 16
     0.076903     0.235409 17
     0.037328     0.237142 18
     0.084741     0.241713 19
     0.023241     0.243075 20
     0.070177     0.245638 21
     0.076844     0.248481 22
     0.003342     0.251750 23
     0.214967     0.251750 24
     0.003256     0.254287 25
     0.080711     0.256561 26
     0.104505     0.260025 27
     0.082474     0.264599 28
     0.044690     0.266539 29
     0.020537     0.269138 30
     0.051034     0.271068 31
     0.030177     0.273201 32
     0.017939     0.274408 33
     0.007050     0.275105 34
     0.069240     0.276615 35
     0.002829     0.288933 36
     0.051989     0.293115 37
     0.048593     0.295137 38
     0.706874     0.401762 39
 
                       Excitation           Energy                Norm of
 Iteration 40         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.401761798         0.0001551             0.2179955
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 28552.857                   Wall time [min]:  4678.172
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.387573     0.069384  1
     0.060539     0.158700  2
     0.156092     0.166280  3
     0.067676     0.185872  4
     0.115199     0.194648  5
     0.142995     0.199188  6
     0.108989     0.203925  7
     0.232296     0.205745  8
     0.151925     0.209118  9
     0.077144     0.211186 10
     0.010356     0.216849 11
     0.156965     0.222457 12
     0.138689     0.227481 13
     0.004992     0.227481 14
     0.042645     0.232393 15
     0.097641     0.233501 16
     0.083721     0.235423 17
     0.065456     0.235978 18
     0.050221     0.241546 19
     0.038250     0.242243 20
     0.045394     0.244963 21
     0.087581     0.248353 22
     0.212621     0.251724 23
     0.010463     0.251724 24
     0.009274     0.254260 25
     0.076740     0.255467 26
     0.102903     0.260009 27
     0.089699     0.264379 28
     0.045197     0.266546 29
     0.002077     0.267740 30
     0.016899     0.269275 31
     0.044719     0.271027 32
     0.026988     0.274428 33
     0.033400     0.274542 34
     0.002010     0.275247 35
     0.076589     0.276771 36
     0.003022     0.288959 37
     0.064693     0.294208 38
     0.050958     0.295138 39
     0.704573     0.402342 40
 
                       Excitation           Energy                Norm of
 Iteration 41         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.402341898         0.0005801             0.2185266
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 28584.586                   Wall time [min]:  4683.519
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.384088     0.068090  1
     0.061016     0.158721  2
     0.152518     0.166181  3
     0.043759     0.184939  4
     0.122630     0.194597  5
     0.146394     0.198892  6
     0.096908     0.203745  7
     0.213824     0.205715  8
     0.160095     0.207512  9
     0.013150     0.210526 10
     0.001425     0.216844 11
     0.133923     0.222508 12
     0.122110     0.226662 13
     0.027169     0.227293 14
     0.061582     0.230924 15
     0.081722     0.232983 16
     0.078503     0.234866 17
     0.031007     0.236062 18
     0.143104     0.240797 19
     0.025367     0.241992 20
     0.075822     0.243693 21
     0.046779     0.245321 22
     0.200634     0.251014 23
     0.128005     0.252038 24
     0.007287     0.254249 25
     0.030468     0.254999 26
     0.081500     0.259884 27
     0.026759     0.263476 28
     0.085120     0.265218 29
     0.032016     0.267562 30
     0.055745     0.268283 31
     0.008715     0.269256 32
     0.018846     0.273811 33
     0.027308     0.274429 34
     0.002986     0.275243 35
     0.060421     0.276289 36
     0.034006     0.278653 37
     0.006997     0.289199 38
     0.067938     0.294470 39
     0.041204     0.295184 40
     0.703610     0.402661 41
 
                       Excitation           Energy                Norm of
 Iteration 42         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.402661222         0.0003193             0.2190409
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 28616.437                   Wall time [min]:  4688.707
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.383287     0.067929  1
     0.061860     0.158665  2
     0.152453     0.166179  3
     0.040342     0.182654  4
     0.119956     0.194559  5
     0.143628     0.198892  6
     0.094976     0.203696  7
     0.212559     0.205716  8
     0.151955     0.207399  9
     0.005950     0.210108 10
     0.003907     0.216837 11
     0.099738     0.222439 12
     0.126130     0.225423 13
     0.117189     0.227140 14
     0.073409     0.231011 15
     0.093908     0.232165 16
     0.031963     0.234697 17
     0.074965     0.234853 18
     0.080317     0.238037 19
     0.120871     0.241363 20
     0.057453     0.243363 21
     0.011059     0.245184 22
     0.202463     0.250763 23
     0.100795     0.251977 24
     0.011749     0.254008 25
     0.030397     0.254999 26
     0.094861     0.259486 27
     0.026619     0.260841 28
     0.085866     0.265139 29
     0.015504     0.267492 30
     0.054786     0.268038 31
     0.012038     0.269232 32
     0.002559     0.272722 33
     0.016092     0.273951 34
     0.044110     0.274623 35
     0.019155     0.275274 36
     0.047883     0.276458 37
     0.028527     0.279877 38
     0.015002     0.289398 39
     0.028325     0.295161 40
     0.073232     0.297020 41
     0.703614     0.402701 42
 
                       Excitation           Energy                Norm of
 Iteration 43         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.402700634         0.0000394             0.2191776
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 28649.077                   Wall time [min]:  4694.818
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.383206     0.067926  1
     0.061901     0.158651  2
     0.152508     0.166168  3
     0.033841     0.181481  4
     0.118154     0.194547  5
     0.143970     0.198891  6
     0.094401     0.203694  7
     0.223683     0.205631  8
     0.134534     0.207201  9
     0.015866     0.209816 10
     0.002895     0.216832 11
     0.101906     0.222348 12
     0.109932     0.225319 13
     0.129614     0.226876 14
     0.006850     0.231032 15
     0.076355     0.231032 16
     0.033960     0.234146 17
     0.010464     0.234666 18
     0.074985     0.238024 19
     0.172515     0.240687 20
     0.055307     0.243183 21
     0.008621     0.244755 22
     0.206699     0.250627 23
     0.111720     0.251924 24
     0.017658     0.253931 25
     0.032100     0.254763 26
     0.102890     0.258986 27
     0.025777     0.260884 28
     0.056502     0.262577 29
     0.072877     0.265330 30
     0.092552     0.267470 31
     0.023428     0.269180 32
     0.032888     0.271182 33
     0.015960     0.273873 34
     0.037499     0.274568 35
     0.013069     0.275257 36
     0.049039     0.276454 37
     0.013486     0.279472 38
     0.031978     0.279901 39
     0.015507     0.289401 40
     0.036685     0.295210 41
     0.065283     0.301348 42
     0.703711     0.402775 43
 
                       Excitation           Energy                Norm of
 Iteration 44         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.402774884         0.0000742             0.2192851
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 28681.862                   Wall time [min]:  4701.097
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.380400     0.067216  1
     0.061654     0.158647  2
     0.151751     0.166159  3
     0.036795     0.181466  4
     0.133025     0.194397  5
     0.152294     0.198648  6
     0.122939     0.203590  7
     0.233217     0.205399  8
     0.100358     0.207053  9
     0.008502     0.209570 10
     0.005018     0.216692 11
     0.081796     0.222340 12
     0.144974     0.224636 13
     0.113144     0.226752 14
     0.062051     0.231028 15
     0.000691     0.231028 16
     0.073659     0.232566 17
     0.018896     0.234467 18
     0.051825     0.237899 19
     0.088508     0.240811 20
     0.006274     0.240811 21
     0.035236     0.244292 22
     0.238315     0.250141 23
     0.103370     0.251833 24
     0.002270     0.253442 25
     0.035597     0.254757 26
     0.054282     0.255528 27
     0.040965     0.260661 28
     0.054146     0.262579 29
     0.076946     0.265174 30
     0.059587     0.266574 31
     0.006927     0.269065 32
     0.009378     0.270978 33
     0.031361     0.273083 34
     0.024456     0.274192 35
     0.030779     0.274725 36
     0.015506     0.275369 37
     0.047232     0.276826 38
     0.008897     0.279459 39
     0.038021     0.281749 40
     0.014963     0.289419 41
     0.033554     0.295274 42
     0.063193     0.303088 43
     0.703400     0.403086 44
 
                       Excitation           Energy                Norm of
 Iteration 45         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.403086184         0.0003113             0.2190686
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 28713.420                   Wall time [min]:  4706.241
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.378986     0.066791  1
     0.061899     0.158650  2
     0.151045     0.166145  3
     0.038592     0.181426  4
     0.131786     0.194380  5
     0.136949     0.198479  6
     0.119365     0.203591  7
     0.266658     0.205120  8
     0.048456     0.206485  9
     0.015051     0.209569 10
     0.009488     0.216624 11
     0.085293     0.222304 12
     0.138743     0.224496 13
     0.112766     0.226750 14
     0.079060     0.230459 15
     0.069501     0.230922 16
     0.074994     0.232548 17
     0.018734     0.234395 18
     0.040797     0.237271 19
     0.005070     0.239881 20
     0.140732     0.240786 21
     0.048238     0.244198 22
     0.233716     0.250132 23
     0.181625     0.251321 24
     0.052378     0.251958 25
     0.041653     0.253864 26
     0.021412     0.254728 27
     0.027314     0.255614 28
     0.016518     0.261635 29
     0.053664     0.264381 30
     0.083573     0.265353 31
     0.002411     0.267166 32
     0.005998     0.269257 33
     0.017749     0.271551 34
     0.003465     0.273646 35
     0.036687     0.274696 36
     0.011203     0.275226 37
     0.012722     0.275851 38
     0.030841     0.278041 39
     0.009458     0.279474 40
     0.037712     0.281872 41
     0.013493     0.289470 42
     0.033162     0.295277 43
     0.060265     0.303318 44
     0.702334     0.403455 45
 
                       Excitation           Energy                Norm of
 Iteration 46         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.403455370         0.0003692             0.2191715
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 28745.356                   Wall time [min]:  4711.418
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.378544     0.066633  1
     0.061836     0.158652  2
     0.150149     0.166079  3
     0.038139     0.181418  4
     0.130359     0.194349  5
     0.142511     0.198390  6
     0.115697     0.203613  7
     0.265705     0.205065  8
     0.015317     0.206211  9
     0.001251     0.209393 10
     0.001880     0.216401 11
     0.074549     0.222005 12
     0.159428     0.224370 13
     0.096068     0.226366 14
     0.067100     0.230399 15
     0.055982     0.230956 16
     0.067533     0.232501 17
     0.028903     0.234385 18
     0.002450     0.236353 19
     0.032690     0.239628 20
     0.167785     0.240811 21
     0.022888     0.244090 22
     0.273276     0.249671 23
     0.095273     0.250387 24
     0.114797     0.251715 25
     0.028747     0.253371 26
     0.026400     0.254753 27
     0.042714     0.255444 28
     0.025147     0.261555 29
     0.001381     0.263460 30
     0.067214     0.264643 31
     0.007984     0.267181 32
     0.023000     0.268235 33
     0.002615     0.270460 34
     0.025213     0.272400 35
     0.007651     0.273773 36
     0.040415     0.274771 37
     0.019028     0.275223 38
     0.034527     0.276162 39
     0.007890     0.278674 40
     0.012524     0.279515 41
     0.030409     0.282035 42
     0.012491     0.289474 43
     0.029648     0.295372 44
     0.060210     0.303317 45
     0.700266     0.404056 46
 
                       Excitation           Energy                Norm of
 Iteration 47         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.404056145         0.0006008             0.2192283
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 28777.137                   Wall time [min]:  4716.563
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.375889     0.066220  1
     0.060550     0.158395  2
     0.140091     0.165864  3
     0.064762     0.180760  4
     0.133347     0.194346  5
     0.152196     0.198390  6
     0.257625     0.202892  7
     0.232250     0.204060  8
     0.020201     0.206218  9
     0.102343     0.206776 10
     0.010054     0.216347 11
     0.112944     0.220246 12
     0.053399     0.223465 13
     0.177357     0.225096 14
     0.095394     0.228856 15
     0.096392     0.230081 16
     0.091647     0.231375 17
     0.018293     0.234298 18
     0.007388     0.235598 19
     0.007169     0.239171 20
     0.167898     0.240808 21
     0.002320     0.243972 22
     0.138739     0.245614 23
     0.221282     0.250067 24
     0.114503     0.251713 25
     0.002550     0.253406 26
     0.071252     0.254405 27
     0.044346     0.255446 28
     0.036251     0.258595 29
     0.019749     0.261881 30
     0.065787     0.264624 31
     0.053492     0.267079 32
     0.045229     0.267561 33
     0.037669     0.268320 34
     0.000224     0.271536 35
     0.020491     0.272701 36
     0.001485     0.273852 37
     0.029191     0.275052 38
     0.026456     0.275300 39
     0.065277     0.277898 40
     0.020918     0.278703 41
     0.016015     0.279814 42
     0.002878     0.284258 43
     0.013988     0.289555 44
     0.028856     0.295439 45
     0.062566     0.303578 46
     0.698951     0.405159 47
 
                       Excitation           Energy                Norm of
 Iteration 48         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.405158916         0.0011028             0.2198821
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 28809.114                   Wall time [min]:  4722.010
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.375689     0.066189  1
     0.060548     0.158395  2
     0.140281     0.165864  3
     0.065376     0.180732  4
     0.133274     0.194317  5
     0.152322     0.198387  6
     0.257289     0.202886  7
     0.232244     0.204060  8
     0.018590     0.206181  9
     0.101588     0.206773 10
     0.009136     0.216345 11
     0.115002     0.220184 12
     0.048625     0.223333 13
     0.179938     0.225085 14
     0.086684     0.228574 15
     0.098925     0.230021 16
     0.091529     0.231375 17
     0.020255     0.234239 18
     0.007403     0.235598 19
     0.020621     0.239108 20
     0.163278     0.240553 21
     0.004096     0.243981 22
     0.140082     0.245226 23
     0.222054     0.249967 24
     0.114698     0.251711 25
     0.002955     0.253257 26
     0.069489     0.254367 27
     0.048518     0.255414 28
     0.035883     0.258513 29
     0.008784     0.260840 30
     0.026571     0.262944 31
     0.069694     0.264844 32
     0.040196     0.267073 33
     0.028759     0.268317 34
     0.025813     0.269172 35
     0.020173     0.272698 36
     0.007031     0.273352 37
     0.008360     0.274319 38
     0.031098     0.275152 39
     0.005682     0.277000 40
     0.066642     0.277909 41
     0.001579     0.279614 42
     0.019125     0.279926 43
     0.002450     0.284533 44
     0.014349     0.289605 45
     0.029008     0.295828 46
     0.064031     0.303656 47
     0.698720     0.405273 48
 
                       Excitation           Energy                Norm of
 Iteration 49         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.405272723         0.0001138             0.2199310
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 28841.085                   Wall time [min]:  4727.160
 
 Calculate sigma vector for root 11
 
 Overlap with the target guess and the eigenvalue:
     0.375530     0.066185  1
     0.060307     0.158375  2
     0.139646     0.165851  3
     0.066554     0.180717  4
     0.134103     0.194309  5
     0.144315     0.198309  6
     0.265209     0.202675  7
     0.218456     0.204008  8
     0.020642     0.206180  9
     0.107149     0.206719 10
     0.009173     0.216345 11
     0.121291     0.220055 12
     0.040463     0.222773 13
     0.180150     0.225085 14
     0.087020     0.228577 15
     0.092859     0.229804 16
     0.094917     0.231267 17
     0.022604     0.234229 18
     0.001517     0.235463 19
     0.063375     0.237614 20
     0.055667     0.239443 21
     0.167835     0.242298 22
     0.047286     0.243930 23
     0.177151     0.248043 24
     0.151182     0.250714 25
     0.126958     0.251711 26
     0.007150     0.253515 27
     0.072731     0.254603 28
     0.036248     0.255413 29
     0.037886     0.258776 30
     0.022960     0.261781 31
     0.069743     0.264829 32
     0.039096     0.267043 33
     0.013533     0.267802 34
     0.032944     0.269140 35
     0.004881     0.272351 36
     0.019283     0.272690 37
     0.007320     0.273365 38
     0.008818     0.274684 39
     0.031184     0.275165 40
     0.067044     0.277915 41
     0.014468     0.278818 42
     0.017537     0.279910 43
     0.014325     0.281886 44
     0.001138     0.284610 45
     0.014377     0.289641 46
     0.029837     0.296052 47
     0.064046     0.303708 48
     0.698606     0.405472 49
 
                       Excitation           Energy                Norm of
 Iteration 50         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 11           0.405472428         0.0001997             0.2201240
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 28873.158                   Wall time [min]:  4732.499
 
 ERROR : Convergence not achieved in                     50  iterations!
 
 The micro iteration of pre-optimization has converged in 49 steps.
 
 
 ============================================================================
 
 The macro iteration of pre-optimization has converged in 50 steps!
 
 Starting DF-LR-CC2 iteration for root 11
 
 Iteration   1
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.881535245        -0.0167915             0.2299252
 ============================================================================
 CPU time [min]: 28905.554                   Wall time [min]:  4737.746
 
 Iteration   2
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.973032481        -0.0914972             0.1822005
 ============================================================================
 CPU time [min]: 28937.391                   Wall time [min]:  4742.947
 
 Iteration   3
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.991845400        -0.0188129             0.1673346
 ============================================================================
 CPU time [min]: 28969.261                   Wall time [min]:  4748.106
 
 Iteration   4
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.079968303        -0.0881229             0.1816504
 ============================================================================
 CPU time [min]: 29001.116                   Wall time [min]:  4753.297
 
 Iteration   5
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.032793277         0.0471750             0.1574354
 ============================================================================
 CPU time [min]: 29033.776                   Wall time [min]:  4759.182
 
 Iteration   6
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.048256158        -0.0154629             0.1626387
 ============================================================================
 CPU time [min]: 29065.499                   Wall time [min]:  4764.358
 
 Iteration   7
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.022659363         0.0255968             0.1764967
 ============================================================================
 CPU time [min]: 29097.355                   Wall time [min]:  4769.562
 
 Iteration   8
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.004021037         0.0186383             0.1851490
 ============================================================================
 CPU time [min]: 29129.108                   Wall time [min]:  4774.710
 
 Iteration   9
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.003718434         0.0003026             0.1389209
 ============================================================================
 CPU time [min]: 29160.731                   Wall time [min]:  4779.885
 
 Iteration  10
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.990292184         0.0134262             0.1423562
 ============================================================================
 CPU time [min]: 29192.429                   Wall time [min]:  4785.032
 
 Iteration  11
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.009150586        -0.0188584             0.1540314
 ============================================================================
 CPU time [min]: 29224.225                   Wall time [min]:  4790.235
 
 Iteration  12
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.044431354        -0.0352808             0.1409158
 ============================================================================
 CPU time [min]: 29256.079                   Wall time [min]:  4795.631
 
 Iteration  13
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.086154549        -0.0417232             0.1445331
 ============================================================================
 CPU time [min]: 29287.754                   Wall time [min]:  4800.789
 
 Iteration  14
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.003153054         0.0830015             0.1124743
 ============================================================================
 CPU time [min]: 29319.581                   Wall time [min]:  4805.976
 
 Iteration  15
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.005731434        -0.0025784             0.1109021
 ============================================================================
 CPU time [min]: 29351.940                   Wall time [min]:  4811.826
 
 Iteration  16
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.064136969        -0.0584055             0.0930151
 ============================================================================
 CPU time [min]: 29383.560                   Wall time [min]:  4816.963
 
 
 Final result in atomic units for root 11:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total LR-CC2 energy:           -7714.064136969117
 CC2 excitation energy:             0.206079200256
 Spin multiplicity:                 1
 
 ============================================================================
 
 Oscillator strength is not implemented for CC2 method!
 Retrieve a J_ai^Q fitted MO integral list...
 Retrieve a J_ij^Q fitted MO integral list in upper triangle form...
 Retrieve a J_ab^Q fitted MO integral list in upper triangle form...
 Unpack the upper triangle lists
 
 Starting DF-CC2 iteration for root 12
 
 Iteration   1
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.226231925        -6.5347770             0.3753926
 ============================================================================
 CPU time [min]: 29399.479                   Wall time [min]:  4819.637
 
 Iteration   2
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.511107519        -0.2848756             0.2316973
 ============================================================================
 CPU time [min]: 29415.675                   Wall time [min]:  4822.791
 
 Iteration   3
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.883642031        -0.3725345             0.1432671
 ============================================================================
 CPU time [min]: 29431.677                   Wall time [min]:  4825.773
 
 Iteration   4
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.165245783        -0.2816038             0.0701111
 ============================================================================
 CPU time [min]: 29447.308                   Wall time [min]:  4828.355
 
 Iteration   5
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.155678660         0.0095671             0.0482526
 ============================================================================
 CPU time [min]: 29463.042                   Wall time [min]:  4830.898
 
 Iteration   6
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.247926689        -0.0922480             0.0311192
 ============================================================================
 CPU time [min]: 29478.732                   Wall time [min]:  4833.476
 
 Iteration   7
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.197035061         0.0508916             0.0310466
 ============================================================================
 CPU time [min]: 29494.638                   Wall time [min]:  4836.191
 
 Iteration   8
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.225916582        -0.0288815             0.0211202
 ============================================================================
 CPU time [min]: 29510.529                   Wall time [min]:  4839.028
 
 Iteration   9
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.238997279        -0.0130807             0.0161767
 ============================================================================
 CPU time [min]: 29527.065                   Wall time [min]:  4842.271
 
 Iteration  10
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.246403549        -0.0074063             0.0135751
 ============================================================================
 CPU time [min]: 29542.833                   Wall time [min]:  4844.861
 
 Iteration  11
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.252360484        -0.0059569             0.0103984
 ============================================================================
 CPU time [min]: 29558.543                   Wall time [min]:  4847.434
 
 Iteration  12
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.259915729        -0.0075552             0.0064318
 ============================================================================
 CPU time [min]: 29574.295                   Wall time [min]:  4849.977
 
 Iteration  13
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.264707173        -0.0047914             0.0031486
 ============================================================================
 CPU time [min]: 29590.603                   Wall time [min]:  4853.163
 
 Iteration  14
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266544322        -0.0018371             0.0016308
 ============================================================================
 CPU time [min]: 29606.575                   Wall time [min]:  4856.006
 
 Iteration  15
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267035625        -0.0004913             0.0010872
 ============================================================================
 CPU time [min]: 29622.253                   Wall time [min]:  4858.538
 
 Iteration  16
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266958634         0.0000770             0.0007341
 ============================================================================
 CPU time [min]: 29637.986                   Wall time [min]:  4861.097
 
 Iteration  17
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267070845        -0.0001122             0.0005565
 ============================================================================
 CPU time [min]: 29653.643                   Wall time [min]:  4863.638
 
 Iteration  18
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267029828         0.0000410             0.0004496
 ============================================================================
 CPU time [min]: 29669.405                   Wall time [min]:  4866.187
 
 Iteration  19
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267112064        -0.0000822             0.0004040
 ============================================================================
 CPU time [min]: 29685.108                   Wall time [min]:  4868.749
 
 Iteration  20
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267128436        -0.0000164             0.0003828
 ============================================================================
 CPU time [min]: 29700.749                   Wall time [min]:  4871.335
 
 Iteration  21
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267146344        -0.0000179             0.0003108
 ============================================================================
 CPU time [min]: 29717.126                   Wall time [min]:  4874.577
 
 Iteration  22
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267123422         0.0000229             0.0002409
 ============================================================================
 CPU time [min]: 29732.895                   Wall time [min]:  4877.351
 
 Iteration  23
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267128673        -0.0000053             0.0001650
 ============================================================================
 CPU time [min]: 29748.561                   Wall time [min]:  4879.863
 
 Iteration  24
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267118521         0.0000102             0.0001326
 ============================================================================
 CPU time [min]: 29764.857                   Wall time [min]:  4883.063
 
 Iteration  25
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267114647         0.0000039             0.0001088
 ============================================================================
 CPU time [min]: 29780.807                   Wall time [min]:  4886.011
 
 Iteration  26
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267101367         0.0000133             0.0000812
 ============================================================================
 CPU time [min]: 29796.556                   Wall time [min]:  4888.573
 
 Iteration  27
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267100880         0.0000005             0.0000618
 ============================================================================
 CPU time [min]: 29812.287                   Wall time [min]:  4891.151
 
 Iteration  28
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267102544        -0.0000017             0.0000430
 ============================================================================
 CPU time [min]: 29827.871                   Wall time [min]:  4893.720
 
 Iteration  29
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267113479        -0.0000109             0.0000254
 ============================================================================
 CPU time [min]: 29843.452                   Wall time [min]:  4896.278
 
 Iteration  30
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267118885        -0.0000054             0.0000156
 ============================================================================
 CPU time [min]: 29859.772                   Wall time [min]:  4899.491
 
 Iteration  31
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267119653        -0.0000008             0.0000106
 ============================================================================
 CPU time [min]: 29875.485                   Wall time [min]:  4902.062
 
 Iteration  32
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267119199         0.0000005             0.0000082
 ============================================================================
 CPU time [min]: 29891.391                   Wall time [min]:  4904.906
 
 Iteration  33
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267119710        -0.0000005             0.0000071
 ============================================================================
 CPU time [min]: 29907.033                   Wall time [min]:  4907.463
 
 Iteration  34
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267120072        -0.0000004             0.0000062
 ============================================================================
 CPU time [min]: 29922.576                   Wall time [min]:  4910.023
 
 Iteration  35
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267119407         0.0000007             0.0000055
 ============================================================================
 CPU time [min]: 29938.108                   Wall time [min]:  4912.586
 
 Iteration  36
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267117679         0.0000017             0.0000046
 ============================================================================
 CPU time [min]: 29953.741                   Wall time [min]:  4915.158
 
 Iteration  37
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267116966         0.0000007             0.0000042
 ============================================================================
 CPU time [min]: 29969.397                   Wall time [min]:  4917.726
 
 Iteration  38
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267116879         0.0000001             0.0000035
 ============================================================================
 CPU time [min]: 29985.223                   Wall time [min]:  4920.499
 
 Iteration  39
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267117377        -0.0000005             0.0000027
 ============================================================================
 CPU time [min]: 30000.891                   Wall time [min]:  4923.069
 
 Iteration  40
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267117795        -0.0000004             0.0000020
 ============================================================================
 CPU time [min]: 30016.454                   Wall time [min]:  4925.651
 
 Iteration  41
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267118068        -0.0000003             0.0000014
 ============================================================================
 CPU time [min]: 30032.069                   Wall time [min]:  4928.238
 
 Iteration  42
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267118318        -0.0000002             0.0000009
 ============================================================================
 CPU time [min]: 30047.595                   Wall time [min]:  4930.800
 
 The CC2 iteration has converged in 42 steps.
 
 Final result in atomic units for root 12:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total MP2 energy:              -7713.226231924573
 MP2 correlation energy:           -6.534776997743
 Total CC2 energy:              -7714.267118318026
 CC2 correlation energy:           -7.575663391197
 
 ============================================================================
 
 Calculate intermediates and store those on disk
 for excited state calculations...
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 ============================================================================
 
 Projection
 
 Overlap of the k-th CIS EV with the previous second order method EVs:
 -0.028980    1
 -0.111417    2
 -0.010378    3
  0.001460    4
 -0.000899    5
 -0.000038    6
  0.006624    7
  0.002033    8
  0.023528    9
 -0.003028   10
 -0.037750   11
 
 Second order method overlap matrix:
   1.0000000  -0.0390694  -0.0002319  -0.0069252  -0.0144578   0.0250626   0.0080949   0.0032420   0.0018413   0.0001879   0.0492100
  -0.0390694   1.0000000   0.0040512   0.0040154   0.0053004   0.0445719  -0.0033417   0.0078101  -0.0100023   0.0000360  -0.0163927
  -0.0002319   0.0040512   1.0000000   0.0046876   0.0211970   0.0171967   0.1017540  -0.0843365   0.0321121  -0.1243661   0.0290000
  -0.0069252   0.0040154   0.0046876   1.0000000   0.5090275   0.2416813  -0.0140304  -0.4152321   0.0556351  -0.2103349   0.1679201
  -0.0144578   0.0053004   0.0211970   0.5090275   1.0000000   0.2905122  -0.1039775  -0.6544305  -0.0439521  -0.3442118   0.1876656
   0.0250626   0.0445719   0.0171967   0.2416813   0.2905122   1.0000000   0.0285315  -0.2046565   0.0381960  -0.1426806   0.0937995
   0.0080949  -0.0033417   0.1017540  -0.0140304  -0.1039775   0.0285315   1.0000000   0.1238315   0.1982407  -0.1604446  -0.0945952
   0.0032420   0.0078101  -0.0843365  -0.4152321  -0.6544305  -0.2046565   0.1238315   1.0000000   0.0299060   0.0914250  -0.1213906
   0.0018413  -0.0100023   0.0321121   0.0556351  -0.0439521   0.0381960   0.1982407   0.0299060   1.0000000  -0.1271811  -0.0761412
   0.0001879   0.0000360  -0.1243661  -0.2103349  -0.3442118  -0.1426806  -0.1604446   0.0914250  -0.1271811   1.0000000   0.0246324
   0.0492100  -0.0163927   0.0290000   0.1679201   0.1876656   0.0937995  -0.0945952  -0.1213906  -0.0761412   0.0246324   1.0000000
 
 Calculate pre-optimized initial guesses for cc2 calculations
 Incore algorithm
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.283582  1
 
 Threshold for this macro iteration:   0.1405823096
 
                       Excitation           Energy                Norm of
 Iteration  1         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.283581527         0.1405823             0.1342836
 ============================================================================
  1/ 1 states have converged.
 
 CPU time [min]: 30095.073                   Wall time [min]:  4938.984
 
 
 The micro iteration of pre-optimization has converged in  1 steps.
 
 
 ============================================================================
 Restart
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.268970  1
 
 Threshold for this macro iteration:   0.0146112075
 
                       Excitation           Energy                Norm of
 Iteration  2         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.268970319        -0.0146112             0.1481640
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 30126.569                   Wall time [min]:  4944.153
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.566727     0.138387  1
     0.745025     0.349390  2
 
                       Excitation           Energy                Norm of
 Iteration  3         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.349390408         0.0804201             0.1944135
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 30158.355                   Wall time [min]:  4949.340
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.518949     0.123868  1
     0.445626     0.211458  2
     0.692054     0.355464  3
 
                       Excitation           Energy                Norm of
 Iteration  4         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.355463649         0.0060732             0.2069443
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 30190.138                   Wall time [min]:  4954.517
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.446312     0.118132  1
     0.423972     0.186831  2
     0.322009     0.221509  3
     0.692738     0.356352  4
 
                       Excitation           Energy                Norm of
 Iteration  5         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.356352413         0.0008888             0.2086607
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 30222.107                   Wall time [min]:  4959.677
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.442128     0.116707  1
     0.213238     0.179473  2
     0.461249     0.196117  3
     0.225376     0.224938  4
     0.686668     0.358107  5
 
                       Excitation           Energy                Norm of
 Iteration  6         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.358106609         0.0017542             0.2099893
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 30254.190                   Wall time [min]:  4965.104
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.441842     0.115570  1
     0.008767     0.170056  2
     0.302857     0.181757  3
     0.472516     0.211920  4
     0.012899     0.231026  5
     0.673032     0.360483  6
 
                       Excitation           Energy                Norm of
 Iteration  7         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.360482595         0.0023760             0.2115079
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 30285.854                   Wall time [min]:  4970.259
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.423741     0.113992  1
     0.011653     0.170039  2
     0.105944     0.176887  3
     0.464635     0.193163  4
     0.281061     0.220980  5
     0.070636     0.240703  6
     0.672595     0.361622  7
 
                       Excitation           Energy                Norm of
 Iteration  8         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.361622487         0.0011399             0.2125981
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 30318.638                   Wall time [min]:  4976.416
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.409203     0.111586  1
     0.016102     0.170024  2
     0.106891     0.176867  3
     0.036881     0.180892  4
     0.516569     0.196117  5
     0.186610     0.223029  6
     0.031442     0.244593  7
     0.665523     0.364177  8
 
                       Excitation           Energy                Norm of
 Iteration  9         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.364177330         0.0025548             0.2151321
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 30350.682                   Wall time [min]:  4981.784
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.396184     0.109692  1
     0.020681     0.169902  2
     0.108724     0.176774  3
     0.036314     0.180876  4
     0.455773     0.194782  5
     0.369103     0.210414  6
     0.072231     0.226236  7
     0.000778     0.245891  8
     0.660826     0.366376  9
 
                       Excitation           Energy                Norm of
 Iteration 10         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.366375564         0.0021982             0.2165688
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 30382.605                   Wall time [min]:  4986.984
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.393354     0.107896  1
     0.032293     0.168830  2
     0.113856     0.176449  3
     0.083254     0.177635  4
     0.048333     0.180966  5
     0.565011     0.202144  6
     0.032476     0.219079  7
     0.087574     0.227016  8
     0.013400     0.246040  9
     0.650974     0.368267 10
 
                       Excitation           Energy                Norm of
 Iteration 11         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.368267226         0.0018917             0.2185106
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 30414.421                   Wall time [min]:  4992.187
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.383887     0.107240  1
     0.026036     0.168804  2
     0.117025     0.176376  3
     0.085029     0.177478  4
     0.040198     0.180368  5
     0.573315     0.201963  6
     0.039576     0.218069  7
     0.094792     0.225770  8
     0.037390     0.241572  9
     0.028295     0.249018 10
     0.648957     0.370070 11
 
                       Excitation           Energy                Norm of
 Iteration 12         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.370070377         0.0018032             0.2198217
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 30446.385                   Wall time [min]:  4997.432
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.353366     0.104856  1
     0.007369     0.168448  2
     0.125604     0.176244  3
     0.094616     0.177665  4
     0.050639     0.180272  5
     0.606456     0.200865  6
     0.013749     0.213495  7
     0.068388     0.222367  8
     0.015073     0.237754  9
     0.034819     0.241798 10
     0.086469     0.255979 11
     0.643061     0.375403 12
 
                       Excitation           Energy                Norm of
 Iteration 13         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.375402657         0.0053323             0.2235290
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 30478.159                   Wall time [min]:  5002.629
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.331079     0.103441  1
     0.059821     0.165722  2
     0.119922     0.176232  3
     0.095842     0.177657  4
     0.054976     0.180236  5
     0.621088     0.199177  6
     0.036117     0.212476  7
     0.067423     0.222387  8
     0.025397     0.234151  9
     0.024452     0.241126 10
     0.072660     0.252014 11
     0.084941     0.256009 12
     0.641881     0.378288 13
 
                       Excitation           Energy                Norm of
 Iteration 14         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.378288389         0.0028857             0.2249276
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 30510.483                   Wall time [min]:  5008.265
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.330779     0.103372  1
     0.062215     0.165661  2
     0.106028     0.175369  3
     0.008891     0.177591  4
     0.081914     0.178540  5
     0.620521     0.199053  6
     0.040248     0.212406  7
     0.064547     0.222363  8
     0.000374     0.230736  9
     0.035096     0.239384 10
     0.069430     0.251276 11
     0.041717     0.254426 12
     0.080921     0.263906 13
     0.641756     0.378360 14
 
                       Excitation           Energy                Norm of
 Iteration 15         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.378359586         0.0000712             0.2247671
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 30542.425                   Wall time [min]:  5013.454
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.330759     0.103378  1
     0.061779     0.165487  2
     0.022677     0.172773  3
     0.126030     0.176344  4
     0.111344     0.177843  5
     0.620047     0.199043  6
     0.041307     0.212300  7
     0.063618     0.222251  8
     0.000984     0.230738  9
     0.035282     0.239382 10
     0.066442     0.250658 11
     0.045363     0.254247 12
     0.077123     0.263554 13
     0.033009     0.268832 14
     0.641632     0.378364 15
 
                       Excitation           Energy                Norm of
 Iteration 16         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.378363542         0.0000040             0.2247988
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 30574.356                   Wall time [min]:  5018.654
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.314256     0.102782  1
     0.034608     0.164881  2
     0.075332     0.171952  3
     0.134419     0.176034  4
     0.114860     0.177983  5
     0.614828     0.197615  6
     0.077205     0.211436  7
     0.009980     0.219698  8
     0.053448     0.224236  9
     0.038653     0.238806 10
     0.017361     0.244311 11
     0.009668     0.254100 12
     0.128937     0.262709 13
     0.021148     0.264489 14
     0.053640     0.268943 15
     0.640252     0.381681 16
 
                       Excitation           Energy                Norm of
 Iteration 17         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.381681184         0.0033176             0.2249665
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 30606.510                   Wall time [min]:  5024.038
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.309626     0.101575  1
     0.032150     0.164853  2
     0.076354     0.171946  3
     0.131539     0.176040  4
     0.111300     0.177928  5
     0.615749     0.197294  6
     0.084814     0.210523  7
     0.012940     0.219676  8
     0.053248     0.224234  9
     0.065098     0.238238 10
     0.049288     0.241324 11
     0.011528     0.245077 12
     0.023011     0.255325 13
     0.128744     0.262735 14
     0.001375     0.264556 15
     0.055871     0.269076 16
     0.638911     0.382085 17
 
                       Excitation           Energy                Norm of
 Iteration 18         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.382085188         0.0004040             0.2252706
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 30638.803                   Wall time [min]:  5029.870
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.309381     0.101601  1
     0.029306     0.164843  2
     0.086707     0.171062  3
     0.119365     0.175743  4
     0.100945     0.177875  5
     0.615537     0.197292  6
     0.067826     0.209513  7
     0.015033     0.219674  8
     0.059188     0.224174  9
     0.020379     0.236013 10
     0.097461     0.239463 11
     0.022660     0.244677 12
     0.045603     0.247542 13
     0.039586     0.255832 14
     0.127861     0.262736 15
     0.023410     0.265163 16
     0.038489     0.269815 17
     0.636711     0.383017 18
 
                       Excitation           Energy                Norm of
 Iteration 19         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.383016585         0.0009314             0.2255252
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 30670.896                   Wall time [min]:  5035.081
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.309006     0.101467  1
     0.029511     0.164832  2
     0.077607     0.170398  3
     0.112480     0.175696  4
     0.092343     0.177920  5
     0.605301     0.196542  6
     0.019093     0.208338  7
     0.051658     0.217577  8
     0.065000     0.224158  9
     0.119118     0.232872 10
     0.028590     0.236484 11
     0.025092     0.244688 12
     0.049184     0.247417 13
     0.006969     0.248490 14
     0.054216     0.256405 15
     0.107121     0.264332 16
     0.090692     0.266377 17
     0.013855     0.270933 18
     0.636400     0.383022 19
 
                       Excitation           Energy                Norm of
 Iteration 20         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.383022468         0.0000059             0.2259955
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 30703.090                   Wall time [min]:  5040.517
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.304282     0.100446  1
     0.033792     0.164680  2
     0.074511     0.170319  3
     0.099032     0.175452  4
     0.091621     0.177927  5
     0.611933     0.196210  6
     0.086132     0.202339  7
     0.055867     0.217120  8
     0.038581     0.223354  9
     0.113369     0.227121 10
     0.020286     0.235874 11
     0.073608     0.239824 12
     0.002110     0.246015 13
     0.042635     0.247576 14
     0.026458     0.252824 15
     0.057805     0.256410 16
     0.107469     0.264428 17
     0.088696     0.266469 18
     0.004771     0.271941 19
     0.634898     0.383635 20
 
                       Excitation           Energy                Norm of
 Iteration 21         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.383635437         0.0006130             0.2261875
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 30735.229                   Wall time [min]:  5045.720
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.304897     0.099755  1
     0.033216     0.164378  2
     0.064790     0.169823  3
     0.099261     0.175453  4
     0.087262     0.177921  5
     0.604045     0.195768  6
     0.119316     0.201908  7
     0.056743     0.217138  8
     0.039293     0.223369  9
     0.098983     0.226396 10
     0.032986     0.235723 11
     0.013092     0.236426 12
     0.093517     0.240895 13
     0.040100     0.247142 14
     0.024615     0.252753 15
     0.016951     0.255397 16
     0.068065     0.257479 17
     0.114999     0.264563 18
     0.053515     0.267455 19
     0.037006     0.277940 20
     0.634099     0.384655 21
 
                       Excitation           Energy                Norm of
 Iteration 22         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.384654658         0.0010192             0.2274573
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 30767.138                   Wall time [min]:  5050.886
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.303830     0.098448  1
     0.031684     0.164333  2
     0.062946     0.169739  3
     0.075362     0.174651  4
     0.064732     0.177930  5
     0.503023     0.194179  6
     0.325067     0.198703  7
     0.058138     0.217083  8
     0.003735     0.222468  9
     0.091541     0.224653 10
     0.009572     0.235408 11
     0.038346     0.235744 12
     0.075508     0.239946 13
     0.049958     0.242149 14
     0.003471     0.251813 15
     0.015899     0.253832 16
     0.003681     0.256114 17
     0.094291     0.259738 18
     0.090728     0.264782 19
     0.057729     0.267582 20
     0.007030     0.283943 21
     0.634172     0.384765 22
 
                       Excitation           Energy                Norm of
 Iteration 23         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.384765345         0.0001107             0.2276155
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 30798.975                   Wall time [min]:  5056.051
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.303570     0.097493  1
     0.025333     0.163873  2
     0.061731     0.169735  3
     0.065585     0.174438  4
     0.052229     0.177871  5
     0.527584     0.193837  6
     0.276900     0.198219  7
     0.089407     0.214747  8
     0.001297     0.222361  9
     0.087700     0.224583 10
     0.034420     0.232044 11
     0.027693     0.235627 12
     0.029508     0.237773 13
     0.087634     0.240838 14
     0.007203     0.251764 15
     0.040828     0.253581 16
     0.049541     0.253898 17
     0.016639     0.256173 18
     0.078309     0.260005 19
     0.088364     0.266211 20
     0.056270     0.267630 21
     0.001772     0.288046 22
     0.634040     0.384944 23
 
                       Excitation           Energy                Norm of
 Iteration 24         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.384943813         0.0001785             0.2284913
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 30830.909                   Wall time [min]:  5061.246
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.304879     0.097332  1
     0.021814     0.163613  2
     0.044497     0.169286  3
     0.028450     0.173861  4
     0.026622     0.177725  5
     0.535570     0.192240  6
     0.232550     0.198141  7
     0.164710     0.212343  8
     0.018691     0.218053  9
     0.014020     0.222771 10
     0.082604     0.224638 11
     0.043184     0.232748 12
     0.006572     0.236395 13
     0.029533     0.238889 14
     0.091752     0.240894 15
     0.007548     0.251759 16
     0.047458     0.253983 17
     0.027109     0.255488 18
     0.016431     0.256673 19
     0.046607     0.263159 20
     0.087951     0.266207 21
     0.057263     0.267636 22
     0.001055     0.288060 23
     0.634659     0.386515 24
 
                       Excitation           Energy                Norm of
 Iteration 25         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.386515436         0.0015716             0.2283479
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 30862.918                   Wall time [min]:  5066.551
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.306244     0.097013  1
     0.020965     0.163529  2
     0.044145     0.169284  3
     0.030611     0.173713  4
     0.027430     0.177672  5
     0.059597     0.188073  6
     0.534553     0.192384  7
     0.237702     0.198151  8
     0.144712     0.213266  9
     0.023591     0.221388 10
     0.094736     0.224438 11
     0.006862     0.228655 12
     0.042943     0.232745 13
     0.006248     0.236820 14
     0.045929     0.240434 15
     0.078073     0.242962 16
     0.007413     0.251760 17
     0.047514     0.254049 18
     0.031691     0.255594 19
     0.040607     0.257114 20
     0.006140     0.264388 21
     0.081046     0.267299 22
     0.077338     0.267442 23
     0.001420     0.288124 24
     0.634065     0.388056 25
 
                       Excitation           Energy                Norm of
 Iteration 26         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.388056239         0.0015408             0.2286076
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 30895.272                   Wall time [min]:  5072.288
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.307919     0.096415  1
     0.021979     0.163022  2
     0.042463     0.169141  3
     0.023183     0.173394  4
     0.035655     0.177247  5
     0.067093     0.187747  6
     0.526788     0.192395  7
     0.237591     0.198157  8
     0.136451     0.212304  9
     0.029769     0.221317 10
     0.098303     0.224196 11
     0.002398     0.228671 12
     0.044600     0.231942 13
     0.005969     0.236813 14
     0.012955     0.238737 15
     0.082616     0.241814 16
     0.054960     0.246774 17
     0.029633     0.252129 18
     0.016042     0.254636 19
     0.025592     0.256979 20
     0.048965     0.260582 21
     0.081884     0.267010 22
     0.069589     0.267507 23
     0.042036     0.269078 24
     0.002566     0.288151 25
     0.633960     0.388995 26
 
                       Excitation           Energy                Norm of
 Iteration 27         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.388994957         0.0009387             0.2296299
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 30927.172                   Wall time [min]:  5077.453
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.307992     0.096404  1
     0.022093     0.163021  2
     0.042714     0.169136  3
     0.023554     0.173373  4
     0.035921     0.177250  5
     0.069688     0.187705  6
     0.526301     0.192381  7
     0.238379     0.198154  8
     0.136599     0.212289  9
     0.029934     0.221313 10
     0.098320     0.224190 11
     0.000784     0.228450 12
     0.044992     0.231880 13
     0.006075     0.236813 14
     0.003326     0.237933 15
     0.078035     0.241501 16
     0.037950     0.244127 17
     0.047398     0.247083 18
     0.029099     0.252189 19
     0.015558     0.255102 20
     0.031845     0.257250 21
     0.047175     0.260588 22
     0.077644     0.267020 23
     0.065216     0.267510 24
     0.038866     0.269650 25
     0.003016     0.288192 26
     0.633933     0.389097 27
 
                       Excitation           Energy                Norm of
 Iteration 28         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.389096673         0.0001017             0.2297473
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 30959.264                   Wall time [min]:  5082.598
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.308072     0.096408  1
     0.023211     0.162947  2
     0.032407     0.168291  3
     0.006258     0.172978  4
     0.005348     0.176169  5
     0.043835     0.187601  6
     0.541259     0.192167  7
     0.181626     0.197096  8
     0.132130     0.212248  9
     0.002692     0.221135 10
     0.004524     0.223151 11
     0.102767     0.225985 12
     0.011880     0.228497 13
     0.066915     0.232839 14
     0.003669     0.236824 15
     0.079519     0.240774 16
     0.027767     0.244076 17
     0.042793     0.245528 18
     0.020184     0.252158 19
     0.021020     0.255081 20
     0.048408     0.256917 21
     0.047813     0.260532 22
     0.001631     0.260532 23
     0.013894     0.267392 24
     0.048141     0.267392 25
     0.014287     0.270625 26
     0.005668     0.288233 27
     0.632533     0.389426 28
 
                       Excitation           Energy                Norm of
 Iteration 29         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.389426437         0.0003298             0.2304563
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 30991.392                   Wall time [min]:  5087.856
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.309717     0.095961  1
     0.023093     0.162866  2
     0.030973     0.168170  3
     0.002777     0.172755  4
     0.002011     0.176168  5
     0.019888     0.187230  6
     0.521577     0.191766  7
     0.137660     0.196830  8
     0.181248     0.209420  9
     0.003188     0.221103 10
     0.001627     0.222952 11
     0.034746     0.225380 12
     0.077984     0.226433 13
     0.050916     0.232924 14
     0.071813     0.234370 15
     0.023866     0.236986 16
     0.043343     0.242305 17
     0.035133     0.244829 18
     0.042867     0.245528 19
     0.007954     0.252281 20
     0.010640     0.255594 21
     0.045107     0.256956 22
     0.042364     0.260587 23
     0.019526     0.265395 24
     0.069327     0.267521 25
     0.067520     0.268146 26
     0.005571     0.270837 27
     0.007471     0.288278 28
     0.631087     0.391438 29
 
                       Excitation           Energy                Norm of
 Iteration 30         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.391437560         0.0020111             0.2340528
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 31024.016                   Wall time [min]:  5093.759
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.309747     0.095947  1
     0.022849     0.162862  2
     0.030795     0.168170  3
     0.002483     0.172755  4
     0.001467     0.176161  5
     0.023177     0.187202  6
     0.509947     0.191651  7
     0.147950     0.196618  8
     0.013992     0.199008  9
     0.182554     0.209478 10
     0.010368     0.221113 11
     0.039591     0.223398 12
     0.019020     0.225449 13
     0.058992     0.228001 14
     0.055441     0.232889 15
     0.095825     0.236100 16
     0.062357     0.237152 17
     0.024731     0.242847 18
     0.058824     0.245070 19
     0.000601     0.247203 20
     0.001057     0.252681 21
     0.023538     0.256110 22
     0.045943     0.256929 23
     0.043871     0.260606 24
     0.016708     0.265465 25
     0.065452     0.267417 26
     0.063185     0.268399 27
     0.005472     0.270839 28
     0.007758     0.288280 29
     0.630648     0.391621 30
 
                       Excitation           Energy                Norm of
 Iteration 31         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.391621402         0.0001838             0.2345167
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 31055.887                   Wall time [min]:  5098.872
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.322154     0.093121  1
     0.000669     0.162605  2
     0.037631     0.167098  3
     0.087838     0.171856  4
     0.119237     0.175044  5
     0.405021     0.183934  6
     0.125333     0.187386  7
     0.021794     0.196247  8
     0.082211     0.198890  9
     0.271850     0.209308 10
     0.037701     0.220726 11
     0.034717     0.222634 12
     0.047826     0.224093 13
     0.017124     0.225402 14
     0.060008     0.232923 15
     0.049794     0.235582 16
     0.104559     0.237150 17
     0.073758     0.242494 18
     0.044566     0.245007 19
     0.111080     0.245976 20
     0.104687     0.250730 21
     0.050181     0.254811 22
     0.003580     0.256618 23
     0.047810     0.259985 24
     0.181957     0.263854 25
     0.025752     0.265639 26
     0.047802     0.267342 27
     0.057525     0.268393 28
     0.003262     0.270841 29
     0.020817     0.288390 30
     0.623306     0.391956 31
 
                       Excitation           Energy                Norm of
 Iteration 32         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.391956086         0.0003347             0.2360198
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 31087.804                   Wall time [min]:  5104.041
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.323124     0.092937  1
     0.003624     0.162602  2
     0.003998     0.166649  3
     0.115628     0.169893  4
     0.118547     0.175025  5
     0.394626     0.183523  6
     0.129481     0.187388  7
     0.024413     0.196241  8
     0.082544     0.198890  9
     0.277377     0.209268 10
     0.036499     0.220680 11
     0.034573     0.222634 12
     0.040458     0.223853 13
     0.012181     0.225363 14
     0.062559     0.232906 15
     0.055321     0.235483 16
     0.104758     0.237099 17
     0.074952     0.242396 18
     0.048230     0.244974 19
     0.094783     0.245736 20
     0.106599     0.250728 21
     0.073266     0.254560 22
     0.029256     0.256034 23
     0.062787     0.259909 24
     0.200799     0.263099 25
     0.024609     0.265632 26
     0.033317     0.267154 27
     0.057995     0.268389 28
     0.003999     0.270835 29
     0.000657     0.273920 30
     0.025100     0.288608 31
     0.622522     0.392030 32
 
                       Excitation           Energy                Norm of
 Iteration 33         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.392029925         0.0000738             0.2361133
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 31119.840                   Wall time [min]:  5109.254
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.325817     0.090567  1
     0.018200     0.162403  2
     0.038469     0.165753  3
     0.129940     0.169633  4
     0.146214     0.174825  5
     0.368542     0.181915  6
     0.112714     0.187359  7
     0.048399     0.196113  8
     0.076286     0.198871  9
     0.297428     0.209190 10
     0.026172     0.220414 11
     0.006451     0.221946 12
     0.025719     0.222778 13
     0.002025     0.225277 14
     0.058557     0.232915 15
     0.076688     0.235060 16
     0.107974     0.237069 17
     0.064644     0.241925 18
     0.024357     0.244543 19
     0.006988     0.245123 20
     0.127781     0.250687 21
     0.165020     0.252332 22
     0.032144     0.255784 23
     0.118113     0.259396 24
     0.187083     0.261688 25
     0.005741     0.265546 26
     0.041566     0.267127 27
     0.057232     0.268380 28
     0.007523     0.270813 29
     0.006224     0.272380 30
     0.043830     0.279959 31
     0.027121     0.288614 32
     0.617822     0.392644 33
 
                       Excitation           Energy                Norm of
 Iteration 34         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.392644007         0.0006141             0.2368880
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 31151.890                   Wall time [min]:  5114.453
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.322154     0.089138  1
     0.033194     0.162165  2
     0.057198     0.164942  3
     0.130831     0.169328  4
     0.142068     0.174723  5
     0.368455     0.181915  6
     0.115777     0.187332  7
     0.050482     0.196103  8
     0.084786     0.198512  9
     0.267179     0.208043 10
     0.084487     0.218912 11
     0.007856     0.221953 12
     0.030327     0.222774 13
     0.019482     0.224939 14
     0.088581     0.232170 15
     0.050143     0.234525 16
     0.118053     0.236966 17
     0.054328     0.240988 18
     0.032380     0.244542 19
     0.010421     0.245106 20
     0.132933     0.250674 21
     0.121101     0.251783 22
     0.088186     0.255025 23
     0.078112     0.259088 24
     0.020721     0.261023 25
     0.253710     0.262119 26
     0.014726     0.265708 27
     0.064060     0.268162 28
     0.002862     0.270411 29
     0.015947     0.272154 30
     0.063948     0.273430 31
     0.003423     0.281441 32
     0.034350     0.288729 33
     0.608864     0.394372 34
 
                       Excitation           Energy                Norm of
 Iteration 35         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.394371523         0.0017275             0.2361176
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 31184.126                   Wall time [min]:  5119.688
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.320454     0.088628  1
     0.033243     0.162161  2
     0.056913     0.164911  3
     0.124378     0.169205  4
     0.145444     0.174547  5
     0.368454     0.181915  6
     0.116142     0.187319  7
     0.051978     0.196086  8
     0.085252     0.198425  9
     0.244677     0.207457 10
     0.124153     0.217874 11
     0.009169     0.221953 12
     0.035580     0.222735 13
     0.026647     0.224771 14
     0.104556     0.231761 15
     0.036622     0.234188 16
     0.117363     0.236964 17
     0.054049     0.240743 18
     0.035173     0.244466 19
     0.009304     0.245092 20
     0.134095     0.250516 21
     0.082224     0.251512 22
     0.107956     0.254926 23
     0.019179     0.258760 24
     0.098890     0.260999 25
     0.269886     0.261303 26
     0.007676     0.265663 27
     0.062783     0.268173 28
     0.002323     0.269713 29
     0.029013     0.271636 30
     0.042044     0.272906 31
     0.013459     0.276265 32
     0.000107     0.281699 33
     0.036331     0.288774 34
     0.605437     0.395139 35
 
                       Excitation           Energy                Norm of
 Iteration 36         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.395139002         0.0007675             0.2363494
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 31216.228                   Wall time [min]:  5124.850
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.320591     0.088630  1
     0.038382     0.162093  2
     0.060604     0.164792  3
     0.126004     0.169110  4
     0.146895     0.174531  5
     0.366218     0.181814  6
     0.114304     0.187314  7
     0.032215     0.195693  8
     0.096610     0.198333  9
     0.247141     0.207336 10
     0.124434     0.217766 11
     0.007847     0.221884 12
     0.034545     0.222655 13
     0.024162     0.224706 14
     0.100748     0.231606 15
     0.032150     0.234152 16
     0.119857     0.236945 17
     0.056868     0.240541 18
     0.035102     0.244429 19
     0.008327     0.245085 20
     0.117637     0.250384 21
     0.099840     0.251308 22
     0.107500     0.254921 23
     0.021340     0.258701 24
     0.066589     0.260875 25
     0.279772     0.261282 26
     0.007645     0.265663 27
     0.055346     0.268081 28
     0.002490     0.269713 29
     0.024352     0.271648 30
     0.027361     0.272852 31
     0.046127     0.275238 32
     0.012242     0.276689 33
     0.010738     0.282080 34
     0.038620     0.288806 35
     0.604726     0.395283 36
 
                       Excitation           Energy                Norm of
 Iteration 37         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.395283198         0.0001442             0.2364584
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 31248.269                   Wall time [min]:  5130.191
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.318886     0.088301  1
     0.038914     0.162057  2
     0.056142     0.164665  3
     0.126675     0.169096  4
     0.144236     0.174489  5
     0.367788     0.181564  6
     0.114109     0.187314  7
     0.028655     0.195686  8
     0.089218     0.197438  9
     0.150236     0.205396 10
     0.227829     0.214995 11
     0.005830     0.221863 12
     0.040425     0.222429 13
     0.028073     0.224255 14
     0.115472     0.231221 15
     0.010561     0.233478 16
     0.116677     0.236888 17
     0.062821     0.240094 18
     0.034305     0.244219 19
     0.007404     0.245084 20
     0.075603     0.248174 21
     0.012332     0.250909 22
     0.163189     0.254463 23
     0.050609     0.257854 24
     0.200445     0.260355 25
     0.133956     0.261036 26
     0.039283     0.263002 27
     0.006386     0.265665 28
     0.069310     0.268241 29
     0.001445     0.269714 30
     0.032541     0.271677 31
     0.053614     0.273037 32
     0.010504     0.276105 33
     0.017559     0.281448 34
     0.018398     0.283731 35
     0.044110     0.288890 36
     0.595909     0.397556 37
 
                       Excitation           Energy                Norm of
 Iteration 38         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.397556463         0.0022733             0.2373387
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 31280.442                   Wall time [min]:  5135.442
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.318759     0.088282  1
     0.041527     0.162004  2
     0.057323     0.164640  3
     0.128112     0.169080  4
     0.145734     0.174369  5
     0.364895     0.181514  6
     0.114232     0.187315  7
     0.011534     0.195259  8
     0.096906     0.197354  9
     0.152305     0.205305 10
     0.227424     0.214975 11
     0.004271     0.221783 12
     0.040767     0.222432 13
     0.025725     0.224104 14
     0.032502     0.229317 15
     0.090830     0.233112 16
     0.049452     0.233112 17
     0.012038     0.239458 18
     0.116151     0.242449 19
     0.047260     0.244581 20
     0.024258     0.245196 21
     0.023722     0.250810 22
     0.164875     0.254455 23
     0.052608     0.257806 24
     0.199672     0.260353 25
     0.127389     0.260909 26
     0.055766     0.262271 27
     0.007498     0.265650 28
     0.068622     0.268217 29
     0.003525     0.269712 30
     0.046048     0.271227 31
     0.045068     0.272828 32
     0.002747     0.275711 33
     0.021623     0.277656 34
     0.016257     0.281489 35
     0.018533     0.283906 36
     0.043864     0.288927 37
     0.595851     0.397576 38
 
                       Excitation           Energy                Norm of
 Iteration 39         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.397576339         0.0000199             0.2373137
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 31312.961                   Wall time [min]:  5140.828
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.316835     0.087964  1
     0.041216     0.162013  2
     0.053802     0.164500  3
     0.129616     0.169050  4
     0.146267     0.174376  5
     0.361874     0.181123  6
     0.115083     0.187313  7
     0.002898     0.193354  8
     0.083585     0.197112  9
     0.097739     0.204306 10
     0.278146     0.213586 11
     0.013270     0.221019 12
     0.034892     0.222282 13
     0.036050     0.223624 14
     0.012765     0.228521 15
     0.146399     0.231067 16
     0.078904     0.233309 17
     0.026123     0.239435 18
     0.113823     0.241451 19
     0.016805     0.244364 20
     0.008930     0.245145 21
     0.009002     0.250477 22
     0.170594     0.254404 23
     0.052684     0.257754 24
     0.199507     0.260342 25
     0.052115     0.260668 26
     0.118145     0.261789 27
     0.012264     0.265630 28
     0.080373     0.268154 29
     0.007420     0.269723 30
     0.026421     0.271140 31
     0.008012     0.272596 32
     0.087011     0.274679 33
     0.031199     0.275957 34
     0.029605     0.277655 35
     0.005870     0.281927 36
     0.004313     0.284555 37
     0.054274     0.289051 38
     0.587781     0.400080 39
 
                       Excitation           Energy                Norm of
 Iteration 40         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.400080004         0.0025037             0.2390739
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 31345.309                   Wall time [min]:  5146.274
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.313658     0.087689  1
     0.065803     0.160199  2
     0.015528     0.163319  3
     0.119927     0.168962  4
     0.144119     0.174370  5
     0.375301     0.180647  6
     0.098188     0.187076  7
     0.004374     0.193050  8
     0.073167     0.196732  9
     0.076989     0.203334 10
     0.162589     0.211690 11
     0.207882     0.219376 12
     0.037335     0.221964 13
     0.131775     0.223216 14
     0.193047     0.225906 15
     0.074719     0.228792 16
     0.106726     0.231383 17
     0.098330     0.233362 18
     0.024277     0.239433 19
     0.122710     0.241308 20
     0.005490     0.245113 21
     0.020280     0.250438 22
     0.204521     0.254106 23
     0.105598     0.257045 24
     0.120273     0.258922 25
     0.086822     0.260620 26
     0.113051     0.261788 27
     0.074046     0.264372 28
     0.052978     0.265940 29
     0.079381     0.269767 30
     0.005207     0.269767 31
     0.032757     0.272281 32
     0.063506     0.272908 33
     0.036419     0.275980 34
     0.018520     0.276971 35
     0.024062     0.280581 36
     0.011231     0.282215 37
     0.005224     0.284658 38
     0.064005     0.289566 39
     0.577171     0.404735 40
 
                       Excitation           Energy                Norm of
 Iteration 41         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.404735145         0.0046551             0.2420802
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 31377.396                   Wall time [min]:  5151.494
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.313052     0.087615  1
     0.065498     0.160198  2
     0.015925     0.163320  3
     0.119035     0.168898  4
     0.146816     0.174367  5
     0.371145     0.180504  6
     0.103869     0.187030  7
     0.008667     0.192966  8
     0.071051     0.196721  9
     0.069924     0.203277 10
     0.175480     0.211332 11
     0.211421     0.219346 12
     0.038885     0.221962 13
     0.137734     0.223168 14
     0.191741     0.225755 15
     0.073587     0.228778 16
     0.099487     0.231170 17
     0.093820     0.233351 18
     0.015281     0.239224 19
     0.123375     0.241296 20
     0.005664     0.244993 21
     0.020106     0.250415 22
     0.197849     0.254050 23
     0.123421     0.256740 24
     0.117987     0.258903 25
     0.086572     0.260618 26
     0.116018     0.261775 27
     0.068319     0.263704 28
     0.047678     0.265920 29
     0.067539     0.269472 30
     0.050367     0.269879 31
     0.036452     0.272012 32
     0.063466     0.272897 33
     0.036486     0.275952 34
     0.020154     0.276887 35
     0.024809     0.280316 36
     0.010479     0.282175 37
     0.004404     0.284651 38
     0.040205     0.286500 39
     0.040808     0.302472 40
     0.577299     0.404819 41
 
                       Excitation           Energy                Norm of
 Iteration 42         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.404818692         0.0000835             0.2423191
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 31409.739                   Wall time [min]:  5156.912
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.312948     0.087526  1
     0.065499     0.160198  2
     0.013670     0.163318  3
     0.121833     0.168881  4
     0.153776     0.174389  5
     0.369151     0.179829  6
     0.105364     0.187030  7
     0.007227     0.192972  8
     0.053602     0.196179  9
     0.047184     0.202818 10
     0.189348     0.211242 11
     0.217523     0.219311 12
     0.037531     0.221953 13
     0.138445     0.223169 14
     0.199978     0.225587 15
     0.066781     0.228671 16
     0.094706     0.231181 17
     0.094110     0.233371 18
     0.002575     0.239049 19
     0.131535     0.241311 20
     0.035939     0.243995 21
     0.011608     0.245350 22
     0.008888     0.251274 23
     0.194766     0.254249 24
     0.224961     0.257684 25
     0.065988     0.258958 26
     0.031405     0.260899 27
     0.144297     0.262241 28
     0.034516     0.264407 29
     0.047047     0.265931 30
     0.079701     0.269832 31
     0.006953     0.269832 32
     0.055492     0.272872 33
     0.023090     0.275380 34
     0.004666     0.276690 35
     0.017274     0.278062 36
     0.025017     0.280326 37
     0.007663     0.282425 38
     0.004641     0.284656 39
     0.045378     0.286755 40
     0.027292     0.304086 41
     0.574574     0.405447 42
 
                       Excitation           Energy                Norm of
 Iteration 43         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.405447101         0.0006284             0.2430047
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 31442.258                   Wall time [min]:  5162.358
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.313462     0.087407  1
     0.069494     0.160082  2
     0.012844     0.163332  3
     0.124094     0.168846  4
     0.158361     0.174409  5
     0.368948     0.179566  6
     0.099315     0.186986  7
     0.001869     0.192785  8
     0.052563     0.196181  9
     0.046564     0.202816 10
     0.186576     0.211160 11
     0.216442     0.219293 12
     0.022072     0.221562 13
     0.158801     0.223139 14
     0.208462     0.224647 15
     0.043817     0.228395 16
     0.078110     0.231081 17
     0.108976     0.233042 18
     0.010375     0.238590 19
     0.119533     0.240962 20
     0.032366     0.244005 21
     0.027202     0.244997 22
     0.006385     0.251269 23
     0.019387     0.253230 24
     0.250221     0.254946 25
     0.076279     0.258684 26
     0.150752     0.260285 27
     0.122544     0.261811 28
     0.108156     0.263032 29
     0.028503     0.264547 30
     0.088432     0.268683 31
     0.090366     0.269833 32
     0.033159     0.271144 33
     0.051064     0.272863 34
     0.023626     0.275386 35
     0.009025     0.276964 36
     0.020825     0.279327 37
     0.025176     0.280313 38
     0.013880     0.283236 39
     0.015415     0.284960 40
     0.043596     0.286850 41
     0.026641     0.304131 42
     0.574578     0.405447 43
 
                       Excitation           Energy                Norm of
 Iteration 44         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.405446552        -0.0000005             0.2429976
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 31475.040                   Wall time [min]:  5168.227
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.313417     0.087409  1
     0.068108     0.160018  2
     0.007318     0.163296  3
     0.127618     0.168807  4
     0.160731     0.174418  5
     0.368267     0.179128  6
     0.090318     0.186922  7
     0.007894     0.192595  8
     0.048606     0.196134  9
     0.036402     0.202576 10
     0.157631     0.210844 11
     0.269978     0.218093 12
     0.041273     0.221316 13
     0.187036     0.223235 14
     0.239942     0.223691 15
     0.037215     0.228392 16
     0.091461     0.230836 17
     0.107846     0.233042 18
     0.002908     0.238363 19
     0.120440     0.240919 20
     0.029937     0.243221 21
     0.033330     0.243976 22
     0.026443     0.245043 23
     0.007546     0.251273 24
     0.109269     0.253859 25
     0.266930     0.256365 26
     0.003987     0.258785 27
     0.014621     0.261055 28
     0.141940     0.262046 29
     0.042364     0.264520 30
     0.006078     0.265115 31
     0.091727     0.268974 32
     0.076777     0.269961 33
     0.057649     0.272894 34
     0.025655     0.275344 35
     0.006963     0.276650 36
     0.016573     0.278662 37
     0.020550     0.280356 38
     0.005172     0.282629 39
     0.027110     0.283955 40
     0.040185     0.285459 41
     0.022272     0.287523 42
     0.025749     0.304138 43
     0.572151     0.406446 44
 
                       Excitation           Energy                Norm of
 Iteration 45         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.406445778         0.0009992             0.2445263
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 31507.256                   Wall time [min]:  5173.438
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.313371     0.087406  1
     0.070362     0.160021  2
     0.003068     0.163289  3
     0.131019     0.168785  4
     0.168720     0.174430  5
     0.369750     0.178710  6
     0.079269     0.186796  7
     0.004399     0.192579  8
     0.049597     0.196132  9
     0.034264     0.202505 10
     0.137150     0.210319 11
     0.292680     0.217953 12
     0.017399     0.220855 13
     0.059696     0.221754 14
     0.196163     0.223268 15
     0.024688     0.228361 16
     0.112189     0.230212 17
     0.106418     0.233020 18
     0.008730     0.238236 19
     0.107488     0.240320 20
     0.078935     0.242085 21
     0.033229     0.243973 22
     0.026123     0.245040 23
     0.000256     0.251207 24
     0.088824     0.253826 25
     0.265008     0.256091 26
     0.025578     0.258769 27
     0.032467     0.260976 28
     0.114299     0.261736 29
     0.035201     0.264420 30
     0.025033     0.264420 31
     0.090794     0.269005 32
     0.076320     0.269558 33
     0.066892     0.272062 34
     0.029724     0.275206 35
     0.006986     0.276649 36
     0.014955     0.278648 37
     0.007078     0.280215 38
     0.027894     0.281711 39
     0.021151     0.283296 40
     0.011682     0.284391 41
     0.041996     0.285487 42
     0.016490     0.287712 43
     0.024431     0.304167 44
     0.571658     0.406592 45
 
                       Excitation           Energy                Norm of
 Iteration 46         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.406592155         0.0001464             0.2449592
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 31540.472                   Wall time [min]:  5179.608
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.312767     0.087359  1
     0.074399     0.159867  2
     0.002843     0.163299  3
     0.131226     0.168786  4
     0.170621     0.174424  5
     0.370033     0.178675  6
     0.080043     0.186717  7
     0.008884     0.192297  8
     0.050960     0.196098  9
     0.032350     0.202493 10
     0.143975     0.210027 11
     0.290406     0.217856 12
     0.006610     0.220840 13
     0.068528     0.221700 14
     0.193517     0.223238 15
     0.069560     0.227333 16
     0.002884     0.228405 17
     0.122475     0.232889 18
     0.037069     0.236614 19
     0.075989     0.240207 20
     0.115271     0.240449 21
     0.016353     0.243974 22
     0.022123     0.245029 23
     0.010709     0.250698 24
     0.058963     0.253024 25
     0.234399     0.255856 26
     0.136274     0.256456 27
     0.041099     0.259445 28
     0.075233     0.260957 29
     0.115002     0.261809 30
     0.063574     0.264470 31
     0.031536     0.265294 32
     0.018367     0.269303 33
     0.085596     0.269303 34
     0.066917     0.272064 35
     0.027331     0.275393 36
     0.008826     0.276710 37
     0.014493     0.278705 38
     0.008621     0.280365 39
     0.027588     0.281866 40
     0.022313     0.283307 41
     0.007713     0.284463 42
     0.042398     0.285535 43
     0.014650     0.288068 44
     0.024366     0.304167 45
     0.571373     0.406771 46
 
                       Excitation           Energy                Norm of
 Iteration 47         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.406770753         0.0001786             0.2447689
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 31572.573                   Wall time [min]:  5184.800
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.312781     0.087359  1
     0.073176     0.159728  2
     0.000934     0.163278  3
     0.132428     0.168773  4
     0.174355     0.174415  5
     0.366028     0.178518  6
     0.081078     0.186715  7
     0.022037     0.191924  8
     0.056270     0.195981  9
     0.028840     0.202439 10
     0.148447     0.209999 11
     0.287738     0.217511 12
     0.060542     0.220408 13
     0.052347     0.221757 14
     0.191943     0.223143 15
     0.062535     0.226108 16
     0.008589     0.228400 17
     0.129873     0.232677 18
     0.035014     0.235950 19
     0.021109     0.240100 20
     0.087850     0.240236 21
     0.022870     0.243917 22
     0.017811     0.245043 23
     0.007189     0.245077 24
     0.010047     0.250949 25
     0.081538     0.253518 26
     0.266446     0.256057 27
     0.004689     0.258248 28
     0.063043     0.261214 29
     0.044910     0.261214 30
     0.114524     0.261796 31
     0.052082     0.264438 32
     0.059455     0.268683 33
     0.013479     0.269949 34
     0.021882     0.269949 35
     0.065923     0.272008 36
     0.022655     0.276281 37
     0.018667     0.276739 38
     0.013976     0.278713 39
     0.026932     0.280674 40
     0.015008     0.283209 41
     0.001455     0.284326 42
     0.023201     0.285215 43
     0.038349     0.287462 44
     0.065163     0.296367 45
     0.017867     0.304244 46
     0.568430     0.407944 47
 
                       Excitation           Energy                Norm of
 Iteration 48         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.407944431         0.0011737             0.2455655
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 31604.920                   Wall time [min]:  5190.014
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.311768     0.087253  1
     0.085308     0.159550  2
     0.004416     0.163301  3
     0.148799     0.168384  4
     0.186925     0.174433  5
     0.361810     0.178003  6
     0.071592     0.186641  7
     0.034055     0.191730  8
     0.058886     0.195962  9
     0.028872     0.202440 10
     0.148619     0.209993 11
     0.290161     0.217505 12
     0.089462     0.220243 13
     0.033015     0.221832 14
     0.119900     0.222495 15
     0.061068     0.226110 16
     0.012903     0.228360 17
     0.088436     0.231589 18
     0.012716     0.235861 19
     0.053456     0.239396 20
     0.010488     0.240070 21
     0.010644     0.243904 22
     0.003243     0.244860 23
     0.002684     0.245103 24
     0.058860     0.250570 25
     0.022789     0.253516 26
     0.271028     0.255421 27
     0.178311     0.257136 28
     0.132942     0.259502 29
     0.105510     0.260548 30
     0.090854     0.261922 31
     0.027609     0.264335 32
     0.146672     0.266499 33
     0.016978     0.270029 34
     0.015018     0.270029 35
     0.066250     0.272001 36
     0.032428     0.275960 37
     0.017726     0.276679 38
     0.008162     0.278057 39
     0.054005     0.280712 40
     0.011332     0.280712 41
     0.018836     0.284125 42
     0.033761     0.284734 43
     0.041755     0.286589 44
     0.026892     0.287478 45
     0.037220     0.297483 46
     0.024685     0.304415 47
     0.564514     0.409116 48
 
                       Excitation           Energy                Norm of
 Iteration 49         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.409115711         0.0011713             0.2473937
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 31637.358                   Wall time [min]:  5195.242
 
 Calculate sigma vector for root 12
 
 Overlap with the target guess and the eigenvalue:
     0.309680     0.087055  1
     0.112021     0.159127  2
     0.012182     0.163341  3
     0.175688     0.167911  4
     0.220226     0.174424  5
     0.353631     0.177072  6
     0.049723     0.186419  7
     0.056646     0.191251  8
     0.059729     0.195968  9
     0.028094     0.202404 10
     0.152857     0.209958 11
     0.286755     0.216625 12
     0.096797     0.219449 13
     0.026899     0.220272 14
     0.015491     0.222034 15
     0.013002     0.226025 16
     0.022224     0.228313 17
     0.028137     0.230419 18
     0.005492     0.235870 19
     0.025732     0.238564 20
     0.018094     0.240030 21
     0.013666     0.243839 22
     0.003529     0.244860 23
     0.009913     0.245070 24
     0.164746     0.249607 25
     0.104076     0.253204 26
     0.292562     0.255262 27
     0.173162     0.257057 28
     0.130034     0.259127 29
     0.084992     0.260427 30
     0.047635     0.261798 31
     0.028385     0.264020 32
     0.169537     0.266374 33
     0.001031     0.266374 34
     0.032471     0.269464 35
     0.054632     0.271593 36
     0.039433     0.275666 37
     0.003151     0.275666 38
     0.015778     0.276743 39
     0.058864     0.279581 40
     0.062996     0.280612 41
     0.008420     0.283565 42
     0.024631     0.284501 43
     0.033547     0.285009 44
     0.037198     0.286614 45
     0.037218     0.287601 46
     0.003378     0.301684 47
     0.048577     0.305597 48
     0.556291     0.411750 49
 
                       Excitation           Energy                Norm of
 Iteration 50         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 12           0.411750190         0.0026345             0.2507086
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 31669.799                   Wall time [min]:  5200.455
 
 ERROR : Convergence not achieved in                     50  iterations!
 
 The micro iteration of pre-optimization has converged in 49 steps.
 
 
 ============================================================================
 
 The macro iteration of pre-optimization has converged in 50 steps!
 
 Starting DF-LR-CC2 iteration for root 12
 
 Iteration   1
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.879206154        -0.0238380             0.2597869
 ============================================================================
 CPU time [min]: 31701.770                   Wall time [min]:  5205.824
 
 Iteration   2
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.985108864        -0.1059027             0.1815434
 ============================================================================
 CPU time [min]: 31733.311                   Wall time [min]:  5211.033
 
 Iteration   3
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.013241426        -0.0281326             0.1536967
 ============================================================================
 CPU time [min]: 31765.371                   Wall time [min]:  5216.883
 
 Iteration   4
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.093643499        -0.0804021             0.1220276
 ============================================================================
 CPU time [min]: 31796.788                   Wall time [min]:  5222.078
 
 Iteration   5
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.107736558        -0.0140931             0.1122908
 ============================================================================
 CPU time [min]: 31828.071                   Wall time [min]:  5227.235
 
 Iteration   6
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.055757888         0.0519787             0.1310626
 ============================================================================
 CPU time [min]: 31859.212                   Wall time [min]:  5232.406
 
 Iteration   7
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.053157897         0.0026000             0.1409246
 ============================================================================
 CPU time [min]: 31890.716                   Wall time [min]:  5237.825
 
 Iteration   8
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.057000709        -0.0038428             0.1378898
 ============================================================================
 CPU time [min]: 31922.017                   Wall time [min]:  5243.025
 
 Iteration   9
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.068374499        -0.0113738             0.1329333
 ============================================================================
 CPU time [min]: 31953.195                   Wall time [min]:  5248.239
 
 Iteration  10
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.066779133         0.0015954             0.1238128
 ============================================================================
 CPU time [min]: 31984.851                   Wall time [min]:  5253.585
 
 Iteration  11
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.067685035        -0.0009059             0.1237240
 ============================================================================
 CPU time [min]: 32016.073                   Wall time [min]:  5258.684
 
 Iteration  12
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.126749998        -0.0590650             0.0605300
 ============================================================================
 CPU time [min]: 32047.241                   Wall time [min]:  5263.842
 
 Iteration  13
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.063393609         0.0633564             0.0805319
 ============================================================================
 CPU time [min]: 32079.057                   Wall time [min]:  5269.515
 
 Iteration  14
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.135002442        -0.0716088             0.0519876
 ============================================================================
 CPU time [min]: 32110.912                   Wall time [min]:  5275.301
 
 Iteration  15
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.125174352         0.0098281             0.0410121
 ============================================================================
 CPU time [min]: 32142.093                   Wall time [min]:  5280.411
 
 Iteration  16
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.128573654        -0.0033993             0.0335938
 ============================================================================
 CPU time [min]: 32173.327                   Wall time [min]:  5285.516
 
 
 Final result in atomic units for root 12:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total LR-CC2 energy:           -7714.128573654288
 CC2 excitation energy:             0.138544663739
 Spin multiplicity:                 1
 
 ============================================================================
 
 Oscillator strength is not implemented for CC2 method!
 Retrieve a J_ai^Q fitted MO integral list...
 Retrieve a J_ij^Q fitted MO integral list in upper triangle form...
 Retrieve a J_ab^Q fitted MO integral list in upper triangle form...
 Unpack the upper triangle lists
 
 Starting DF-CC2 iteration for root 13
 
 Iteration   1
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.220695972        -6.5292410             0.3746954
 ============================================================================
 CPU time [min]: 32185.622                   Wall time [min]:  5287.627
 
 Iteration   2
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.505620524        -0.2849246             0.2317502
 ============================================================================
 CPU time [min]: 32197.700                   Wall time [min]:  5289.676
 
 Iteration   3
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.878126049        -0.3725055             0.1440152
 ============================================================================
 CPU time [min]: 32209.902                   Wall time [min]:  5291.750
 
 Iteration   4
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.162681923        -0.2845559             0.0704874
 ============================================================================
 CPU time [min]: 32222.762                   Wall time [min]:  5294.493
 
 Iteration   5
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.153342920         0.0093390             0.0484992
 ============================================================================
 CPU time [min]: 32234.825                   Wall time [min]:  5296.529
 
 Iteration   6
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.248184641        -0.0948417             0.0308786
 ============================================================================
 CPU time [min]: 32246.814                   Wall time [min]:  5298.566
 
 Iteration   7
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.195987453         0.0521972             0.0309190
 ============================================================================
 CPU time [min]: 32258.894                   Wall time [min]:  5300.628
 
 Iteration   8
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.223831985        -0.0278445             0.0212571
 ============================================================================
 CPU time [min]: 32271.069                   Wall time [min]:  5302.697
 
 Iteration   9
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.237854632        -0.0140226             0.0160174
 ============================================================================
 CPU time [min]: 32283.183                   Wall time [min]:  5304.754
 
 Iteration  10
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.245331164        -0.0074765             0.0133626
 ============================================================================
 CPU time [min]: 32295.200                   Wall time [min]:  5306.843
 
 Iteration  11
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.251234632        -0.0059035             0.0102630
 ============================================================================
 CPU time [min]: 32307.401                   Wall time [min]:  5308.927
 
 Iteration  12
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.258453851        -0.0072192             0.0064073
 ============================================================================
 CPU time [min]: 32319.460                   Wall time [min]:  5310.990
 
 Iteration  13
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.263182742        -0.0047289             0.0031146
 ============================================================================
 CPU time [min]: 32331.610                   Wall time [min]:  5313.049
 
 Iteration  14
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.264984017        -0.0018013             0.0015697
 ============================================================================
 CPU time [min]: 32344.342                   Wall time [min]:  5315.755
 
 Iteration  15
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265468619        -0.0004846             0.0010574
 ============================================================================
 CPU time [min]: 32356.369                   Wall time [min]:  5317.787
 
 Iteration  16
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265361862         0.0001068             0.0007199
 ============================================================================
 CPU time [min]: 32368.364                   Wall time [min]:  5319.815
 
 Iteration  17
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265467093        -0.0001052             0.0005356
 ============================================================================
 CPU time [min]: 32380.303                   Wall time [min]:  5321.868
 
 Iteration  18
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265421840         0.0000453             0.0004263
 ============================================================================
 CPU time [min]: 32392.964                   Wall time [min]:  5324.549
 
 Iteration  19
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265502134        -0.0000803             0.0003785
 ============================================================================
 CPU time [min]: 32405.050                   Wall time [min]:  5326.611
 
 Iteration  20
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265522242        -0.0000201             0.0003545
 ============================================================================
 CPU time [min]: 32417.112                   Wall time [min]:  5328.674
 
 Iteration  21
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265538997        -0.0000168             0.0002843
 ============================================================================
 CPU time [min]: 32429.029                   Wall time [min]:  5330.697
 
 Iteration  22
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265514184         0.0000248             0.0002201
 ============================================================================
 CPU time [min]: 32441.088                   Wall time [min]:  5332.750
 
 Iteration  23
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265516965        -0.0000028             0.0001495
 ============================================================================
 CPU time [min]: 32453.129                   Wall time [min]:  5334.804
 
 Iteration  24
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265509006         0.0000080             0.0001217
 ============================================================================
 CPU time [min]: 32465.071                   Wall time [min]:  5336.852
 
 Iteration  25
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265508477         0.0000005             0.0000999
 ============================================================================
 CPU time [min]: 32477.083                   Wall time [min]:  5338.906
 
 Iteration  26
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265499285         0.0000092             0.0000743
 ============================================================================
 CPU time [min]: 32489.139                   Wall time [min]:  5340.983
 
 Iteration  27
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265497392         0.0000019             0.0000552
 ============================================================================
 CPU time [min]: 32501.172                   Wall time [min]:  5343.019
 
 Iteration  28
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265496445         0.0000009             0.0000371
 ============================================================================
 CPU time [min]: 32513.288                   Wall time [min]:  5345.105
 
 Iteration  29
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265504029        -0.0000076             0.0000217
 ============================================================================
 CPU time [min]: 32525.734                   Wall time [min]:  5347.431
 
 Iteration  30
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265508869        -0.0000048             0.0000134
 ============================================================================
 CPU time [min]: 32537.987                   Wall time [min]:  5349.469
 
 Iteration  31
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265510556        -0.0000017             0.0000090
 ============================================================================
 CPU time [min]: 32550.168                   Wall time [min]:  5351.585
 
 Iteration  32
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265511257        -0.0000007             0.0000071
 ============================================================================
 CPU time [min]: 32562.433                   Wall time [min]:  5353.813
 
 Iteration  33
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265512271        -0.0000010             0.0000063
 ============================================================================
 CPU time [min]: 32574.624                   Wall time [min]:  5355.915
 
 Iteration  34
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265512804        -0.0000005             0.0000058
 ============================================================================
 CPU time [min]: 32586.712                   Wall time [min]:  5357.963
 
 Iteration  35
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265512384         0.0000004             0.0000051
 ============================================================================
 CPU time [min]: 32598.802                   Wall time [min]:  5360.005
 
 Iteration  36
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265510706         0.0000017             0.0000040
 ============================================================================
 CPU time [min]: 32610.959                   Wall time [min]:  5362.068
 
 Iteration  37
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265510030         0.0000007             0.0000033
 ============================================================================
 CPU time [min]: 32623.691                   Wall time [min]:  5364.769
 
 Iteration  38
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265509999         0.0000000             0.0000023
 ============================================================================
 CPU time [min]: 32635.625                   Wall time [min]:  5366.787
 
 Iteration  39
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265510172        -0.0000002             0.0000017
 ============================================================================
 CPU time [min]: 32647.994                   Wall time [min]:  5369.202
 
 Iteration  40
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265510132         0.0000000             0.0000013
 ============================================================================
 CPU time [min]: 32660.025                   Wall time [min]:  5371.253
 
 Iteration  41
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265510052         0.0000001             0.0000011
 ============================================================================
 CPU time [min]: 32672.043                   Wall time [min]:  5373.282
 
 Iteration  42
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265510036         0.0000000             0.0000007
 ============================================================================
 CPU time [min]: 32684.029                   Wall time [min]:  5375.341
 
 The CC2 iteration has converged in 42 steps.
 
 Final result in atomic units for root 13:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total MP2 energy:              -7713.220695971713
 MP2 correlation energy:           -6.529241044884
 Total CC2 energy:              -7714.265510035862
 CC2 correlation energy:           -7.574055109032
 
 ============================================================================
 
 Calculate intermediates and store those on disk
 for excited state calculations...
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 ============================================================================
 
 Projection
 
 Overlap of the k-th CIS EV with the previous second order method EVs:
 -0.008570    1
 -0.001669    2
 -0.066168    3
  0.030967    4
  0.076430    5
  0.016701    6
  0.030294    7
  0.050460    8
 -0.326220    9
  0.108549   10
  0.253798   11
  0.695577   12
 
 Second order method overlap matrix:
   1.0000000  -0.0390694  -0.0002319  -0.0069252  -0.0144578   0.0250626   0.0080949   0.0032420   0.0018413   0.0001879   0.0492100   0.0072753
  -0.0390694   1.0000000   0.0040512   0.0040154   0.0053004   0.0445719  -0.0033417   0.0078101  -0.0100023   0.0000360  -0.0163927  -0.0005821
  -0.0002319   0.0040512   1.0000000   0.0046876   0.0211970   0.0171967   0.1017540  -0.0843365   0.0321121  -0.1243661   0.0290000  -0.1159331
  -0.0069252   0.0040154   0.0046876   1.0000000   0.5090275   0.2416813  -0.0140304  -0.4152321   0.0556351  -0.2103349   0.1679201   0.0689753
  -0.0144578   0.0053004   0.0211970   0.5090275   1.0000000   0.2905122  -0.1039775  -0.6544305  -0.0439521  -0.3442118   0.1876656   0.1445630
   0.0250626   0.0445719   0.0171967   0.2416813   0.2905122   1.0000000   0.0285315  -0.2046565   0.0381960  -0.1426806   0.0937995  -0.0166437
   0.0080949  -0.0033417   0.1017540  -0.0140304  -0.1039775   0.0285315   1.0000000   0.1238315   0.1982407  -0.1604446  -0.0945952  -0.0506304
   0.0032420   0.0078101  -0.0843365  -0.4152321  -0.6544305  -0.2046565   0.1238315   1.0000000   0.0299060   0.0914250  -0.1213906   0.0516399
   0.0018413  -0.0100023   0.0321121   0.0556351  -0.0439521   0.0381960   0.1982407   0.0299060   1.0000000  -0.1271811  -0.0761412  -0.3530328
   0.0001879   0.0000360  -0.1243661  -0.2103349  -0.3442118  -0.1426806  -0.1604446   0.0914250  -0.1271811   1.0000000   0.0246324   0.1109272
   0.0492100  -0.0163927   0.0290000   0.1679201   0.1876656   0.0937995  -0.0945952  -0.1213906  -0.0761412   0.0246324   1.0000000   0.3500153
   0.0072753  -0.0005821  -0.1159331   0.0689753   0.1445630  -0.0166437  -0.0506304   0.0516399  -0.3530328   0.1109272   0.3500153   1.0000000
 
 Calculate pre-optimized initial guesses for cc2 calculations
 Incore algorithm
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.260014  1
 
 Threshold for this macro iteration:   0.1141354638
 
                       Excitation           Energy                Norm of
 Iteration  1         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.260013617         0.1141355             0.1298575
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 32720.221                   Wall time [min]:  5381.635
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.525029     0.150876  1
     0.834443     0.304478  2
 
                       Excitation           Energy                Norm of
 Iteration  2         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.304478317         0.0444647             0.1603819
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 32744.315                   Wall time [min]:  5385.750
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.345119     0.144506  1
     0.616579     0.182640  2
     0.680325     0.351781  3
 
                       Excitation           Energy                Norm of
 Iteration  3         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.351781062         0.0473027             0.1975225
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 32768.257                   Wall time [min]:  5389.937
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.349297     0.144438  1
     0.614463     0.181524  2
     0.066460     0.237854  3
     0.681428     0.352802  4
 
                       Excitation           Energy                Norm of
 Iteration  4         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.352802164         0.0010211             0.1968128
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 32792.288                   Wall time [min]:  5394.057
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.349947     0.144424  1
     0.613573     0.181367  2
     0.007177     0.234748  3
     0.153243     0.275717  4
     0.672625     0.353467  5
 
                       Excitation           Energy                Norm of
 Iteration  5         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.353466642         0.0006645             0.1971819
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 32816.387                   Wall time [min]:  5398.201
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.349996     0.144422  1
     0.613784     0.181404  2
     0.000533     0.232606  3
     0.021446     0.253774  4
     0.167046     0.282847  5
     0.674111     0.353268  6
 
                       Excitation           Energy                Norm of
 Iteration  6         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.353268301        -0.0001983             0.1973745
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 32840.461                   Wall time [min]:  5402.299
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.351556     0.144379  1
     0.569106     0.179081  2
     0.277918     0.228303  3
     0.040028     0.232831  4
     0.077661     0.257093  5
     0.186280     0.282874  6
     0.645989     0.361183  7
 
                       Excitation           Energy                Norm of
 Iteration  7         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.361183136         0.0079148             0.1948038
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 32864.791                   Wall time [min]:  5406.890
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.355558     0.144298  1
     0.544447     0.176809  2
     0.350493     0.227780  3
     0.012173     0.229765  4
     0.057973     0.233719  5
     0.096240     0.279539  6
     0.154061     0.283285  7
     0.645745     0.361235  8
 
                       Excitation           Energy                Norm of
 Iteration  8         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.361234680         0.0000515             0.1947322
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 32888.828                   Wall time [min]:  5411.054
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.355679     0.144298  1
     0.536533     0.176421  2
     0.303137     0.223810  3
     0.289439     0.229415  4
     0.244627     0.229978  5
     0.023551     0.260363  6
     0.135201     0.281003  7
     0.130265     0.284144  8
     0.641643     0.362261  9
 
                       Excitation           Energy                Norm of
 Iteration  9         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.362260773         0.0010261             0.1967832
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 32912.919                   Wall time [min]:  5415.177
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.356245     0.144291  1
     0.518075     0.175389  2
     0.342935     0.218597  3
     0.291953     0.229035  4
     0.250726     0.229919  5
     0.023361     0.260353  6
     0.006137     0.262038  7
     0.135084     0.281002  8
     0.130592     0.284151  9
     0.639459     0.362987 10
 
                       Excitation           Energy                Norm of
 Iteration 10         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.362987360         0.0007266             0.1975718
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 32936.981                   Wall time [min]:  5419.305
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.356477     0.144293  1
     0.518717     0.175392  2
     0.301432     0.213616  3
     0.166560     0.224589  4
     0.228210     0.227613  5
     0.061396     0.249548  6
     0.011648     0.261910  7
     0.011274     0.262924  8
     0.154130     0.281283  9
     0.109977     0.284718 10
     0.639625     0.363721 11
 
                       Excitation           Energy                Norm of
 Iteration 11         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.363720582         0.0007332             0.1967846
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 32961.178                   Wall time [min]:  5423.426
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.357040     0.144284  1
     0.518478     0.175179  2
     0.301457     0.213614  3
     0.110711     0.222490  4
     0.225235     0.228094  5
     0.011108     0.233277  6
     0.039091     0.261536  7
     0.040016     0.262324  8
     0.055048     0.263454  9
     0.151593     0.281190 10
     0.092109     0.284678 11
     0.638212     0.363824 12
 
                       Excitation           Energy                Norm of
 Iteration 12         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.363824124         0.0001035             0.1971852
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 32985.268                   Wall time [min]:  5427.527
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.357285     0.144281  1
     0.519251     0.175137  2
     0.287644     0.211847  3
     0.087930     0.218116  4
     0.116343     0.228047  5
     0.144240     0.228047  6
     0.079399     0.259142  7
     0.005059     0.261618  8
     0.033313     0.263186  9
     0.150193     0.281230 10
     0.008038     0.283284 11
     0.089621     0.284677 12
     0.638155     0.363824 13
 
                       Excitation           Energy                Norm of
 Iteration 13         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.363823815        -0.0000003             0.1971926
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33009.420                   Wall time [min]:  5431.644
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.360841     0.144221  1
     0.515932     0.174508  2
     0.215112     0.211322  3
     0.255619     0.213218  4
     0.151381     0.225286  5
     0.210450     0.227323  6
     0.100334     0.258209  7
     0.002596     0.261363  8
     0.033570     0.263151  9
     0.021004     0.267781 10
     0.137822     0.280789 11
     0.001937     0.283311 12
     0.027551     0.284756 13
     0.632371     0.365898 14
 
                       Excitation           Energy                Norm of
 Iteration 14         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.365897720         0.0020739             0.1981780
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33033.674                   Wall time [min]:  5435.766
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.361687     0.144192  1
     0.515877     0.174430  2
     0.215129     0.211322  3
     0.254990     0.213183  4
     0.064072     0.225674  5
     0.146471     0.225674  6
     0.116526     0.233032  7
     0.085629     0.259389  8
     0.009458     0.261638  9
     0.039578     0.263932 10
     0.098972     0.276842 11
     0.202629     0.280504 12
     0.004306     0.283332 13
     0.018314     0.285134 14
     0.629709     0.366087 15
 
                       Excitation           Energy                Norm of
 Iteration 15         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.366087262         0.0001895             0.1978171
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33057.914                   Wall time [min]:  5440.053
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.362531     0.144149  1
     0.515900     0.174430  2
     0.235626     0.211344  3
     0.242374     0.212422  4
     0.161584     0.223199  5
     0.239152     0.227109  6
     0.166106     0.232503  7
     0.143838     0.247546  8
     0.010481     0.261275  9
     0.017832     0.262959 10
     0.040389     0.269821 11
     0.182791     0.280417 12
     0.012441     0.283226 13
     0.010712     0.284528 14
     0.037904     0.295830 15
     0.630844     0.366687 16
 
                       Excitation           Energy                Norm of
 Iteration 16         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.366687488         0.0006002             0.1976264
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33082.519                   Wall time [min]:  5444.477
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.364282     0.144118  1
     0.516138     0.174229  2
     0.201259     0.211101  3
     0.256778     0.212320  4
     0.137232     0.222254  5
     0.239136     0.227114  6
     0.162696     0.232484  7
     0.143403     0.247181  8
     0.009837     0.261274  9
     0.021769     0.262877 10
     0.036590     0.269850 11
     0.078924     0.276056 12
     0.185019     0.280382 13
     0.012461     0.283228 14
     0.024569     0.285254 15
     0.022620     0.296530 16
     0.629253     0.367906 17
 
                       Excitation           Energy                Norm of
 Iteration 17         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.367906341         0.0012189             0.1985541
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33107.157                   Wall time [min]:  5449.061
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.366842     0.144077  1
     0.517910     0.174016  2
     0.163781     0.210910  3
     0.259158     0.212271  4
     0.067575     0.220649  5
     0.243813     0.226627  6
     0.145724     0.232255  7
     0.119596     0.245500  8
     0.017837     0.260920  9
     0.014608     0.262511 10
     0.018022     0.264518 11
     0.081951     0.274638 12
     0.184203     0.280168 13
     0.011145     0.283224 14
     0.031127     0.285288 15
     0.036880     0.294221 16
     0.012637     0.309030 17
     0.623781     0.369482 18
 
                       Excitation           Energy                Norm of
 Iteration 18         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.369482052         0.0015757             0.2018357
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33131.351                   Wall time [min]:  5453.210
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.367016     0.144076  1
     0.518634     0.173953  2
     0.189842     0.210845  3
     0.251882     0.212067  4
     0.065407     0.220607  5
     0.057956     0.224585  6
     0.226523     0.226600  7
     0.118915     0.232716  8
     0.036261     0.260613  9
     0.004600     0.262395 10
     0.037651     0.263737 11
     0.026076     0.267646 12
     0.081209     0.277693 13
     0.195710     0.280408 14
     0.014533     0.283233 15
     0.092440     0.287293 16
     0.066439     0.303736 17
     0.064162     0.313163 18
     0.621574     0.369851 19
 
                       Excitation           Energy                Norm of
 Iteration 19         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.369851053         0.0003690             0.2019363
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33155.355                   Wall time [min]:  5457.335
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.366999     0.144076  1
     0.518396     0.173937  2
     0.200959     0.210726  3
     0.245349     0.212032  4
     0.069061     0.220590  5
     0.058309     0.224573  6
     0.226643     0.226602  7
     0.116896     0.232292  8
     0.047749     0.254304  9
     0.031253     0.260834 10
     0.014885     0.262971 11
     0.034194     0.263512 12
     0.085986     0.277465 13
     0.195361     0.280376 14
     0.008525     0.282549 15
     0.008586     0.283403 16
     0.091097     0.287594 17
     0.071852     0.304616 18
     0.071394     0.313402 19
     0.620907     0.370013 20
 
                       Excitation           Energy                Norm of
 Iteration 20         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.370012812         0.0001618             0.2020281
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33179.663                   Wall time [min]:  5461.479
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.372185     0.144025  1
     0.503865     0.171656  2
     0.220270     0.210688  3
     0.200596     0.211530  4
     0.097480     0.220238  5
     0.032012     0.224089  6
     0.244545     0.226628  7
     0.158238     0.231529  8
     0.110292     0.252451  9
     0.004274     0.260716 10
     0.103536     0.261630 11
     0.034287     0.263297 12
     0.075054     0.264919 13
     0.088934     0.277462 14
     0.203918     0.280363 15
     0.019277     0.282620 16
     0.043533     0.284178 17
     0.041689     0.290052 18
     0.050719     0.306008 19
     0.061833     0.313603 20
     0.616707     0.370657 21
 
                       Excitation           Energy                Norm of
 Iteration 21         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.370657489         0.0006447             0.2039194
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33203.747                   Wall time [min]:  5465.597
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.373342     0.144004  1
     0.501813     0.171394  2
     0.231561     0.210714  3
     0.204474     0.211215  4
     0.105583     0.220133  5
     0.032586     0.224078  6
     0.246240     0.226636  7
     0.163978     0.231470  8
     0.117689     0.251068  9
     0.102568     0.252513 10
     0.076447     0.261233 11
     0.019563     0.262302 12
     0.041176     0.264175 13
     0.083443     0.264918 14
     0.080021     0.277664 15
     0.202420     0.280385 16
     0.019123     0.282621 17
     0.043691     0.284386 18
     0.042351     0.290519 19
     0.049884     0.307107 20
     0.068170     0.314233 21
     0.616707     0.370651 22
 
                       Excitation           Energy                Norm of
 Iteration 22         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.370651296        -0.0000062             0.2039406
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33227.943                   Wall time [min]:  5469.726
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.377090     0.143950  1
     0.503051     0.170932  2
     0.217304     0.209811  3
     0.115275     0.211175  4
     0.130073     0.219235  5
     0.033658     0.224073  6
     0.248759     0.226658  7
     0.163785     0.231466  8
     0.082696     0.248944  9
     0.041504     0.252567 10
     0.140436     0.259846 11
     0.004873     0.261838 12
     0.036346     0.263703 13
     0.027145     0.264711 14
     0.083305     0.277590 15
     0.065585     0.277902 16
     0.201703     0.280421 17
     0.025389     0.283818 18
     0.053193     0.288294 19
     0.026167     0.291201 20
     0.057188     0.307505 21
     0.065491     0.314356 22
     0.616403     0.371549 23
 
                       Excitation           Energy                Norm of
 Iteration 23         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.371548807         0.0008975             0.2036116
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33252.033                   Wall time [min]:  5473.851
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.377185     0.143950  1
     0.500359     0.170788  2
     0.214330     0.209728  3
     0.124610     0.211046  4
     0.116197     0.218919  5
     0.003479     0.223575  6
     0.237419     0.226621  7
     0.200316     0.230100  8
     0.083783     0.247545  9
     0.057265     0.251911 10
     0.131498     0.259316 11
     0.028917     0.261668 12
     0.052570     0.262475 13
     0.023954     0.264678 14
     0.062095     0.268279 15
     0.073870     0.277769 16
     0.201555     0.280418 17
     0.045781     0.281442 18
     0.048324     0.284303 19
     0.028755     0.291093 20
     0.020145     0.294766 21
     0.036807     0.308567 22
     0.048504     0.316163 23
     0.611068     0.372639 24
 
                       Excitation           Energy                Norm of
 Iteration 24         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.372638661         0.0010899             0.2058039
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33276.521                   Wall time [min]:  5477.991
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.378693     0.143919  1
     0.500975     0.170626  2
     0.215976     0.208723  3
     0.067718     0.210917  4
     0.123821     0.218895  5
     0.003389     0.223469  6
     0.235539     0.226581  7
     0.178369     0.229879  8
     0.118130     0.246900  9
     0.068310     0.251778 10
     0.143348     0.257719 11
     0.030721     0.261147 12
     0.043141     0.261897 13
     0.034190     0.264648 14
     0.052825     0.267698 15
     0.007326     0.273030 16
     0.070491     0.277804 17
     0.200434     0.280423 18
     0.041120     0.282359 19
     0.058403     0.284572 20
     0.021830     0.291628 21
     0.021453     0.295147 22
     0.036226     0.308674 23
     0.048195     0.316164 24
     0.611126     0.372643 25
 
                       Excitation           Energy                Norm of
 Iteration 25         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.372642751         0.0000041             0.2058210
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33300.726                   Wall time [min]:  5482.118
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.383073     0.143861  1
     0.500717     0.169907  2
     0.196343     0.207774  3
     0.042312     0.210893  4
     0.136769     0.218428  5
     0.007575     0.222572  6
     0.237717     0.226594  7
     0.186688     0.228178  8
     0.133857     0.246479  9
     0.068879     0.251786 10
     0.143599     0.257656 11
     0.028753     0.260166 12
     0.016288     0.261716 13
     0.061246     0.264048 14
     0.030565     0.267483 15
     0.066179     0.267725 16
     0.009584     0.273057 17
     0.058776     0.277909 18
     0.200112     0.280421 19
     0.028854     0.283963 20
     0.054083     0.288869 21
     0.014130     0.294174 22
     0.034591     0.300486 23
     0.035758     0.308692 24
     0.049979     0.316134 25
     0.610767     0.373269 26
 
                       Excitation           Energy                Norm of
 Iteration 26         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.373268880         0.0006261             0.2057731
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33325.054                   Wall time [min]:  5486.237
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.382987     0.143862  1
     0.498889     0.169798  2
     0.196181     0.206586  3
     0.034105     0.210888  4
     0.134341     0.217233  5
     0.017715     0.222417  6
     0.147669     0.224694  7
     0.256235     0.227307  8
     0.134474     0.246469  9
     0.061878     0.251530 10
     0.151409     0.257622 11
     0.029089     0.259413 12
     0.018903     0.261697 13
     0.062560     0.264049 14
     0.005980     0.266044 15
     0.075776     0.267703 16
     0.007819     0.272990 17
     0.020528     0.277941 18
     0.055869     0.277941 19
     0.073167     0.283924 20
     0.115686     0.284203 21
     0.077155     0.288938 22
     0.010794     0.294204 23
     0.073056     0.302038 24
     0.023933     0.308717 25
     0.015641     0.317710 26
     0.600256     0.374997 27
 
                       Excitation           Energy                Norm of
 Iteration 27         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.374997276         0.0017284             0.2067341
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33349.293                   Wall time [min]:  5490.369
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.382702     0.143844  1
     0.492790     0.169474  2
     0.205792     0.204719  3
     0.032114     0.210891  4
     0.142448     0.216977  5
     0.004866     0.221488  6
     0.103284     0.223560  7
     0.256392     0.227303  8
     0.132482     0.246452  9
     0.047334     0.251610 10
     0.094853     0.257069 11
     0.103234     0.258428 12
     0.095181     0.260071 13
     0.067859     0.262619 14
     0.009606     0.265129 15
     0.068740     0.267083 16
     0.002870     0.271579 17
     0.002902     0.273725 18
     0.002592     0.278190 19
     0.127625     0.280074 20
     0.002945     0.284031 21
     0.089903     0.284930 22
     0.080849     0.288849 23
     0.056810     0.296849 24
     0.061060     0.302375 25
     0.019596     0.308769 26
     0.012316     0.317645 27
     0.591476     0.378302 28
 
                       Excitation           Energy                Norm of
 Iteration 28         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.378301881         0.0033046             0.2089298
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33373.508                   Wall time [min]:  5494.494
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.382582     0.143824  1
     0.492865     0.169475  2
     0.205582     0.204717  3
     0.032280     0.210870  4
     0.138972     0.216920  5
     0.009299     0.218629  6
     0.105664     0.223559  7
     0.250771     0.227121  8
     0.151944     0.246163  9
     0.057418     0.249703 10
     0.070870     0.256858 11
     0.103207     0.258428 12
     0.082135     0.259867 13
     0.070183     0.262614 14
     0.004019     0.264734 15
     0.064819     0.266572 16
     0.010278     0.270481 17
     0.003318     0.273591 18
     0.022295     0.278202 19
     0.119980     0.279593 20
     0.009610     0.283939 21
     0.102942     0.284907 22
     0.043877     0.287102 23
     0.072582     0.288923 24
     0.062064     0.297346 25
     0.056005     0.302791 26
     0.019634     0.308782 27
     0.013816     0.317825 28
     0.591327     0.378466 29
 
                       Excitation           Energy                Norm of
 Iteration 29         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.378466084         0.0001642             0.2090742
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33397.992                   Wall time [min]:  5498.620
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.388109     0.143607  1
     0.492767     0.169262  2
     0.207638     0.204536  3
     0.032415     0.210796  4
     0.139161     0.216920  5
     0.000747     0.218520  6
     0.072834     0.223291  7
     0.253527     0.225647  8
     0.130157     0.243632  9
     0.013714     0.249274 10
     0.017864     0.256439 11
     0.082258     0.256885 12
     0.162867     0.259862 13
     0.001251     0.261572 14
     0.077772     0.263125 15
     0.039206     0.266245 16
     0.037718     0.270063 17
     0.023329     0.273150 18
     0.020882     0.278257 19
     0.018444     0.278257 20
     0.096788     0.283439 21
     0.124510     0.284666 22
     0.030547     0.287135 23
     0.055253     0.287857 24
     0.130885     0.289869 25
     0.062327     0.297344 26
     0.078800     0.303324 27
     0.037961     0.309032 28
     0.013460     0.317825 29
     0.590366     0.378470 30
 
                       Excitation           Energy                Norm of
 Iteration 30         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.378469972         0.0000039             0.2089791
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33422.348                   Wall time [min]:  5502.858
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.393607     0.143514  1
     0.482928     0.168064  2
     0.213007     0.204357  3
     0.032836     0.210792  4
     0.138624     0.216717  5
     0.002596     0.218520  6
     0.068046     0.223225  7
     0.226080     0.225074  8
     0.125967     0.243648  9
     0.017023     0.248556 10
     0.084074     0.255497 11
     0.065333     0.256775 12
     0.163369     0.259869 13
     0.001961     0.261562 14
     0.079742     0.263124 15
     0.036291     0.266202 16
     0.026595     0.269885 17
     0.014700     0.273051 18
     0.001319     0.278015 19
     0.020290     0.278015 20
     0.056457     0.280867 21
     0.185670     0.283922 22
     0.035122     0.286691 23
     0.042475     0.287376 24
     0.073751     0.288297 25
     0.159374     0.293610 26
     0.097417     0.297467 27
     0.091859     0.303254 28
     0.060916     0.309476 29
     0.005496     0.317870 30
     0.580569     0.379593 31
 
                       Excitation           Energy                Norm of
 Iteration 31         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.379592905         0.0011229             0.2088075
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33447.117                   Wall time [min]:  5507.376
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.393629     0.143473  1
     0.482246     0.168055  2
     0.208356     0.204001  3
     0.014270     0.210566  4
     0.149185     0.216655  5
     0.008735     0.218320  6
     0.010422     0.221614  7
     0.214709     0.224852  8
     0.109095     0.239519  9
     0.004347     0.248449 10
     0.019052     0.251110 11
     0.066875     0.256769 12
     0.038710     0.257693 13
     0.087312     0.261071 14
     0.030075     0.263340 15
     0.062105     0.265395 16
     0.121351     0.269123 17
     0.081829     0.270809 18
     0.041531     0.273843 19
     0.025166     0.277725 20
     0.119321     0.280691 21
     0.211386     0.283124 22
     0.049338     0.286354 23
     0.005973     0.287208 24
     0.005837     0.287208 25
     0.004808     0.289459 26
     0.149166     0.294614 27
     0.080345     0.298191 28
     0.095503     0.303260 29
     0.059715     0.309467 30
     0.003393     0.317881 31
     0.576591     0.380394 32
 
                       Excitation           Energy                Norm of
 Iteration 32         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.380393903         0.0008010             0.2088772
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33471.644                   Wall time [min]:  5511.528
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.400289     0.143399  1
     0.462667     0.166101  2
     0.219256     0.203745  3
     0.011694     0.210142  4
     0.139485     0.216649  5
     0.016433     0.217913  6
     0.003485     0.220372  7
     0.209679     0.224280  8
     0.150243     0.235965  9
     0.003175     0.247770 10
     0.014465     0.249896 11
     0.065585     0.256797 12
     0.037920     0.257599 13
     0.067710     0.260287 14
     0.011503     0.263315 15
     0.095707     0.264607 16
     0.127145     0.269125 17
     0.098590     0.270521 18
     0.049307     0.273451 19
     0.036240     0.277534 20
     0.078450     0.279803 21
     0.041731     0.280996 22
     0.177886     0.283126 23
     0.047886     0.286379 24
     0.000171     0.287460 25
     0.031623     0.288523 26
     0.109926     0.293204 27
     0.143597     0.296768 28
     0.034095     0.301306 29
     0.102014     0.303064 30
     0.069736     0.309540 31
     0.009196     0.318373 32
     0.573804     0.380807 33
 
                       Excitation           Energy                Norm of
 Iteration 33         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.380806736         0.0004128             0.2097420
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33495.820                   Wall time [min]:  5515.627
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.412984     0.143175  1
     0.435469     0.163652  2
     0.231852     0.203359  3
     0.011050     0.210144  4
     0.134602     0.216564  5
     0.021419     0.217800  6
     0.001421     0.220368  7
     0.194198     0.223584  8
     0.096675     0.234938  9
     0.106263     0.246456 10
     0.019590     0.249258 11
     0.150318     0.255737 12
     0.073433     0.257986 13
     0.010391     0.257986 14
     0.168658     0.261079 15
     0.044863     0.263239 16
     0.101126     0.267395 17
     0.000258     0.269938 18
     0.010031     0.272750 19
     0.040007     0.275910 20
     0.036305     0.277534 21
     0.078433     0.279803 22
     0.037031     0.281160 23
     0.175061     0.283145 24
     0.055137     0.286549 25
     0.007902     0.287490 26
     0.005594     0.289089 27
     0.130021     0.294439 28
     0.121230     0.297231 29
     0.008642     0.303195 30
     0.047353     0.303195 31
     0.080009     0.309443 32
     0.012325     0.318482 33
     0.569033     0.381512 34
 
                       Excitation           Energy                Norm of
 Iteration 34         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.381511965         0.0007052             0.2104329
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33520.182                   Wall time [min]:  5519.753
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.413217     0.143174  1
     0.422877     0.162493  2
     0.254755     0.202519  3
     0.012637     0.209963  4
     0.111174     0.216247  5
     0.033984     0.217790  6
     0.058003     0.219599  7
     0.194982     0.223557  8
     0.082934     0.230100  9
     0.109961     0.245920 10
     0.008414     0.249158 11
     0.136143     0.255522 12
     0.016701     0.256214 13
     0.044647     0.257703 14
     0.167221     0.261085 15
     0.043813     0.262747 16
     0.103046     0.267270 17
     0.006297     0.269498 18
     0.011478     0.272694 19
     0.036571     0.275577 20
     0.039134     0.277550 21
     0.064995     0.279669 22
     0.043764     0.281147 23
     0.194139     0.283058 24
     0.069939     0.284739 25
     0.003075     0.287445 26
     0.013258     0.288771 27
     0.135674     0.294259 28
     0.099849     0.296632 29
     0.003945     0.302754 30
     0.013606     0.304218 31
     0.001433     0.304218 32
     0.080351     0.309437 33
     0.018075     0.318865 34
     0.567939     0.382066 35
 
                       Excitation           Energy                Norm of
 Iteration 35         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.382065940         0.0005540             0.2106227
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33544.652                   Wall time [min]:  5523.950
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.407192     0.143025  1
     0.429035     0.161771  2
     0.254609     0.202522  3
     0.011603     0.209945  4
     0.111362     0.216246  5
     0.019675     0.217693  6
     0.073454     0.218907  7
     0.180290     0.223304  8
     0.062939     0.229899  9
     0.158884     0.244334 10
     0.014570     0.248900 11
     0.134156     0.253091 12
     0.016889     0.256214 13
     0.067024     0.256493 14
     0.166693     0.261090 15
     0.044586     0.262550 16
     0.103998     0.267352 17
     0.050721     0.268797 18
     0.012822     0.269447 19
     0.000504     0.272748 20
     0.017616     0.276237 21
     0.027230     0.278110 22
     0.027679     0.280085 23
     0.001049     0.281711 24
     0.189962     0.283741 25
     0.114084     0.284900 26
     0.002539     0.287443 27
     0.019894     0.288930 28
     0.133073     0.294887 29
     0.139361     0.297031 30
     0.018998     0.303205 31
     0.048649     0.303205 32
     0.008206     0.306806 33
     0.083760     0.309442 34
     0.017482     0.318859 35
     0.566799     0.382249 36
 
                       Excitation           Energy                Norm of
 Iteration 36         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.382248974         0.0001830             0.2111979
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33569.735                   Wall time [min]:  5528.786
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.405324     0.142661  1
     0.428288     0.161774  2
     0.252069     0.202329  3
     0.020637     0.209767  4
     0.113572     0.215396  5
     0.029736     0.217718  6
     0.080859     0.218895  7
     0.155908     0.223006  8
     0.087891     0.229235  9
     0.139289     0.241293 10
     0.068496     0.247716 11
     0.122699     0.253069 12
     0.036382     0.255734 13
     0.066678     0.256497 14
     0.167208     0.260972 15
     0.029847     0.262282 16
     0.056114     0.266502 17
     0.057127     0.267782 18
     0.016014     0.269422 19
     0.019208     0.272546 20
     0.062283     0.274553 21
     0.057738     0.276897 22
     0.107777     0.279058 23
     0.026252     0.280091 24
     0.049462     0.281876 25
     0.114215     0.284099 26
     0.096466     0.285872 27
     0.006331     0.287492 28
     0.026160     0.289305 29
     0.121083     0.294995 30
     0.150471     0.297537 31
     0.052412     0.303181 32
     0.027917     0.303181 33
     0.031951     0.308068 34
     0.082879     0.309484 35
     0.016901     0.318857 36
     0.566678     0.382280 37
 
                       Excitation           Energy                Norm of
 Iteration 37         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.382279751         0.0000308             0.2112792
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33594.165                   Wall time [min]:  5532.921
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.405516     0.142657  1
     0.426365     0.161662  2
     0.253281     0.202323  3
     0.019351     0.209159  4
     0.011543     0.214967  5
     0.126186     0.215423  6
     0.060925     0.218572  7
     0.163391     0.223184  8
     0.058769     0.225324  9
     0.213268     0.240599 10
     0.124520     0.241298 11
     0.038079     0.249540 12
     0.080979     0.253583 13
     0.078812     0.256224 14
     0.064324     0.258143 15
     0.030420     0.262262 16
     0.081055     0.263678 17
     0.094097     0.267407 18
     0.019537     0.269427 19
     0.011355     0.269534 20
     0.020438     0.273403 21
     0.002031     0.276440 22
     0.014407     0.277275 23
     0.002060     0.280116 24
     0.050619     0.281873 25
     0.050814     0.283866 26
     0.090750     0.283866 27
     0.004460     0.287482 28
     0.015373     0.288381 29
     0.091375     0.292846 30
     0.119842     0.297091 31
     0.160582     0.297468 32
     0.019758     0.303209 33
     0.057581     0.304080 34
     0.031199     0.308057 35
     0.087683     0.311486 36
     0.017508     0.318865 37
     0.566254     0.382228 38
 
                       Excitation           Energy                Norm of
 Iteration 38         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.382227565        -0.0000522             0.2113722
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33618.494                   Wall time [min]:  5537.054
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.405519     0.142657  1
     0.426076     0.161661  2
     0.228367     0.200938  3
     0.085841     0.207332  4
     0.063013     0.213045  5
     0.018703     0.214963  6
     0.138453     0.216563  7
     0.022814     0.223153  8
     0.141953     0.223153  9
     0.057628     0.225891 10
     0.149790     0.241669 11
     0.217299     0.245886 12
     0.079732     0.249942 13
     0.102988     0.253739 14
     0.069253     0.256219 15
     0.117019     0.258746 16
     0.014232     0.262358 17
     0.004573     0.265144 18
     0.085298     0.267422 19
     0.014553     0.269438 20
     0.000768     0.269661 21
     0.001638     0.273697 22
     0.041989     0.277054 23
     0.025934     0.277356 24
     0.010512     0.280172 25
     0.083621     0.281921 26
     0.061964     0.284052 27
     0.068281     0.284052 28
     0.004365     0.287485 29
     0.030728     0.289070 30
     0.105478     0.292974 31
     0.134532     0.297574 32
     0.007358     0.299645 33
     0.036515     0.302840 34
     0.022339     0.306695 35
     0.025021     0.307948 36
     0.062146     0.315045 37
     0.011138     0.318998 38
     0.566417     0.382703 39
 
                       Excitation           Energy                Norm of
 Iteration 39         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.382703181         0.0004756             0.2114138
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33643.305                   Wall time [min]:  5541.494
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.429540     0.141646  1
     0.367969     0.159070  2
     0.269136     0.199571  3
     0.034678     0.205655  4
     0.103092     0.212380  5
     0.026116     0.214118  6
     0.127485     0.216397  7
     0.025339     0.220606  8
     0.136065     0.223117  9
     0.157563     0.223768 10
     0.153219     0.241665 11
     0.205394     0.245822 12
     0.090699     0.249864 13
     0.109393     0.253515 14
     0.061957     0.256153 15
     0.117250     0.258565 16
     0.010199     0.262339 17
     0.005788     0.264621 18
     0.022654     0.265717 19
     0.027314     0.269409 20
     0.014688     0.269627 21
     0.076381     0.270261 22
     0.003738     0.275187 23
     0.001251     0.277356 24
     0.009358     0.280068 25
     0.023591     0.280068 26
     0.081453     0.282052 27
     0.124969     0.284100 28
     0.072126     0.286635 29
     0.053961     0.288050 30
     0.062035     0.289071 31
     0.113262     0.293050 32
     0.159638     0.297839 33
     0.031925     0.300164 34
     0.068960     0.304802 35
     0.051180     0.307361 36
     0.042931     0.307716 37
     0.084122     0.315176 38
     0.029671     0.319443 39
     0.547949     0.385216 40
 
                       Excitation           Energy                Norm of
 Iteration 40         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.385215965         0.0025128             0.2150937
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33667.853                   Wall time [min]:  5545.638
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.429320     0.141629  1
     0.367986     0.159069  2
     0.268073     0.199506  3
     0.016915     0.205276  4
     0.114285     0.212012  5
     0.023417     0.214057  6
     0.126016     0.216367  7
     0.015795     0.220074  8
     0.149932     0.223212  9
     0.159979     0.223625 10
     0.155119     0.241677 11
     0.203327     0.244914 12
     0.109393     0.249761 13
     0.111556     0.253511 14
     0.063287     0.256022 15
     0.117930     0.258564 16
     0.011305     0.262325 17
     0.007580     0.264603 18
     0.015042     0.265689 19
     0.048347     0.267786 20
     0.020677     0.269646 21
     0.069236     0.270230 22
     0.004225     0.275056 23
     0.002814     0.275281 24
     0.000252     0.277356 25
     0.009245     0.280144 26
     0.021269     0.280144 27
     0.088603     0.282085 28
     0.129633     0.284639 29
     0.038877     0.287078 30
     0.058869     0.288120 31
     0.110393     0.292202 32
     0.015304     0.294440 33
     0.164797     0.298430 34
     0.025106     0.300188 35
     0.062498     0.304878 36
     0.043668     0.308015 37
     0.025549     0.308015 38
     0.084825     0.315327 39
     0.034810     0.319728 40
     0.547896     0.385210 41
 
                       Excitation           Energy                Norm of
 Iteration 41         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.385210149        -0.0000058             0.2150965
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33692.389                   Wall time [min]:  5549.790
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.426996     0.141361  1
     0.369755     0.159041  2
     0.258454     0.199323  3
     0.044628     0.204764  4
     0.110840     0.210306  5
     0.030485     0.214015  6
     0.129711     0.216344  7
     0.004966     0.220064  8
     0.112803     0.222300  9
     0.155848     0.223736 10
     0.154793     0.241677 11
     0.189892     0.244688 12
     0.130260     0.248994 13
     0.110001     0.253480 14
     0.071297     0.255911 15
     0.102943     0.258148 16
     0.017335     0.261776 17
     0.001108     0.264523 18
     0.002165     0.265589 19
     0.068896     0.267309 20
     0.019140     0.268754 21
     0.050294     0.269802 22
     0.036983     0.273761 23
     0.006929     0.275073 24
     0.045539     0.276740 25
     0.034301     0.277430 26
     0.021664     0.280039 27
     0.001508     0.280730 28
     0.086557     0.284711 29
     0.105860     0.284711 30
     0.038440     0.287867 31
     0.029457     0.290056 32
     0.109230     0.292203 33
     0.016335     0.294454 34
     0.164757     0.298492 35
     0.024871     0.300189 36
     0.062695     0.304866 37
     0.069349     0.308055 38
     0.063271     0.308716 39
     0.095599     0.315705 40
     0.051425     0.319890 41
     0.544706     0.385520 42
 
                       Excitation           Energy                Norm of
 Iteration 42         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.385520197         0.0003100             0.2163622
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33716.881                   Wall time [min]:  5553.990
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.427631     0.141365  1
     0.373794     0.158685  2
     0.234473     0.197242  3
     0.008527     0.204453  4
     0.143143     0.209390  5
     0.035862     0.213971  6
     0.109183     0.215744  7
     0.000469     0.220009  8
     0.076357     0.221959  9
     0.179426     0.223440 10
     0.215600     0.236137 11
     0.059962     0.243043 12
     0.137763     0.248989 13
     0.100943     0.253369 14
     0.075808     0.255941 15
     0.052162     0.257707 16
     0.019932     0.261789 17
     0.079599     0.263400 18
     0.024160     0.264869 19
     0.011935     0.266568 20
     0.097897     0.267974 21
     0.082961     0.269099 22
     0.019185     0.270330 23
     0.048977     0.274149 24
     0.012247     0.276623 25
     0.003626     0.277334 26
     0.065157     0.277334 27
     0.035428     0.280391 28
     0.015780     0.280736 29
     0.123027     0.284878 30
     0.109939     0.284878 31
     0.057734     0.287931 32
     0.017107     0.290140 33
     0.133527     0.292287 34
     0.007021     0.294516 35
     0.165260     0.298490 36
     0.046065     0.300767 37
     0.072976     0.304846 38
     0.025467     0.307691 39
     0.000924     0.310805 40
     0.058700     0.317640 41
     0.054411     0.320160 42
     0.543472     0.386606 43
 
                       Excitation           Energy                Norm of
 Iteration 43         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.386605974         0.0010858             0.2182490
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33741.386                   Wall time [min]:  5558.132
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.429908     0.141291  1
     0.369136     0.158423  2
     0.232983     0.197211  3
     0.035455     0.202656  4
     0.134568     0.209323  5
     0.020261     0.213880  6
     0.113964     0.215732  7
     0.032782     0.219805  8
     0.076281     0.221959  9
     0.201231     0.223229 10
     0.162411     0.229105 11
     0.098827     0.239664 12
     0.135313     0.248979 13
     0.133557     0.253157 14
     0.057626     0.255877 15
     0.114814     0.257393 16
     0.120709     0.259304 17
     0.079315     0.261974 18
     0.009497     0.264583 19
     0.000143     0.265560 20
     0.095473     0.267637 21
     0.010350     0.268525 22
     0.038864     0.270195 23
     0.020664     0.273302 24
     0.044665     0.275592 25
     0.047376     0.276678 26
     0.018867     0.277597 27
     0.094578     0.279160 28
     0.015690     0.280744 29
     0.098736     0.281783 30
     0.063679     0.285350 31
     0.042096     0.287345 32
     0.078750     0.289413 33
     0.009713     0.291566 34
     0.200107     0.293698 35
     0.063253     0.294648 36
     0.144834     0.298790 37
     0.050908     0.301310 38
     0.063061     0.305138 39
     0.023747     0.307646 40
     0.017826     0.311541 41
     0.044788     0.318231 42
     0.052928     0.320285 43
     0.543414     0.386613 44
 
                       Excitation           Energy                Norm of
 Iteration 44         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.386612877         0.0000069             0.2182926
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33765.964                   Wall time [min]:  5562.249
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.433111     0.141205  1
     0.364724     0.158137  2
     0.233256     0.196902  3
     0.050813     0.202229  4
     0.136078     0.209289  5
     0.018651     0.213867  6
     0.115791     0.215700  7
     0.032596     0.219596  8
     0.065483     0.221789  9
     0.200746     0.223218 10
     0.139118     0.228436 11
     0.121404     0.239310 12
     0.118115     0.244455 13
     0.040512     0.249898 14
     0.004189     0.255576 15
     0.068621     0.256721 16
     0.166959     0.257553 17
     0.006470     0.259977 18
     0.037631     0.263789 19
     0.002963     0.264673 20
     0.001963     0.265723 21
     0.097821     0.267695 22
     0.040400     0.269311 23
     0.015484     0.272241 24
     0.021636     0.273304 25
     0.015456     0.275681 26
     0.009723     0.277402 27
     0.027723     0.278267 28
     0.018153     0.280721 29
     0.027575     0.281396 30
     0.132160     0.284446 31
     0.059023     0.287035 32
     0.066414     0.287726 33
     0.030111     0.291373 34
     0.151322     0.292548 35
     0.013932     0.294598 36
     0.087426     0.295737 37
     0.149785     0.299045 38
     0.035472     0.302251 39
     0.070187     0.305140 40
     0.019657     0.307720 41
     0.016070     0.311566 42
     0.034261     0.318666 43
     0.049703     0.320463 44
     0.542629     0.387445 45
 
                       Excitation           Energy                Norm of
 Iteration 45         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.387445385         0.0008325             0.2194661
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33790.599                   Wall time [min]:  5566.382
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.446347     0.141077  1
     0.357790     0.155852  2
     0.234360     0.196744  3
     0.017895     0.200210  4
     0.126345     0.208885  5
     0.018720     0.213750  6
     0.098342     0.215406  7
     0.040191     0.219483  8
     0.052936     0.221427  9
     0.206360     0.223255 10
     0.080678     0.225545 11
     0.091145     0.239193 12
     0.146964     0.243686 13
     0.028760     0.249595 14
     0.108860     0.254033 15
     0.095759     0.256167 16
     0.027895     0.257049 17
     0.036611     0.259935 18
     0.038723     0.262897 19
     0.008971     0.264629 20
     0.040145     0.265376 21
     0.015518     0.265702 22
     0.086900     0.268917 23
     0.082136     0.271141 24
     0.030975     0.273184 25
     0.015062     0.275457 26
     0.029303     0.277140 27
     0.033649     0.277140 28
     0.027637     0.278269 29
     0.011160     0.280786 30
     0.027685     0.281392 31
     0.081851     0.285793 32
     0.082382     0.287128 33
     0.201104     0.289324 34
     0.003094     0.291400 35
     0.203849     0.292594 36
     0.003532     0.294630 37
     0.045602     0.296865 38
     0.111680     0.299873 39
     0.040904     0.302886 40
     0.071529     0.305127 41
     0.020091     0.307723 42
     0.024700     0.311619 43
     0.028800     0.318709 44
     0.057128     0.320433 45
     0.540388     0.387542 46
 
                       Excitation           Energy                Norm of
 Iteration 46         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.387541859         0.0000965             0.2194929
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33815.161                   Wall time [min]:  5570.538
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.444839     0.141047  1
     0.356251     0.155853  2
     0.243450     0.196385  3
     0.026559     0.200167  4
     0.127298     0.208790  5
     0.017977     0.213750  6
     0.092224     0.215292  7
     0.010101     0.219279  8
     0.001035     0.221878  9
     0.166664     0.221878 10
     0.088642     0.225508 11
     0.117130     0.237668 12
     0.146761     0.243277 13
     0.015723     0.247787 14
     0.012944     0.250473 15
     0.099675     0.256243 16
     0.043646     0.256626 17
     0.076291     0.259790 18
     0.048821     0.262890 19
     0.099991     0.263926 20
     0.016061     0.264622 21
     0.002668     0.265633 22
     0.101685     0.268116 23
     0.073479     0.270959 24
     0.002156     0.273132 25
     0.030630     0.273132 26
     0.009806     0.275484 27
     0.014085     0.277522 28
     0.044585     0.278192 29
     0.001150     0.280265 30
     0.007447     0.281096 31
     0.058969     0.281927 32
     0.209792     0.285981 33
     0.098513     0.288589 34
     0.073273     0.289773 35
     0.126546     0.291984 36
     0.083997     0.294279 37
     0.071638     0.296743 38
     0.108270     0.298281 39
     0.074979     0.300343 40
     0.040795     0.302884 41
     0.065297     0.305758 42
     0.018680     0.307710 43
     0.024175     0.311623 44
     0.013412     0.318799 45
     0.048344     0.321618 46
     0.541826     0.388169 47
 
                       Excitation           Energy                Norm of
 Iteration 47         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.388169151         0.0006273             0.2192084
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33839.552                   Wall time [min]:  5574.666
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.447046     0.141040  1
     0.353024     0.155030  2
     0.243767     0.196383  3
     0.024988     0.199770  4
     0.125146     0.208670  5
     0.019718     0.213571  6
     0.084544     0.215176  7
     0.009120     0.219252  8
     0.107727     0.221709  9
     0.094788     0.221709 10
     0.077892     0.225477 11
     0.185813     0.236579 12
     0.004766     0.238413 13
     0.107784     0.247243 14
     0.039594     0.248040 15
     0.084916     0.254335 16
     0.048373     0.256597 17
     0.028321     0.259127 18
     0.083920     0.261452 19
     0.100236     0.263683 20
     0.021485     0.264601 21
     0.001737     0.265629 22
     0.009996     0.266618 23
     0.161716     0.270028 24
     0.074058     0.272722 25
     0.004482     0.273192 26
     0.034674     0.273192 27
     0.027704     0.275630 28
     0.016789     0.277433 29
     0.057762     0.278438 30
     0.018129     0.280697 31
     0.016424     0.281205 32
     0.197083     0.286018 33
     0.067046     0.288031 34
     0.090730     0.289745 35
     0.093115     0.291726 36
     0.124048     0.294167 37
     0.141138     0.296369 38
     0.137729     0.296705 39
     0.078080     0.300332 40
     0.036744     0.302762 41
     0.054612     0.305445 42
     0.017435     0.307712 43
     0.017227     0.311451 44
     0.043888     0.316561 45
     0.026732     0.321360 46
     0.026013     0.321360 47
     0.538768     0.388584 48
 
                       Excitation           Energy                Norm of
 Iteration 48         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.388583749         0.0004146             0.2189405
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33865.044                   Wall time [min]:  5579.518
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.483219     0.140334  1
     0.276235     0.150974  2
     0.230122     0.196323  3
     0.046000     0.198048  4
     0.133612     0.208638  5
     0.022093     0.213440  6
     0.080630     0.215063  7
     0.001066     0.219053  8
     0.003826     0.221254  9
     0.134905     0.221254 10
     0.071430     0.223015 11
     0.051171     0.231741 12
     0.155059     0.238498 13
     0.232117     0.239176 14
     0.069411     0.247923 15
     0.159669     0.249666 16
     0.067313     0.254401 17
     0.063808     0.256706 18
     0.036147     0.260692 19
     0.124835     0.262815 20
     0.123594     0.263711 21
     0.035666     0.264890 22
     0.091296     0.266222 23
     0.012852     0.266622 24
     0.077861     0.271537 25
     0.073262     0.272792 26
     0.031519     0.273225 27
     0.027212     0.275652 28
     0.024254     0.275652 29
     0.062304     0.278354 30
     0.016052     0.278354 31
     0.002045     0.280873 32
     0.001201     0.281817 33
     0.211574     0.286042 34
     0.104888     0.287985 35
     0.023516     0.290571 36
     0.078707     0.292063 37
     0.132508     0.294316 38
     0.145212     0.296399 39
     0.081400     0.297455 40
     0.073800     0.300444 41
     0.038575     0.302952 42
     0.078954     0.306902 43
     0.011802     0.307687 44
     0.035331     0.311754 45
     0.002379     0.318213 46
     0.003827     0.322812 47
     0.005688     0.322812 48
     0.535984     0.389818 49
 
                       Excitation           Energy                Norm of
 Iteration 49         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.389818357         0.0012346             0.2182388
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33889.546                   Wall time [min]:  5583.644
 
 Calculate sigma vector for root 13
 
 Overlap with the target guess and the eigenvalue:
     0.502474     0.139336  1
     0.215313     0.149612  2
     0.209373     0.196138  3
     0.085829     0.197894  4
     0.155191     0.207982  5
     0.022646     0.213391  6
     0.079632     0.215053  7
     0.001532     0.218988  8
     0.000518     0.221182  9
     0.133959     0.221182 10
     0.066072     0.223015 11
     0.019672     0.228844 12
     0.090914     0.234264 13
     0.233973     0.239350 14
     0.000642     0.240907 15
     0.018965     0.248355 16
     0.146005     0.251812 17
     0.061520     0.256580 18
     0.000752     0.256580 19
     0.021102     0.260650 20
     0.147620     0.263640 21
     0.005703     0.264392 22
     0.101999     0.265948 23
     0.109420     0.266103 24
     0.106620     0.270897 25
     0.004952     0.271528 26
     0.014137     0.273100 27
     0.029954     0.275573 28
     0.023015     0.275573 29
     0.058906     0.278256 30
     0.022216     0.278256 31
     0.030184     0.280616 32
     0.036222     0.281331 33
     0.227720     0.285253 34
     0.096208     0.287994 35
     0.047375     0.287994 36
     0.055254     0.291884 37
     0.074722     0.292092 38
     0.175051     0.295573 39
     0.044470     0.296700 40
     0.076322     0.298116 41
     0.082263     0.300470 42
     0.067525     0.306728 43
     0.066408     0.307252 44
     0.038234     0.308794 45
     0.026865     0.311788 46
     0.011793     0.318514 47
     0.008743     0.323347 48
     0.012034     0.323347 49
     0.531493     0.390813 50
 
                       Excitation           Energy                Norm of
 Iteration 50         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 13           0.390812877         0.0009945             0.2191324
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 33914.189                   Wall time [min]:  5587.913
 
 ERROR : Convergence not achieved in                     50  iterations!
 
 The micro iteration of pre-optimization has converged in 50 steps.
 
 
 ============================================================================
 
 The macro iteration of pre-optimization has converged in 50 steps!
 
 Starting DF-LR-CC2 iteration for root 13
 
 Iteration   1
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.919451363        -0.0447542             0.2404037
 ============================================================================
 CPU time [min]: 33938.674                   Wall time [min]:  5592.126
 
 Iteration   2
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.003922669        -0.0844713             0.1586831
 ============================================================================
 CPU time [min]: 33962.860                   Wall time [min]:  5596.270
 
 Iteration   3
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.017564008        -0.0136413             0.1375368
 ============================================================================
 CPU time [min]: 33986.814                   Wall time [min]:  5600.358
 
 Iteration   4
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.085113721        -0.0675497             0.1355120
 ============================================================================
 CPU time [min]: 34010.892                   Wall time [min]:  5604.463
 
 Iteration   5
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.113771895        -0.0286582             0.1323923
 ============================================================================
 CPU time [min]: 34034.954                   Wall time [min]:  5608.552
 
 Iteration   6
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.117166511        -0.0033946             0.1366029
 ============================================================================
 CPU time [min]: 34059.548                   Wall time [min]:  5613.292
 
 Iteration   7
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.085280573         0.0318859             0.0988434
 ============================================================================
 CPU time [min]: 34083.527                   Wall time [min]:  5617.390
 
 Iteration   8
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.085415403        -0.0001348             0.0952335
 ============================================================================
 CPU time [min]: 34107.397                   Wall time [min]:  5621.501
 
 Iteration   9
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.061682837         0.0237326             0.0961068
 ============================================================================
 CPU time [min]: 34131.384                   Wall time [min]:  5625.621
 
 Iteration  10
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.060953857         0.0007290             0.1022009
 ============================================================================
 CPU time [min]: 34155.395                   Wall time [min]:  5629.768
 
 Iteration  11
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.080828157        -0.0198743             0.1017718
 ============================================================================
 CPU time [min]: 34179.532                   Wall time [min]:  5633.909
 
 Iteration  12
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.153617505        -0.0727893             0.0845973
 ============================================================================
 CPU time [min]: 34203.506                   Wall time [min]:  5638.026
 
 Iteration  13
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.134314191         0.0193033             0.0763768
 ============================================================================
 CPU time [min]: 34227.413                   Wall time [min]:  5642.121
 
 Iteration  14
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.138710686        -0.0043965             0.0766423
 ============================================================================
 CPU time [min]: 34251.656                   Wall time [min]:  5646.509
 
 Iteration  15
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.125846410         0.0128643             0.0805386
 ============================================================================
 CPU time [min]: 34275.973                   Wall time [min]:  5650.832
 
 Iteration  16
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.118243867         0.0076025             0.0643398
 ============================================================================
 CPU time [min]: 34299.917                   Wall time [min]:  5654.916
 
 
 Final result in atomic units for root 13:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total LR-CC2 energy:           -7714.118243867251
 CC2 excitation energy:             0.147266168610
 Spin multiplicity:                 1
 
 ============================================================================
 
 Oscillator strength is not implemented for CC2 method!
 Retrieve a J_ai^Q fitted MO integral list...
 Retrieve a J_ij^Q fitted MO integral list in upper triangle form...
 Retrieve a J_ab^Q fitted MO integral list in upper triangle form...
 Unpack the upper triangle lists
 
 Starting DF-CC2 iteration for root 14
 
 Iteration   1
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.220447371        -6.5289924             0.3748079
 ============================================================================
 CPU time [min]: 34312.253                   Wall time [min]:  5657.022
 
 Iteration   2
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.505368435        -0.2849211             0.2319464
 ============================================================================
 CPU time [min]: 34324.320                   Wall time [min]:  5659.091
 
 Iteration   3
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.877847208        -0.3724788             0.1443406
 ============================================================================
 CPU time [min]: 34336.393                   Wall time [min]:  5661.138
 
 Iteration   4
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.162858913        -0.2850117             0.0708090
 ============================================================================
 CPU time [min]: 34348.363                   Wall time [min]:  5663.169
 
 Iteration   5
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.153377665         0.0094812             0.0486761
 ============================================================================
 CPU time [min]: 34360.277                   Wall time [min]:  5665.220
 
 Iteration   6
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.248392427        -0.0950148             0.0310291
 ============================================================================
 CPU time [min]: 34372.578                   Wall time [min]:  5667.527
 
 Iteration   7
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.196123033         0.0522694             0.0310797
 ============================================================================
 CPU time [min]: 34384.552                   Wall time [min]:  5669.563
 
 Iteration   8
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.223878085        -0.0277551             0.0214622
 ============================================================================
 CPU time [min]: 34396.514                   Wall time [min]:  5671.586
 
 Iteration   9
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.238135865        -0.0142578             0.0161723
 ============================================================================
 CPU time [min]: 34408.700                   Wall time [min]:  5673.755
 
 Iteration  10
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.245633993        -0.0074981             0.0135208
 ============================================================================
 CPU time [min]: 34421.128                   Wall time [min]:  5676.178
 
 Iteration  11
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.251598218        -0.0059642             0.0104217
 ============================================================================
 CPU time [min]: 34433.224                   Wall time [min]:  5678.239
 
 Iteration  12
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.258995849        -0.0073976             0.0065309
 ============================================================================
 CPU time [min]: 34445.108                   Wall time [min]:  5680.238
 
 Iteration  13
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.263851393        -0.0048555             0.0031875
 ============================================================================
 CPU time [min]: 34457.229                   Wall time [min]:  5682.253
 
 Iteration  14
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265772540        -0.0019211             0.0016000
 ============================================================================
 CPU time [min]: 34469.209                   Wall time [min]:  5684.294
 
 Iteration  15
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266251715        -0.0004792             0.0010786
 ============================================================================
 CPU time [min]: 34481.380                   Wall time [min]:  5686.573
 
 Iteration  16
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266151129         0.0001006             0.0007365
 ============================================================================
 CPU time [min]: 34493.489                   Wall time [min]:  5688.723
 
 Iteration  17
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266263080        -0.0001120             0.0005477
 ============================================================================
 CPU time [min]: 34506.128                   Wall time [min]:  5691.401
 
 Iteration  18
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266209704         0.0000534             0.0004389
 ============================================================================
 CPU time [min]: 34518.211                   Wall time [min]:  5693.473
 
 Iteration  19
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266288995        -0.0000793             0.0003904
 ============================================================================
 CPU time [min]: 34530.190                   Wall time [min]:  5695.494
 
 Iteration  20
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266309306        -0.0000203             0.0003662
 ============================================================================
 CPU time [min]: 34542.255                   Wall time [min]:  5697.515
 
 Iteration  21
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266333930        -0.0000246             0.0002966
 ============================================================================
 CPU time [min]: 34554.299                   Wall time [min]:  5699.552
 
 Iteration  22
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266311795         0.0000221             0.0002290
 ============================================================================
 CPU time [min]: 34566.351                   Wall time [min]:  5701.595
 
 Iteration  23
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266312125        -0.0000003             0.0001545
 ============================================================================
 CPU time [min]: 34578.752                   Wall time [min]:  5704.044
 
 Iteration  24
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266301439         0.0000107             0.0001247
 ============================================================================
 CPU time [min]: 34591.455                   Wall time [min]:  5706.663
 
 Iteration  25
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266302002        -0.0000006             0.0001024
 ============================================================================
 CPU time [min]: 34603.556                   Wall time [min]:  5708.762
 
 Iteration  26
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266294254         0.0000077             0.0000772
 ============================================================================
 CPU time [min]: 34615.593                   Wall time [min]:  5710.802
 
 Iteration  27
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266291107         0.0000031             0.0000572
 ============================================================================
 CPU time [min]: 34627.524                   Wall time [min]:  5712.857
 
 Iteration  28
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266287092         0.0000040             0.0000399
 ============================================================================
 CPU time [min]: 34640.186                   Wall time [min]:  5715.541
 
 Iteration  29
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266294349        -0.0000073             0.0000239
 ============================================================================
 CPU time [min]: 34652.731                   Wall time [min]:  5718.201
 
 Iteration  30
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266300627        -0.0000063             0.0000141
 ============================================================================
 CPU time [min]: 34664.702                   Wall time [min]:  5720.237
 
 Iteration  31
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266303228        -0.0000026             0.0000091
 ============================================================================
 CPU time [min]: 34676.560                   Wall time [min]:  5722.266
 
 Iteration  32
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266304327        -0.0000011             0.0000069
 ============================================================================
 CPU time [min]: 34688.619                   Wall time [min]:  5724.326
 
 Iteration  33
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266305314        -0.0000010             0.0000060
 ============================================================================
 CPU time [min]: 34700.657                   Wall time [min]:  5726.335
 
 Iteration  34
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266305523        -0.0000002             0.0000053
 ============================================================================
 CPU time [min]: 34712.640                   Wall time [min]:  5728.371
 
 Iteration  35
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266304475         0.0000010             0.0000045
 ============================================================================
 CPU time [min]: 34724.702                   Wall time [min]:  5730.430
 
 Iteration  36
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266302819         0.0000017             0.0000037
 ============================================================================
 CPU time [min]: 34736.695                   Wall time [min]:  5732.470
 
 Iteration  37
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266302382         0.0000004             0.0000033
 ============================================================================
 CPU time [min]: 34748.641                   Wall time [min]:  5734.540
 
 Iteration  38
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266302588        -0.0000002             0.0000027
 ============================================================================
 CPU time [min]: 34760.583                   Wall time [min]:  5736.582
 
 Iteration  39
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266303205        -0.0000006             0.0000019
 ============================================================================
 CPU time [min]: 34772.556                   Wall time [min]:  5738.632
 
 Iteration  40
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266303700        -0.0000005             0.0000014
 ============================================================================
 CPU time [min]: 34784.669                   Wall time [min]:  5740.808
 
 Iteration  41
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266303895        -0.0000002             0.0000010
 ============================================================================
 CPU time [min]: 34797.344                   Wall time [min]:  5743.521
 
 Iteration  42
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266303993        -0.0000001             0.0000007
 ============================================================================
 CPU time [min]: 34809.279                   Wall time [min]:  5745.566
 
 The CC2 iteration has converged in 42 steps.
 
 Final result in atomic units for root 14:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total MP2 energy:              -7713.220447370821
 MP2 correlation energy:           -6.528992443991
 Total CC2 energy:              -7714.266303992766
 CC2 correlation energy:           -7.574849065936
 
 ============================================================================
 
 Calculate intermediates and store those on disk
 for excited state calculations...
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 ============================================================================
 
 Projection
 
 Overlap of the k-th CIS EV with the previous second order method EVs:
 -0.002253    1
 -0.006483    2
  0.066955    3
 -0.009108    4
 -0.041935    5
  0.008781    6
  0.003878    7
 -0.051397    8
  0.148656    9
 -0.038506   10
 -0.139891   11
 -0.363718   12
 -0.103266   13
 
 Second order method overlap matrix:
   1.0000000  -0.0390694  -0.0002319  -0.0069252  -0.0144578   0.0250626   0.0080949   0.0032420   0.0018413   0.0001879   0.0492100   0.0072753   0.0107491
  -0.0390694   1.0000000   0.0040512   0.0040154   0.0053004   0.0445719  -0.0033417   0.0078101  -0.0100023   0.0000360  -0.0163927  -0.0005821  -0.0025471
  -0.0002319   0.0040512   1.0000000   0.0046876   0.0211970   0.0171967   0.1017540  -0.0843365   0.0321121  -0.1243661   0.0290000  -0.1159331  -0.0252605
  -0.0069252   0.0040154   0.0046876   1.0000000   0.5090275   0.2416813  -0.0140304  -0.4152321   0.0556351  -0.2103349   0.1679201   0.0689753  -0.5987012
  -0.0144578   0.0053004   0.0211970   0.5090275   1.0000000   0.2905122  -0.1039775  -0.6544305  -0.0439521  -0.3442118   0.1876656   0.1445630  -0.6566403
   0.0250626   0.0445719   0.0171967   0.2416813   0.2905122   1.0000000   0.0285315  -0.2046565   0.0381960  -0.1426806   0.0937995  -0.0166437  -0.3157763
   0.0080949  -0.0033417   0.1017540  -0.0140304  -0.1039775   0.0285315   1.0000000   0.1238315   0.1982407  -0.1604446  -0.0945952  -0.0506304  -0.1104803
   0.0032420   0.0078101  -0.0843365  -0.4152321  -0.6544305  -0.2046565   0.1238315   1.0000000   0.0299060   0.0914250  -0.1213906   0.0516399   0.6201421
   0.0018413  -0.0100023   0.0321121   0.0556351  -0.0439521   0.0381960   0.1982407   0.0299060   1.0000000  -0.1271811  -0.0761412  -0.3530328  -0.0502802
   0.0001879   0.0000360  -0.1243661  -0.2103349  -0.3442118  -0.1426806  -0.1604446   0.0914250  -0.1271811   1.0000000   0.0246324   0.1109272   0.0461157
   0.0492100  -0.0163927   0.0290000   0.1679201   0.1876656   0.0937995  -0.0945952  -0.1213906  -0.0761412   0.0246324   1.0000000   0.3500153  -0.1431255
   0.0072753  -0.0005821  -0.1159331   0.0689753   0.1445630  -0.0166437  -0.0506304   0.0516399  -0.3530328   0.1109272   0.3500153   1.0000000  -0.0192852
   0.0107491  -0.0025471  -0.0252605  -0.5987012  -0.6566403  -0.3157763  -0.1104803   0.6201421  -0.0502802   0.0461157  -0.1431255  -0.0192852   1.0000000
 
 Calculate pre-optimized initial guesses for cc2 calculations
 Incore algorithm
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.270761  1
 
 Threshold for this macro iteration:   0.1246965384
 
                       Excitation           Energy                Norm of
 Iteration  1         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.270761313         0.1246965             0.1350945
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 34845.505                   Wall time [min]:  5752.229
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.568768     0.162397  1
     0.783548     0.330183  2
 
                       Excitation           Energy                Norm of
 Iteration  2         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.330183133         0.0594218             0.1837535
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 34869.510                   Wall time [min]:  5756.541
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.570298     0.162328  1
     0.171754     0.238058  2
     0.750455     0.338710  3
 
                       Excitation           Energy                Norm of
 Iteration  3         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.338709501         0.0085264             0.1808437
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 34893.376                   Wall time [min]:  5760.650
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.566294     0.161923  1
     0.180764     0.237018  2
     0.057044     0.284624  3
     0.750191     0.338793  4
 
                       Excitation           Energy                Norm of
 Iteration  4         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.338793002         0.0000835             0.1809331
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 34917.610                   Wall time [min]:  5765.141
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.534965     0.160344  1
     0.205809     0.170510  2
     0.192762     0.242072  3
     0.067075     0.284989  4
     0.747073     0.339085  5
 
                       Excitation           Energy                Norm of
 Iteration  5         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.339084550         0.0002915             0.1806320
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 34941.534                   Wall time [min]:  5769.216
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.474536     0.160303  1
     0.296354     0.163321  2
     0.099512     0.192905  3
     0.056966     0.256479  4
     0.070160     0.285002  5
     0.743532     0.345611  6
 
                       Excitation           Energy                Norm of
 Iteration  6         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.345611011         0.0065265             0.1810033
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 34965.317                   Wall time [min]:  5773.264
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.470666     0.160292  1
     0.297380     0.163299  2
     0.098560     0.192477  3
     0.016838     0.224496  4
     0.058505     0.256815  5
     0.072028     0.285162  6
     0.742571     0.345759  7
 
                       Excitation           Energy                Norm of
 Iteration  7         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.345759401         0.0001484             0.1811362
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 34989.318                   Wall time [min]:  5777.403
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.484618     0.160169  1
     0.279047     0.163197  2
     0.095500     0.192231  3
     0.005523     0.206475  4
     0.048297     0.252442  5
     0.012245     0.276674  6
     0.079039     0.288587  7
     0.743063     0.345780  8
 
                       Excitation           Energy                Norm of
 Iteration  8         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.345779612         0.0000202             0.1811056
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35013.648                   Wall time [min]:  5781.930
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.520372     0.159699  1
     0.221214     0.162955  2
     0.066622     0.189388  3
     0.005466     0.206475  4
     0.021349     0.247828  5
     0.052892     0.270472  6
     0.034249     0.277916  7
     0.078032     0.291392  8
     0.743758     0.345956  9
 
                       Excitation           Energy                Norm of
 Iteration  9         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.345956167         0.0001766             0.1807845
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35038.214                   Wall time [min]:  5786.649
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.538219     0.159409  1
     0.183138     0.162809  2
     0.051291     0.187741  3
     0.013742     0.205032  4
     0.017941     0.228137  5
     0.015627     0.248136  6
     0.050772     0.270507  7
     0.037348     0.278006  8
     0.075486     0.291425  9
     0.743235     0.346872 10
 
                       Excitation           Energy                Norm of
 Iteration 10         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.346871849         0.0009157             0.1810553
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35062.184                   Wall time [min]:  5790.708
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.541013     0.159359  1
     0.177437     0.162788  2
     0.042374     0.187313  3
     0.024844     0.188658  4
     0.012682     0.207215  5
     0.031295     0.243385  6
     0.007541     0.258179  7
     0.080043     0.275701  8
     0.027301     0.277998  9
     0.078148     0.291439 10
     0.740382     0.347647 11
 
                       Excitation           Energy                Norm of
 Iteration 11         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.347646966         0.0007751             0.1812222
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35086.187                   Wall time [min]:  5794.790
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.543549     0.159301  1
     0.173240     0.162776  2
     0.043470     0.187126  3
     0.019618     0.188546  4
     0.008750     0.206375  5
     0.017199     0.229024  6
     0.027353     0.243921  7
     0.020976     0.265712  8
     0.038115     0.278019  9
     0.096649     0.289289 10
     0.105816     0.291600 11
     0.737307     0.348224 12
 
                       Excitation           Energy                Norm of
 Iteration 12         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.348224254         0.0005773             0.1809099
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35110.198                   Wall time [min]:  5798.871
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.537489     0.159327  1
     0.172854     0.162767  2
     0.043366     0.187101  3
     0.018049     0.188526  4
     0.011767     0.206159  5
     0.011726     0.228623  6
     0.000184     0.240336  7
     0.042576     0.251329  8
     0.055558     0.276553  9
     0.065950     0.287536 10
     0.074681     0.291429 11
     0.228842     0.301611 12
     0.693894     0.352933 13
 
                       Excitation           Energy                Norm of
 Iteration 13         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.352933121         0.0047089             0.1830537
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35134.205                   Wall time [min]:  5802.954
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.545824     0.158960  1
     0.160234     0.162736  2
     0.043980     0.187099  3
     0.017287     0.188526  4
     0.014165     0.206133  5
     0.013210     0.228614  6
     0.033597     0.236211  7
     0.005434     0.240471  8
     0.043091     0.251366  9
     0.020935     0.286618 10
     0.012848     0.291144 11
     0.206754     0.295111 12
     0.220671     0.301911 13
     0.692552     0.353244 14
 
                       Excitation           Energy                Norm of
 Iteration 14         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.353243930         0.0003108             0.1834092
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35158.090                   Wall time [min]:  5806.996
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.566249     0.157769  1
     0.092066     0.162521  2
     0.021283     0.186895  3
     0.002939     0.188463  4
     0.023980     0.206046  5
     0.016637     0.228604  6
     0.051513     0.236322  7
     0.019921     0.240394  8
     0.091734     0.246382  9
     0.097602     0.252908 10
     0.054273     0.287303 11
     0.126362     0.291856 12
     0.133882     0.297676 13
     0.228957     0.302417 14
     0.694533     0.353142 15
 
                       Excitation           Energy                Norm of
 Iteration 15         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.353142125        -0.0001018             0.1845382
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35182.663                   Wall time [min]:  5811.659
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.566498     0.157777  1
     0.093481     0.162498  2
     0.021108     0.186885  3
     0.002465     0.188441  4
     0.024779     0.205907  5
     0.015821     0.228509  6
     0.050792     0.236297  7
     0.018938     0.240385  8
     0.090761     0.246374  9
     0.099920     0.252883 10
     0.032888     0.262313 11
     0.052792     0.287328 12
     0.126374     0.291853 13
     0.132002     0.297695 14
     0.238744     0.302788 15
     0.691354     0.353667 16
 
                       Excitation           Energy                Norm of
 Iteration 16         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.353666632         0.0005245             0.1846841
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35206.656                   Wall time [min]:  5815.751
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.570315     0.157524  1
     0.073208     0.162385  2
     0.018260     0.186875  3
     0.002958     0.188389  4
     0.035768     0.205371  5
     0.006771     0.228115  6
     0.050042     0.236288  7
     0.018994     0.240385  8
     0.098190     0.246315  9
     0.065161     0.252387 10
     0.109141     0.257270 11
     0.042086     0.266399 12
     0.040315     0.288056 13
     0.126403     0.291847 14
     0.128443     0.297695 15
     0.267139     0.303947 16
     0.675448     0.355453 17
 
                       Excitation           Energy                Norm of
 Iteration 17         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.355453145         0.0017865             0.1861935
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35230.801                   Wall time [min]:  5820.008
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.558047     0.157219  1
     0.116259     0.162038  2
     0.015719     0.186806  3
     0.000744     0.188376  4
     0.026375     0.204746  5
     0.005661     0.228110  6
     0.067180     0.235378  7
     0.025252     0.240138  8
     0.100361     0.246093  9
     0.056104     0.251794 10
     0.118057     0.256441 11
     0.007093     0.260340 12
     0.045481     0.266509 13
     0.042672     0.289061 14
     0.125521     0.291851 15
     0.124154     0.297701 16
     0.287843     0.305146 17
     0.665999     0.356521 18
 
                       Excitation           Energy                Norm of
 Iteration 18         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.356520699         0.0010676             0.1875462
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35254.624                   Wall time [min]:  5824.090
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.543086     0.157092  1
     0.156408     0.161148  2
     0.015960     0.186690  3
     0.001366     0.188331  4
     0.025022     0.204553  5
     0.007498     0.228069  6
     0.019880     0.235190  7
     0.036081     0.235883  8
     0.026404     0.243845  9
     0.137358     0.246793 10
     0.078825     0.251882 11
     0.047419     0.259692 12
     0.052920     0.261717 13
     0.051456     0.266693 14
     0.041169     0.289657 15
     0.127500     0.291868 16
     0.124687     0.297708 17
     0.287501     0.305179 18
     0.666194     0.356545 19
 
                       Excitation           Energy                Norm of
 Iteration 19         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.356545167         0.0000245             0.1875662
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35278.720                   Wall time [min]:  5828.151
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.551899     0.157039  1
     0.132356     0.160654  2
     0.014566     0.186672  3
     0.000894     0.188326  4
     0.024097     0.204487  5
     0.006993     0.228061  6
     0.009658     0.229236  7
     0.064249     0.235874  8
     0.075180     0.243993  9
     0.138178     0.246316 10
     0.069523     0.251779 11
     0.006454     0.259142 12
     0.065771     0.260848 13
     0.057334     0.266836 14
     0.045063     0.267111 15
     0.074044     0.290407 16
     0.117151     0.291918 17
     0.110108     0.297725 18
     0.288045     0.306295 19
     0.666009     0.356546 20
 
                       Excitation           Energy                Norm of
 Iteration 20         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.356545952         0.0000008             0.1875771
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35302.647                   Wall time [min]:  5832.241
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.541053     0.156931  1
     0.154265     0.160426  2
     0.014142     0.186659  3
     0.001525     0.188307  4
     0.025187     0.204318  5
     0.007258     0.228027  6
     0.004021     0.228510  7
     0.070469     0.235130  8
     0.067555     0.242885  9
     0.127626     0.246199 10
     0.061995     0.251668 11
     0.000013     0.259129 12
     0.037706     0.261220 13
     0.030523     0.261355 14
     0.043134     0.266835 15
     0.082198     0.282503 16
     0.150618     0.291692 17
     0.081416     0.292029 18
     0.098688     0.297755 19
     0.283257     0.306722 20
     0.666299     0.356594 21
 
                       Excitation           Energy                Norm of
 Iteration 21         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.356594206         0.0000483             0.1874951
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35326.578                   Wall time [min]:  5836.378
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.538403     0.156897  1
     0.159508     0.160383  2
     0.014081     0.186640  3
     0.001351     0.188309  4
     0.025195     0.204318  5
     0.010136     0.227846  6
     0.003501     0.228477  7
     0.058487     0.233094  8
     0.047333     0.242667  9
     0.135142     0.246149 10
     0.070967     0.251047 11
     0.021764     0.256715 12
     0.012742     0.260412 13
     0.034689     0.260412 14
     0.059383     0.265421 15
     0.001624     0.267620 16
     0.070137     0.290150 17
     0.145555     0.291744 18
     0.009244     0.292591 19
     0.091674     0.297725 20
     0.290733     0.308500 21
     0.666620     0.356574 22
 
                       Excitation           Energy                Norm of
 Iteration 22         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.356573674        -0.0000205             0.1874613
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35350.603                   Wall time [min]:  5840.472
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.561006     0.156490  1
     0.103207     0.160052  2
     0.028692     0.182547  3
     0.003874     0.188283  4
     0.007515     0.203723  5
     0.098868     0.220161  6
     0.015034     0.227891  7
     0.031509     0.229088  8
     0.058026     0.238708  9
     0.081881     0.244080 10
     0.015612     0.249622 11
     0.091164     0.253751 12
     0.014271     0.257508 13
     0.016504     0.260016 14
     0.089073     0.263554 15
     0.038135     0.265610 16
     0.060353     0.281558 17
     0.130030     0.291728 18
     0.078548     0.292537 19
     0.214954     0.297230 20
     0.022811     0.297803 21
     0.262472     0.309735 22
     0.664785     0.357478 23
 
                       Excitation           Energy                Norm of
 Iteration 23         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.357478110         0.0009044             0.1864715
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35374.448                   Wall time [min]:  5844.557
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.570320     0.154240  1
     0.023101     0.159821  2
     0.104242     0.178849  3
     0.011503     0.188110  4
     0.020188     0.203405  5
     0.096447     0.220162  6
     0.039302     0.225481  7
     0.031672     0.229090  8
     0.016262     0.233918  9
     0.067621     0.243992 10
     0.025664     0.249473 11
     0.085950     0.253729 12
     0.002948     0.257447 13
     0.026375     0.260201 14
     0.055058     0.260201 15
     0.104280     0.263639 16
     0.086656     0.265983 17
     0.042706     0.282091 18
     0.170540     0.292023 19
     0.067474     0.292554 20
     0.095909     0.297766 21
     0.211629     0.298515 22
     0.286064     0.313993 23
     0.652617     0.358590 24
 
                       Excitation           Energy                Norm of
 Iteration 24         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.358589877         0.0011118             0.1876145
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35398.268                   Wall time [min]:  5848.660
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.568393     0.153733  1
     0.008877     0.159774  2
     0.120043     0.177949  3
     0.011621     0.188102  4
     0.020758     0.203385  5
     0.096461     0.220118  6
     0.016631     0.223995  7
     0.025870     0.229067  8
     0.048913     0.230771  9
     0.072724     0.243635 10
     0.019411     0.248580 11
     0.052738     0.252514 12
     0.074599     0.256157 13
     0.029014     0.257473 14
     0.009034     0.259657 15
     0.017639     0.263275 16
     0.099467     0.264230 17
     0.111180     0.266343 18
     0.039042     0.282582 19
     0.022582     0.292561 20
     0.195485     0.292956 21
     0.077723     0.297761 22
     0.161935     0.299838 23
     0.290689     0.315093 24
     0.652706     0.358588 25
 
                       Excitation           Energy                Norm of
 Iteration 25         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.358588384        -0.0000015             0.1876052
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35422.282                   Wall time [min]:  5852.792
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.558941     0.152309  1
     0.003367     0.159767  2
     0.137400     0.177418  3
     0.017069     0.187833  4
     0.027346     0.202613  5
     0.079445     0.218911  6
     0.045481     0.223062  7
     0.016437     0.227324  8
     0.022103     0.229081  9
     0.016899     0.241858 10
     0.081013     0.243936 11
     0.022618     0.249202 12
     0.087789     0.254857 13
     0.040350     0.257415 14
     0.031736     0.258245 15
     0.024756     0.258570 16
     0.051740     0.263699 17
     0.031723     0.265008 18
     0.150239     0.270027 19
     0.039553     0.282755 20
     0.061821     0.292605 21
     0.235619     0.296200 22
     0.056493     0.297810 23
     0.211315     0.300077 24
     0.267219     0.315056 25
     0.642042     0.359759 26
 
                       Excitation           Energy                Norm of
 Iteration 26         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.359759400         0.0011710             0.1881462
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35446.306                   Wall time [min]:  5856.892
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.547145     0.151039  1
     0.010985     0.159735  2
     0.164505     0.176547  3
     0.017221     0.187833  4
     0.030144     0.202512  5
     0.011310     0.208876  6
     0.045818     0.220404  7
     0.033671     0.227074  8
     0.004940     0.228722  9
     0.038094     0.241302 10
     0.092154     0.243782 11
     0.064963     0.248043 12
     0.051520     0.251673 13
     0.094504     0.254926 14
     0.042589     0.257334 15
     0.041878     0.258535 16
     0.039693     0.258535 17
     0.027560     0.265010 18
     0.135696     0.268930 19
     0.035080     0.272208 20
     0.060582     0.282977 21
     0.022634     0.293933 22
     0.220686     0.296913 23
     0.097086     0.297834 24
     0.201730     0.300110 25
     0.272085     0.315164 26
     0.637580     0.360662 27
 
                       Excitation           Energy                Norm of
 Iteration 27         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.360662160         0.0009028             0.1892146
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35470.309                   Wall time [min]:  5861.016
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.547202     0.151046  1
     0.009208     0.159734  2
     0.163436     0.176550  3
     0.017108     0.187833  4
     0.032682     0.202408  5
     0.005987     0.208342  6
     0.001196     0.212316  7
     0.026631     0.224137  8
     0.003471     0.228722  9
     0.068837     0.231027 10
     0.097157     0.243489 11
     0.064333     0.247945 12
     0.037944     0.250329 13
     0.092825     0.254923 14
     0.032088     0.257080 15
     0.019149     0.258535 16
     0.072055     0.259412 17
     0.017677     0.259412 18
     0.040476     0.265351 19
     0.103913     0.271045 20
     0.002156     0.276565 21
     0.063433     0.282976 22
     0.126873     0.296211 23
     0.201146     0.297614 24
     0.149741     0.297795 25
     0.200150     0.300100 26
     0.269994     0.315146 27
     0.637882     0.360899 28
 
                       Excitation           Energy                Norm of
 Iteration 28         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.360899156         0.0002370             0.1889189
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35494.435                   Wall time [min]:  5865.177
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.547159     0.151032  1
     0.010535     0.159733  2
     0.167057     0.176482  3
     0.019224     0.187680  4
     0.026813     0.200111  5
     0.021723     0.204474  6
     0.000912     0.211638  7
     0.021423     0.220679  8
     0.004528     0.228726  9
     0.048088     0.230412 10
     0.068103     0.230975 11
     0.085021     0.243545 12
     0.037605     0.248537 13
     0.007192     0.253329 14
     0.084053     0.255233 15
     0.029029     0.257043 16
     0.007388     0.258892 17
     0.012350     0.260251 18
     0.108573     0.260251 19
     0.080406     0.265653 20
     0.032490     0.273744 21
     0.004533     0.276582 22
     0.064408     0.282973 23
     0.052711     0.296486 24
     0.073170     0.297925 25
     0.159711     0.298201 26
     0.176303     0.299980 27
     0.217430     0.315638 28
     0.637927     0.360878 29
 
                       Excitation           Energy                Norm of
 Iteration 29         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.360877583        -0.0000216             0.1886754
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35518.536                   Wall time [min]:  5869.217
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.547044     0.150958  1
     0.010641     0.159733  2
     0.166795     0.175997  3
     0.019093     0.187679  4
     0.024214     0.200113  5
     0.035967     0.203513  6
     0.016874     0.211072  7
     0.040200     0.213846  8
     0.019791     0.224892  9
     0.034864     0.229461 10
     0.016520     0.230216 11
     0.087871     0.243495 12
     0.038365     0.248523 13
     0.010961     0.253324 14
     0.086887     0.255173 15
     0.027430     0.256941 16
     0.015891     0.258302 17
     0.004818     0.259869 18
     0.091598     0.259869 19
     0.007093     0.265085 20
     0.130651     0.266629 21
     0.022942     0.273871 22
     0.002568     0.276791 23
     0.089135     0.284078 24
     0.060015     0.296531 25
     0.061690     0.297921 26
     0.157971     0.298228 27
     0.177417     0.299998 28
     0.197031     0.317678 29
     0.639354     0.361065 30
 
                       Excitation           Energy                Norm of
 Iteration 30         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.361065301         0.0001877             0.1885766
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35543.051                   Wall time [min]:  5873.789
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.546369     0.150905  1
     0.011148     0.159731  2
     0.159285     0.175550  3
     0.027935     0.187493  4
     0.026139     0.200091  5
     0.038757     0.203436  6
     0.019347     0.210278  7
     0.011830     0.211979  8
     0.002569     0.224104  9
     0.001689     0.228566 10
     0.047155     0.229947 11
     0.088884     0.243519 12
     0.003170     0.247976 13
     0.096603     0.252096 14
     0.078142     0.253681 15
     0.031142     0.256008 16
     0.014618     0.258000 17
     0.013189     0.259064 18
     0.073137     0.259064 19
     0.160361     0.263288 20
     0.006189     0.265122 21
     0.130688     0.266630 22
     0.022223     0.275045 23
     0.018822     0.277021 24
     0.185269     0.287243 25
     0.046368     0.296562 26
     0.084223     0.297938 27
     0.176322     0.298193 28
     0.169578     0.300025 29
     0.102377     0.321933 30
     0.637752     0.363335 31
 
                       Excitation           Energy                Norm of
 Iteration 31         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.363334600         0.0022693             0.1893675
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35566.981                   Wall time [min]:  5877.859
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.538727     0.150382  1
     0.005842     0.159720  2
     0.140057     0.175243  3
     0.037973     0.187437  4
     0.026308     0.200091  5
     0.081996     0.202929  6
     0.061980     0.205226  7
     0.039420     0.211022  8
     0.045889     0.212597  9
     0.003671     0.224221 10
     0.047290     0.229925 11
     0.037950     0.241713 12
     0.082047     0.246207 13
     0.085828     0.252168 14
     0.081271     0.253616 15
     0.021671     0.255840 16
     0.016103     0.257490 17
     0.074675     0.258540 18
     0.074394     0.258540 19
     0.172445     0.261717 20
     0.027299     0.264510 21
     0.004907     0.265127 22
     0.039766     0.270059 23
     0.028853     0.275456 24
     0.028902     0.277190 25
     0.166949     0.287558 26
     0.045749     0.296563 27
     0.066790     0.297927 28
     0.170189     0.298233 29
     0.169030     0.300164 30
     0.093336     0.321980 31
     0.632244     0.365866 32
 
                       Excitation           Energy                Norm of
 Iteration 32         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.365866017         0.0025314             0.1923922
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35591.302                   Wall time [min]:  5882.113
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.539057     0.150329  1
     0.005372     0.159716  2
     0.139599     0.175153  3
     0.038013     0.187436  4
     0.039695     0.196031  5
     0.069001     0.200794  6
     0.013864     0.203876  7
     0.029665     0.211024  8
     0.049151     0.212613  9
     0.003523     0.224220 10
     0.017003     0.228885 11
     0.015986     0.241469 12
     0.068273     0.246166 13
     0.160737     0.250549 14
     0.025075     0.253089 15
     0.044955     0.253674 16
     0.027422     0.257422 17
     0.076027     0.258367 18
     0.082507     0.258367 19
     0.177096     0.260908 20
     0.064798     0.263978 21
     0.005565     0.264861 22
     0.006436     0.265568 23
     0.016860     0.276283 24
     0.006311     0.276716 25
     0.020186     0.276716 26
     0.166973     0.290325 27
     0.050007     0.296563 28
     0.012142     0.297875 29
     0.159645     0.298533 30
     0.183982     0.300284 31
     0.090136     0.322023 32
     0.629934     0.366463 33
 
                       Excitation           Energy                Norm of
 Iteration 33         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.366462614         0.0005966             0.1931690
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35615.520                   Wall time [min]:  5886.204
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.530181     0.148219  1
     0.025429     0.159641  2
     0.140386     0.175153  3
     0.037678     0.187436  4
     0.003700     0.194627  5
     0.084701     0.200654  6
     0.011245     0.202979  7
     0.015330     0.211013  8
     0.070136     0.212127  9
     0.008256     0.224021 10
     0.024793     0.225637 11
     0.004104     0.241354 12
     0.044124     0.246156 13
     0.110436     0.250208 14
     0.091533     0.250208 15
     0.131284     0.253656 16
     0.076225     0.256994 17
     0.117678     0.258217 18
     0.026289     0.258217 19
     0.183903     0.260924 20
     0.059778     0.263921 21
     0.004454     0.264744 22
     0.002198     0.265576 23
     0.032988     0.267990 24
     0.025015     0.275702 25
     0.052084     0.278047 26
     0.078517     0.280227 27
     0.196775     0.292780 28
     0.060512     0.296560 29
     0.054475     0.297851 30
     0.071244     0.299012 31
     0.247228     0.302831 32
     0.143598     0.323514 33
     0.605360     0.368812 34
 
                       Excitation           Energy                Norm of
 Iteration 34         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.368812320         0.0023497             0.1958067
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35639.406                   Wall time [min]:  5890.233
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.530014     0.148171  1
     0.022690     0.159592  2
     0.141367     0.175122  3
     0.038240     0.187396  4
     0.004262     0.194609  5
     0.082787     0.200326  6
     0.014701     0.202942  7
     0.017974     0.210780  8
     0.067734     0.212125  9
     0.005057     0.223992 10
     0.029546     0.225345 11
     0.045129     0.240123 12
     0.089277     0.244047 13
     0.043727     0.246945 14
     0.033157     0.249968 15
     0.095739     0.253710 16
     0.019151     0.256948 17
     0.161579     0.258149 18
     0.077724     0.258149 19
     0.244849     0.259576 20
     0.070338     0.263657 21
     0.012607     0.264791 22
     0.016615     0.264791 23
     0.025903     0.265888 24
     0.013934     0.268925 25
     0.026210     0.275756 26
     0.048699     0.277993 27
     0.077852     0.280282 28
     0.199253     0.292862 29
     0.060736     0.296560 30
     0.053355     0.297861 31
     0.075677     0.299048 32
     0.245939     0.302846 33
     0.143292     0.323519 34
     0.605128     0.368846 35
 
                       Excitation           Energy                Norm of
 Iteration 35         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.368846335         0.0000340             0.1958463
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35663.500                   Wall time [min]:  5894.338
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.525561     0.147559  1
     0.023991     0.159591  2
     0.147250     0.175031  3
     0.040433     0.187372  4
     0.004428     0.194354  5
     0.087892     0.200164  6
     0.014750     0.202931  7
     0.008177     0.210547  8
     0.071190     0.212062  9
     0.005525     0.223998 10
     0.028989     0.225344 11
     0.040057     0.238960 12
     0.040904     0.243070 13
     0.008894     0.246527 14
     0.106653     0.250135 15
     0.159237     0.253388 16
     0.160092     0.255013 17
     0.006211     0.256962 18
     0.050088     0.259350 19
     0.010574     0.259350 20
     0.145471     0.260196 21
     0.063435     0.263756 22
     0.031819     0.265202 23
     0.009902     0.265202 24
     0.003232     0.267762 25
     0.013092     0.269170 26
     0.028368     0.276148 27
     0.056767     0.278141 28
     0.083132     0.280159 29
     0.192724     0.293065 30
     0.060760     0.296560 31
     0.053608     0.297873 32
     0.075623     0.299048 33
     0.245919     0.302847 34
     0.147892     0.323658 35
     0.603494     0.369148 36
 
                       Excitation           Energy                Norm of
 Iteration 36         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.369147673         0.0003013             0.1964270
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35687.406                   Wall time [min]:  5898.402
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.522853     0.146900  1
     0.032948     0.159527  2
     0.153301     0.174931  3
     0.041468     0.187360  4
     0.006391     0.194203  5
     0.087887     0.200163  6
     0.007569     0.202709  7
     0.007734     0.210520  8
     0.069108     0.212039  9
     0.052573     0.223586 10
     0.052043     0.224077 11
     0.035910     0.225241 12
     0.034486     0.239767 13
     0.047789     0.243335 14
     0.005767     0.246384 15
     0.088884     0.249896 16
     0.129516     0.253550 17
     0.100233     0.256800 18
     0.156126     0.257207 19
     0.007608     0.257207 20
     0.212968     0.259694 21
     0.046575     0.262069 22
     0.026231     0.264424 23
     0.031034     0.265196 24
     0.031937     0.265751 25
     0.012464     0.268834 26
     0.016929     0.274277 27
     0.020129     0.276957 28
     0.054419     0.278112 29
     0.083241     0.280146 30
     0.192707     0.293067 31
     0.060747     0.296559 32
     0.056924     0.297898 33
     0.069824     0.299152 34
     0.246361     0.302862 35
     0.150398     0.323862 36
     0.602551     0.369170 37
 
                       Excitation           Energy                Norm of
 Iteration 37         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.369170281         0.0000226             0.1965809
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35711.548                   Wall time [min]:  5902.463
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.521891     0.146870  1
     0.035904     0.159287  2
     0.152365     0.174897  3
     0.041562     0.187360  4
     0.006254     0.194169  5
     0.084225     0.199920  6
     0.008613     0.202294  7
     0.005795     0.210452  8
     0.066009     0.212046  9
     0.006294     0.223654 10
     0.053979     0.223654 11
     0.031824     0.225142 12
     0.034304     0.239762 13
     0.043359     0.243132 14
     0.009792     0.245719 15
     0.091762     0.249880 16
     0.127177     0.253482 17
     0.039701     0.256785 18
     0.007061     0.257155 19
     0.157637     0.257155 20
     0.211587     0.259668 21
     0.075571     0.261708 22
     0.023548     0.264441 23
     0.028536     0.265017 24
     0.034294     0.265452 25
     0.023265     0.267880 26
     0.026749     0.270681 27
     0.004442     0.274529 28
     0.039125     0.277104 29
     0.052338     0.278865 30
     0.083019     0.280139 31
     0.219172     0.293816 32
     0.077840     0.296578 33
     0.050151     0.297927 34
     0.070899     0.299146 35
     0.247591     0.302854 36
     0.114575     0.325577 37
     0.602673     0.369837 38
 
                       Excitation           Energy                Norm of
 Iteration 38         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.369836790         0.0006665             0.1967666
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35735.648                   Wall time [min]:  5906.578
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.520775     0.146731  1
     0.036659     0.159286  2
     0.155132     0.174754  3
     0.041618     0.187359  4
     0.006253     0.194169  5
     0.085009     0.199920  6
     0.006685     0.202257  7
     0.003052     0.210291  8
     0.072415     0.211515  9
     0.005332     0.223536 10
     0.051791     0.223536 11
     0.035022     0.225038 12
     0.032174     0.236573 13
     0.008492     0.241628 14
     0.018699     0.245634 15
     0.102258     0.249885 16
     0.125315     0.253494 17
     0.149119     0.256462 18
     0.104240     0.257059 19
     0.159131     0.258584 20
     0.005641     0.258584 21
     0.014639     0.260071 22
     0.018553     0.264007 23
     0.033856     0.264812 24
     0.000367     0.264812 25
     0.021150     0.267810 26
     0.009316     0.269920 27
     0.018645     0.273056 28
     0.010434     0.275386 29
     0.067065     0.278543 30
     0.087336     0.280151 31
     0.220688     0.293832 32
     0.020504     0.296374 33
     0.075751     0.297017 34
     0.076363     0.299162 35
     0.230306     0.302628 36
     0.074335     0.308475 37
     0.107785     0.326083 38
     0.602723     0.369893 39
 
                       Excitation           Energy                Norm of
 Iteration 39         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.369893485         0.0000567             0.1964989
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35759.812                   Wall time [min]:  5910.708
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.513661     0.145604  1
     0.059974     0.159075  2
     0.168655     0.174379  3
     0.044719     0.187242  4
     0.009108     0.194013  5
     0.085129     0.199918  6
     0.004184     0.201608  7
     0.004258     0.210263  8
     0.071044     0.211410  9
     0.025588     0.221953 10
     0.013575     0.223136 11
     0.007610     0.224980 12
     0.026319     0.236513 13
     0.006581     0.241606 14
     0.051485     0.242965 15
     0.079539     0.249344 16
     0.112487     0.253516 17
     0.146336     0.256412 18
     0.140781     0.257166 19
     0.010220     0.257166 20
     0.148774     0.257501 21
     0.181961     0.259911 22
     0.085698     0.263205 23
     0.035412     0.264596 24
     0.003042     0.264596 25
     0.017148     0.267372 26
     0.009056     0.269944 27
     0.027806     0.272307 28
     0.005186     0.273278 29
     0.014703     0.275985 30
     0.056340     0.278180 31
     0.036292     0.283576 32
     0.203980     0.294882 33
     0.013054     0.296368 34
     0.091817     0.297162 35
     0.069370     0.299412 36
     0.266425     0.303491 37
     0.019609     0.311565 38
     0.087828     0.327019 39
     0.602769     0.370016 40
 
                       Excitation           Energy                Norm of
 Iteration 40         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.370015796         0.0001223             0.1962045
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35784.179                   Wall time [min]:  5914.818
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.509415     0.145275  1
     0.046179     0.158884  2
     0.142968     0.173804  3
     0.044581     0.187242  4
     0.059925     0.192036  5
     0.110382     0.198552  6
     0.015806     0.201431  7
     0.006242     0.210141  8
     0.078525     0.211285  9
     0.031470     0.221942 10
     0.024900     0.222957 11
     0.006843     0.224605 12
     0.049988     0.236327 13
     0.020178     0.241509 14
     0.009912     0.242806 15
     0.258763     0.250105 16
     0.102878     0.250105 17
     0.006607     0.254056 18
     0.080086     0.256693 19
     0.050276     0.257718 20
     0.020458     0.257718 21
     0.117377     0.259683 22
     0.083762     0.263082 23
     0.001058     0.263923 24
     0.003706     0.263923 25
     0.001549     0.267031 26
     0.003691     0.269981 27
     0.020150     0.271946 28
     0.000851     0.273230 29
     0.057509     0.275586 30
     0.095180     0.276336 31
     0.049122     0.281440 32
     0.062908     0.283624 33
     0.036775     0.296375 34
     0.099141     0.297150 35
     0.034570     0.299404 36
     0.152687     0.300363 37
     0.219313     0.303917 38
     0.019598     0.311565 39
     0.050139     0.328662 40
     0.603356     0.373627 41
 
                       Excitation           Energy                Norm of
 Iteration 41         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.373626769         0.0036110             0.1998745
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35808.497                   Wall time [min]:  5918.923
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.507035     0.144965  1
     0.049201     0.158870  2
     0.140808     0.173782  3
     0.045541     0.187238  4
     0.057680     0.191984  5
     0.113899     0.198539  6
     0.018673     0.201390  7
     0.008087     0.210114  8
     0.077407     0.211279  9
     0.018282     0.221910 10
     0.037638     0.222793 11
     0.015271     0.224277 12
     0.048882     0.236327 13
     0.008574     0.241448 14
     0.009924     0.242681 15
     0.199229     0.249497 16
     0.209819     0.249497 17
     0.024759     0.253817 18
     0.088785     0.256552 19
     0.016336     0.257668 20
     0.052305     0.257668 21
     0.108163     0.259504 22
     0.024671     0.262644 23
     0.014644     0.263755 24
     0.003602     0.263939 25
     0.032387     0.264886 26
     0.015250     0.269661 27
     0.016751     0.270095 28
     0.013076     0.272510 29
     0.003502     0.274720 30
     0.076347     0.275874 31
     0.104219     0.276628 32
     0.055555     0.281458 33
     0.052844     0.283775 34
     0.031724     0.296379 35
     0.097175     0.297155 36
     0.030187     0.299463 37
     0.151172     0.301779 38
     0.159643     0.304007 39
     0.019804     0.311569 40
     0.046407     0.328961 41
     0.603588     0.374022 42
 
                       Excitation           Energy                Norm of
 Iteration 42         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.374021707         0.0003949             0.2006747
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35832.662                   Wall time [min]:  5923.023
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.506842     0.144884  1
     0.048563     0.158868  2
     0.140248     0.173772  3
     0.044878     0.187210  4
     0.050830     0.191639  5
     0.115225     0.198529  6
     0.012481     0.201040  7
     0.008388     0.210107  8
     0.076421     0.211270  9
     0.004749     0.221667 10
     0.065238     0.222795 11
     0.035754     0.223140 12
     0.065816     0.235707 13
     0.014956     0.240602 14
     0.013313     0.242644 15
     0.000000     0.249053 16
     0.323619     0.249053 17
     0.018739     0.253777 18
     0.070198     0.256281 19
     0.051146     0.257662 20
     0.009853     0.257662 21
     0.112344     0.259470 22
     0.025019     0.262582 23
     0.011177     0.263804 24
     0.002342     0.263804 25
     0.020982     0.264778 26
     0.012449     0.269746 27
     0.011775     0.269906 28
     0.007898     0.272477 29
     0.004330     0.274711 30
     0.067399     0.275750 31
     0.103544     0.276435 32
     0.049705     0.280524 33
     0.102382     0.281747 34
     0.021591     0.287114 35
     0.028894     0.296377 36
     0.086644     0.297260 37
     0.063310     0.299668 38
     0.098604     0.303088 39
     0.038789     0.303780 40
     0.014631     0.311602 41
     0.036841     0.330413 42
     0.603650     0.374030 43
 
                       Excitation           Energy                Norm of
 Iteration 43         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.374029685         0.0000080             0.2007014
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35856.793                   Wall time [min]:  5927.113
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.505634     0.144806  1
     0.044211     0.158809  2
     0.132777     0.173589  3
     0.033135     0.186955  4
     0.039398     0.191515  5
     0.127625     0.198121  6
     0.017238     0.200633  7
     0.005007     0.210098  8
     0.078945     0.211270  9
     0.006706     0.221384 10
     0.041763     0.222473 11
     0.020230     0.222918 12
     0.013028     0.234960 13
     0.151176     0.239509 14
     0.032772     0.240932 15
     0.327123     0.245496 16
     0.172198     0.248871 17
     0.175450     0.251606 18
     0.078400     0.256088 19
     0.008263     0.257658 20
     0.039900     0.257658 21
     0.024518     0.258384 22
     0.109634     0.259764 23
     0.059047     0.262876 24
     0.010880     0.264099 25
     0.047392     0.264606 26
     0.031991     0.268873 27
     0.014159     0.270092 28
     0.025028     0.272230 29
     0.004122     0.274597 30
     0.075787     0.275873 31
     0.022315     0.275873 32
     0.003131     0.277123 33
     0.077507     0.281740 34
     0.021205     0.282737 35
     0.074074     0.291478 36
     0.001407     0.296485 37
     0.087949     0.297249 38
     0.133338     0.300072 39
     0.111889     0.304056 40
     0.292415     0.309634 41
     0.086423     0.311759 42
     0.020198     0.330698 43
     0.588507     0.378100 44
 
                       Excitation           Energy                Norm of
 Iteration 44         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.378100224         0.0040705             0.2022028
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35880.934                   Wall time [min]:  5931.179
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.501398     0.144109  1
     0.038521     0.158791  2
     0.141308     0.173401  3
     0.028797     0.186889  4
     0.041759     0.191504  5
     0.130974     0.197901  6
     0.022340     0.200521  7
     0.001372     0.210074  8
     0.079962     0.211214  9
     0.020094     0.220973 10
     0.042616     0.222349 11
     0.007511     0.222845 12
     0.011700     0.234955 13
     0.150898     0.239503 14
     0.028123     0.240907 15
     0.330843     0.245103 16
     0.199342     0.248484 17
     0.181550     0.251650 18
     0.090280     0.256144 19
     0.002962     0.257063 20
     0.059235     0.257063 21
     0.028880     0.258466 22
     0.109228     0.259771 23
     0.041636     0.261886 24
     0.009452     0.264086 25
     0.053010     0.264589 26
     0.032717     0.268864 27
     0.012320     0.270053 28
     0.044556     0.271843 29
     0.023141     0.273344 30
     0.040180     0.275293 31
     0.079601     0.275890 32
     0.003327     0.277125 33
     0.035806     0.279584 34
     0.003717     0.282629 35
     0.009490     0.289788 36
     0.118591     0.294381 37
     0.071304     0.296843 38
     0.106301     0.297113 39
     0.130424     0.300117 40
     0.111483     0.304117 41
     0.301905     0.309870 42
     0.113087     0.311839 43
     0.008438     0.330946 44
     0.583216     0.379093 45
 
                       Excitation           Energy                Norm of
 Iteration 45         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.379093004         0.0009928             0.2026223
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35905.259                   Wall time [min]:  5935.327
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.491071     0.142827  1
     0.048818     0.158745  2
     0.159533     0.172849  3
     0.028264     0.186887  4
     0.043673     0.191277  5
     0.120615     0.197467  6
     0.024213     0.200519  7
     0.016221     0.209798  8
     0.082223     0.211210  9
     0.038119     0.219654 10
     0.073743     0.221910 11
     0.008604     0.222840 12
     0.001804     0.234930 13
     0.238215     0.238058 14
     0.029581     0.240921 15
     0.319878     0.244470 16
     0.192924     0.248318 17
     0.144089     0.251210 18
     0.076881     0.256029 19
     0.003479     0.257082 20
     0.057339     0.257082 21
     0.030264     0.258470 22
     0.099034     0.259766 23
     0.044380     0.261872 24
     0.009478     0.264084 25
     0.045652     0.264540 26
     0.028680     0.268815 27
     0.009615     0.270070 28
     0.025244     0.271469 29
     0.005592     0.272903 30
     0.019458     0.273897 31
     0.078798     0.275983 32
     0.006499     0.277113 33
     0.041395     0.279515 34
     0.014675     0.282333 35
     0.021271     0.289603 36
     0.119221     0.293534 37
     0.032345     0.295466 38
     0.103347     0.297292 39
     0.132541     0.300105 40
     0.112594     0.304071 41
     0.008059     0.308801 42
     0.263799     0.309808 43
     0.083771     0.313948 44
     0.006499     0.331200 45
     0.583230     0.379161 46
 
                       Excitation           Energy                Norm of
 Iteration 46         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.379161373         0.0000684             0.2028176
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35929.554                   Wall time [min]:  5939.390
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.491072     0.142827  1
     0.048737     0.158738  2
     0.159436     0.172836  3
     0.028380     0.186881  4
     0.043677     0.191277  5
     0.119940     0.197432  6
     0.022557     0.200508  7
     0.016587     0.209792  8
     0.080751     0.211193  9
     0.033136     0.219643 10
     0.093328     0.221299 11
     0.004616     0.222804 12
     0.051774     0.234647 13
     0.252183     0.236958 14
     0.003618     0.240651 15
     0.288779     0.244264 16
     0.197781     0.248281 17
     0.142733     0.251134 18
     0.075193     0.255947 19
     0.063676     0.256896 20
     0.006532     0.256896 21
     0.024598     0.258114 22
     0.092679     0.259493 23
     0.054390     0.261718 24
     0.016571     0.264134 25
     0.020235     0.264134 26
     0.028489     0.268738 27
     0.003513     0.269784 28
     0.026419     0.271330 29
     0.004468     0.272783 30
     0.018531     0.273891 31
     0.070947     0.275825 32
     0.026154     0.276813 33
     0.027804     0.279197 34
     0.012937     0.282133 35
     0.009910     0.282307 36
     0.018291     0.290588 37
     0.120804     0.293641 38
     0.034072     0.295474 39
     0.100389     0.297324 40
     0.138377     0.300140 41
     0.107280     0.304064 42
     0.041047     0.308932 43
     0.296946     0.310868 44
     0.102253     0.313957 45
     0.017343     0.331236 46
     0.581335     0.379345 47
 
                       Excitation           Energy                Norm of
 Iteration 47         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.379345213         0.0001838             0.2028408
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35953.924                   Wall time [min]:  5943.481
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.490982     0.142829  1
     0.048787     0.158716  2
     0.158070     0.172764  3
     0.029690     0.186859  4
     0.043931     0.191274  5
     0.117432     0.197354  6
     0.017741     0.200482  7
     0.017794     0.209769  8
     0.068860     0.211029  9
     0.113406     0.218053 10
     0.087056     0.219910 11
     0.003394     0.222794 12
     0.197801     0.232362 13
     0.142716     0.235372 14
     0.028328     0.240473 15
     0.238971     0.244035 16
     0.181960     0.248372 17
     0.144265     0.251104 18
     0.071015     0.255850 19
     0.010474     0.256346 20
     0.075786     0.256346 21
     0.018978     0.257877 22
     0.089756     0.259383 23
     0.059403     0.261652 24
     0.010218     0.263942 25
     0.026639     0.264175 26
     0.025423     0.268653 27
     0.005548     0.269840 28
     0.028539     0.271165 29
     0.004804     0.272707 30
     0.016035     0.273893 31
     0.061317     0.275564 32
     0.046569     0.276649 33
     0.026900     0.279176 34
     0.002265     0.280338 35
     0.023490     0.282369 36
     0.042257     0.283539 37
     0.000067     0.293023 38
     0.110830     0.293677 39
     0.031985     0.295468 40
     0.099459     0.297397 41
     0.151069     0.300368 42
     0.085020     0.304097 43
     0.031149     0.308922 44
     0.275233     0.312055 45
     0.174246     0.314243 46
     0.035398     0.331553 47
     0.579642     0.379355 48
 
                       Excitation           Energy                Norm of
 Iteration 48         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.379354643         0.0000094             0.2026846
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 35978.419                   Wall time [min]:  5947.606
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.491233     0.142740  1
     0.048993     0.158715  2
     0.152430     0.172388  3
     0.026530     0.186803  4
     0.036216     0.191075  5
     0.121642     0.197337  6
     0.015385     0.200466  7
     0.019529     0.209768  8
     0.077208     0.210891  9
     0.115591     0.217122 10
     0.070289     0.219844 11
     0.002140     0.222793 12
     0.179365     0.229882 13
     0.118333     0.235315 14
     0.011362     0.240439 15
     0.143911     0.243881 16
     0.160044     0.248842 17
     0.025155     0.248842 18
     0.105319     0.251931 19
     0.058166     0.255181 20
     0.011185     0.255181 21
     0.061833     0.257685 22
     0.112235     0.259196 23
     0.053542     0.261879 24
     0.021087     0.263331 25
     0.026233     0.263833 26
     0.046773     0.268110 27
     0.018219     0.269922 28
     0.041731     0.271050 29
     0.021117     0.271693 30
     0.034631     0.273501 31
     0.062382     0.275476 32
     0.021883     0.276349 33
     0.029066     0.279219 34
     0.006275     0.280321 35
     0.011148     0.280489 36
     0.019953     0.282350 37
     0.085964     0.291444 38
     0.015563     0.292984 39
     0.058869     0.295171 40
     0.034414     0.295474 41
     0.098885     0.297405 42
     0.178599     0.300750 43
     0.034798     0.304437 44
     0.008920     0.308959 45
     0.187045     0.312879 46
     0.279541     0.316107 47
     0.068390     0.331513 48
     0.569567     0.380581 49
 
                       Excitation           Energy                Norm of
 Iteration 49         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.380580517         0.0012259             0.2036615
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 36002.535                   Wall time [min]:  5951.705
 
 Calculate sigma vector for root 14
 
 Overlap with the target guess and the eigenvalue:
     0.491283     0.142736  1
     0.048953     0.158714  2
     0.151904     0.172325  3
     0.026187     0.186794  4
     0.034897     0.191022  5
     0.122179     0.197327  6
     0.015365     0.200466  7
     0.020714     0.209765  8
     0.077055     0.210824  9
     0.114740     0.217106 10
     0.070079     0.219844 11
     0.001609     0.222792 12
     0.177422     0.229329 13
     0.113436     0.235292 14
     0.011414     0.240439 15
     0.127973     0.243834 16
     0.024641     0.248682 17
     0.184716     0.248682 18
     0.112844     0.251821 19
     0.011704     0.255208 20
     0.059298     0.255208 21
     0.061620     0.257685 22
     0.112354     0.259195 23
     0.053511     0.261879 24
     0.021139     0.263331 25
     0.026207     0.263833 26
     0.004326     0.264540 27
     0.046625     0.268109 28
     0.017909     0.269918 29
     0.041243     0.271064 30
     0.022017     0.271759 31
     0.034675     0.273501 32
     0.062587     0.275473 33
     0.022743     0.276379 34
     0.028755     0.279198 35
     0.004063     0.280388 36
     0.004858     0.281233 37
     0.020401     0.282367 38
     0.095654     0.291999 39
     0.046363     0.293094 40
     0.025673     0.295449 41
     0.079317     0.295748 42
     0.098483     0.297436 43
     0.189074     0.301002 44
     0.012584     0.304563 45
     0.001048     0.308983 46
     0.160048     0.312977 47
     0.289870     0.317167 48
     0.082905     0.331581 49
     0.566588     0.380847 50
 
                       Excitation           Energy                Norm of
 Iteration 50         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 14           0.380847120         0.0002666             0.2037611
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 36027.569                   Wall time [min]:  5956.112
 
 ERROR : Convergence not achieved in                     50  iterations!
 
 The micro iteration of pre-optimization has converged in 50 steps.
 
 
 ============================================================================
 
 The macro iteration of pre-optimization has converged in 50 steps!
 
 Starting DF-LR-CC2 iteration for root 14
 
 Iteration   1
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.926238218        -0.0407813             0.2239434
 ============================================================================
 CPU time [min]: 36052.382                   Wall time [min]:  5960.547
 
 Iteration   2
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.006828039        -0.0805898             0.1611953
 ============================================================================
 CPU time [min]: 36076.150                   Wall time [min]:  5964.654
 
 Iteration   3
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.025789163        -0.0189611             0.1398073
 ============================================================================
 CPU time [min]: 36100.633                   Wall time [min]:  5969.348
 
 Iteration   4
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.091520117        -0.0657310             0.1331130
 ============================================================================
 CPU time [min]: 36124.598                   Wall time [min]:  5973.464
 
 Iteration   5
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.118845653        -0.0273255             0.1297280
 ============================================================================
 CPU time [min]: 36148.407                   Wall time [min]:  5977.510
 
 Iteration   6
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.122595710        -0.0037501             0.1277843
 ============================================================================
 CPU time [min]: 36172.164                   Wall time [min]:  5981.590
 
 Iteration   7
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.123138711        -0.0005430             0.1404575
 ============================================================================
 CPU time [min]: 36195.886                   Wall time [min]:  5985.672
 
 Iteration   8
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.102270120         0.0208686             0.0963899
 ============================================================================
 CPU time [min]: 36220.229                   Wall time [min]:  5990.116
 
 Iteration   9
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.112739067        -0.0104689             0.1039709
 ============================================================================
 CPU time [min]: 36244.552                   Wall time [min]:  5994.716
 
 Iteration  10
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.073304677         0.0394344             0.1129653
 ============================================================================
 CPU time [min]: 36268.395                   Wall time [min]:  5998.813
 
 Iteration  11
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.081404737        -0.0081001             0.1216806
 ============================================================================
 CPU time [min]: 36292.188                   Wall time [min]:  6002.914
 
 Iteration  12
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.133460344        -0.0520556             0.0548275
 ============================================================================
 CPU time [min]: 36315.938                   Wall time [min]:  6007.006
 
 Iteration  13
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.115890662         0.0175697             0.0424432
 ============================================================================
 CPU time [min]: 36339.868                   Wall time [min]:  6011.121
 
 Iteration  14
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.153766035        -0.0378754             0.0792382
 ============================================================================
 CPU time [min]: 36363.698                   Wall time [min]:  6015.215
 
 Iteration  15
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.134913275         0.0188528             0.0593409
 ============================================================================
 CPU time [min]: 36387.491                   Wall time [min]:  6019.280
 
 Iteration  16
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.133771968         0.0011413             0.0536324
 ============================================================================
 CPU time [min]: 36411.642                   Wall time [min]:  6023.608
 
 
 Final result in atomic units for root 14:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total LR-CC2 energy:           -7714.133771968019
 CC2 excitation energy:             0.132532024747
 Spin multiplicity:                 1
 
 ============================================================================
 
 Oscillator strength is not implemented for CC2 method!
 Retrieve a J_ai^Q fitted MO integral list...
 Retrieve a J_ij^Q fitted MO integral list in upper triangle form...
 Retrieve a J_ab^Q fitted MO integral list in upper triangle form...
 Unpack the upper triangle lists
 
 Starting DF-CC2 iteration for root 15
 
 Iteration   1
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.223288410        -6.5318335             0.3749842
 ============================================================================
 CPU time [min]: 36425.468                   Wall time [min]:  6026.467
 
 Iteration   2
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.508310423        -0.2850220             0.2319469
 ============================================================================
 CPU time [min]: 36438.409                   Wall time [min]:  6028.775
 
 Iteration   3
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.880590935        -0.3722805             0.1443834
 ============================================================================
 CPU time [min]: 36451.302                   Wall time [min]:  6030.950
 
 Iteration   4
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.166438458        -0.2858475             0.0708058
 ============================================================================
 CPU time [min]: 36464.080                   Wall time [min]:  6033.088
 
 Iteration   5
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.156199370         0.0102391             0.0488266
 ============================================================================
 CPU time [min]: 36476.795                   Wall time [min]:  6035.240
 
 Iteration   6
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.251540441        -0.0953411             0.0310061
 ============================================================================
 CPU time [min]: 36489.587                   Wall time [min]:  6037.385
 
 Iteration   7
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.199767967         0.0517725             0.0309937
 ============================================================================
 CPU time [min]: 36502.356                   Wall time [min]:  6039.569
 
 Iteration   8
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.227366977        -0.0275990             0.0214450
 ============================================================================
 CPU time [min]: 36515.170                   Wall time [min]:  6041.740
 
 Iteration   9
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.241503072        -0.0141361             0.0161729
 ============================================================================
 CPU time [min]: 36528.727                   Wall time [min]:  6044.634
 
 Iteration  10
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.249069880        -0.0075668             0.0134960
 ============================================================================
 CPU time [min]: 36541.628                   Wall time [min]:  6046.974
 
 Iteration  11
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.255065539        -0.0059957             0.0103820
 ============================================================================
 CPU time [min]: 36554.411                   Wall time [min]:  6049.129
 
 Iteration  12
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.262350831        -0.0072853             0.0065127
 ============================================================================
 CPU time [min]: 36567.806                   Wall time [min]:  6051.859
 
 Iteration  13
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267191887        -0.0048411             0.0031653
 ============================================================================
 CPU time [min]: 36580.460                   Wall time [min]:  6054.001
 
 Iteration  14
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269036029        -0.0018441             0.0015982
 ============================================================================
 CPU time [min]: 36593.188                   Wall time [min]:  6056.237
 
 Iteration  15
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269548169        -0.0005121             0.0010794
 ============================================================================
 CPU time [min]: 36605.816                   Wall time [min]:  6058.398
 
 Iteration  16
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269446522         0.0001016             0.0007415
 ============================================================================
 CPU time [min]: 36618.820                   Wall time [min]:  6060.620
 
 Iteration  17
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269559627        -0.0001131             0.0005595
 ============================================================================
 CPU time [min]: 36631.472                   Wall time [min]:  6062.759
 
 Iteration  18
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269502291         0.0000573             0.0004502
 ============================================================================
 CPU time [min]: 36644.262                   Wall time [min]:  6064.915
 
 Iteration  19
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269586038        -0.0000837             0.0004011
 ============================================================================
 CPU time [min]: 36656.960                   Wall time [min]:  6067.074
 
 Iteration  20
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269605407        -0.0000194             0.0003766
 ============================================================================
 CPU time [min]: 36669.711                   Wall time [min]:  6069.237
 
 Iteration  21
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269623061        -0.0000177             0.0003020
 ============================================================================
 CPU time [min]: 36682.487                   Wall time [min]:  6071.375
 
 Iteration  22
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269606775         0.0000163             0.0002336
 ============================================================================
 CPU time [min]: 36695.278                   Wall time [min]:  6073.538
 
 Iteration  23
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269611199        -0.0000044             0.0001588
 ============================================================================
 CPU time [min]: 36708.100                   Wall time [min]:  6075.694
 
 Iteration  24
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269598150         0.0000130             0.0001263
 ============================================================================
 CPU time [min]: 36720.955                   Wall time [min]:  6077.857
 
 Iteration  25
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269597214         0.0000009             0.0001045
 ============================================================================
 CPU time [min]: 36733.801                   Wall time [min]:  6080.014
 
 Iteration  26
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269589001         0.0000082             0.0000779
 ============================================================================
 CPU time [min]: 36746.614                   Wall time [min]:  6082.229
 
 Iteration  27
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269585070         0.0000039             0.0000582
 ============================================================================
 CPU time [min]: 36759.385                   Wall time [min]:  6084.400
 
 Iteration  28
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269580805         0.0000043             0.0000406
 ============================================================================
 CPU time [min]: 36772.186                   Wall time [min]:  6086.522
 
 Iteration  29
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269588673        -0.0000079             0.0000235
 ============================================================================
 CPU time [min]: 36784.968                   Wall time [min]:  6088.679
 
 Iteration  30
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269596019        -0.0000073             0.0000134
 ============================================================================
 CPU time [min]: 36797.703                   Wall time [min]:  6090.845
 
 Iteration  31
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269598920        -0.0000029             0.0000089
 ============================================================================
 CPU time [min]: 36810.498                   Wall time [min]:  6092.980
 
 Iteration  32
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269600005        -0.0000011             0.0000068
 ============================================================================
 CPU time [min]: 36823.166                   Wall time [min]:  6095.132
 
 Iteration  33
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269600837        -0.0000008             0.0000060
 ============================================================================
 CPU time [min]: 36836.028                   Wall time [min]:  6097.274
 
 Iteration  34
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269601015        -0.0000002             0.0000053
 ============================================================================
 CPU time [min]: 36848.785                   Wall time [min]:  6099.409
 
 Iteration  35
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269600049         0.0000010             0.0000046
 ============================================================================
 CPU time [min]: 36861.591                   Wall time [min]:  6101.577
 
 Iteration  36
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269598287         0.0000018             0.0000038
 ============================================================================
 CPU time [min]: 36874.478                   Wall time [min]:  6103.774
 
 Iteration  37
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269597831         0.0000005             0.0000033
 ============================================================================
 CPU time [min]: 36887.287                   Wall time [min]:  6105.944
 
 Iteration  38
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269598113        -0.0000003             0.0000026
 ============================================================================
 CPU time [min]: 36900.283                   Wall time [min]:  6108.380
 
 Iteration  39
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269598890        -0.0000008             0.0000019
 ============================================================================
 CPU time [min]: 36913.385                   Wall time [min]:  6110.721
 
 Iteration  40
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269599378        -0.0000005             0.0000013
 ============================================================================
 CPU time [min]: 36926.547                   Wall time [min]:  6113.247
 
 Iteration  41
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269599521        -0.0000001             0.0000010
 ============================================================================
 CPU time [min]: 36939.487                   Wall time [min]:  6115.643
 
 The CC2 iteration has converged in 41 steps.
 
 Final result in atomic units for root 15:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total MP2 energy:              -7713.223288410038
 MP2 correlation energy:           -6.531833483208
 Total CC2 energy:              -7714.269599521005
 CC2 correlation energy:           -7.578144594176
 
 ============================================================================
 
 Calculate intermediates and store those on disk
 for excited state calculations...
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 ============================================================================
 
 Projection
 
 Overlap of the k-th CIS EV with the previous second order method EVs:
 -0.004195    1
  0.002817    2
 -0.000081    3
  0.021292    4
 -0.048418    5
 -0.007286    6
  0.209187    7
 -0.005783    8
  0.216099    9
 -0.013726   10
 -0.131242   11
 -0.281068   12
 -0.063411   13
 -0.137257   14
 
 Second order method overlap matrix:
   1.0000000  -0.0390694  -0.0002319  -0.0069252  -0.0144578   0.0250626   0.0080949   0.0032420   0.0018413   0.0001879   0.0492100   0.0072753   0.0107491  -0.0215966
  -0.0390694   1.0000000   0.0040512   0.0040154   0.0053004   0.0445719  -0.0033417   0.0078101  -0.0100023   0.0000360  -0.0163927  -0.0005821  -0.0025471   0.0055915
  -0.0002319   0.0040512   1.0000000   0.0046876   0.0211970   0.0171967   0.1017540  -0.0843365   0.0321121  -0.1243661   0.0290000  -0.1159331  -0.0252605  -0.0812919
  -0.0069252   0.0040154   0.0046876   1.0000000   0.5090275   0.2416813  -0.0140304  -0.4152321   0.0556351  -0.2103349   0.1679201   0.0689753  -0.5987012   0.4656178
  -0.0144578   0.0053004   0.0211970   0.5090275   1.0000000   0.2905122  -0.1039775  -0.6544305  -0.0439521  -0.3442118   0.1876656   0.1445630  -0.6566403   0.4862805
   0.0250626   0.0445719   0.0171967   0.2416813   0.2905122   1.0000000   0.0285315  -0.2046565   0.0381960  -0.1426806   0.0937995  -0.0166437  -0.3157763   0.2290234
   0.0080949  -0.0033417   0.1017540  -0.0140304  -0.1039775   0.0285315   1.0000000   0.1238315   0.1982407  -0.1604446  -0.0945952  -0.0506304  -0.1104803  -0.0701586
   0.0032420   0.0078101  -0.0843365  -0.4152321  -0.6544305  -0.2046565   0.1238315   1.0000000   0.0299060   0.0914250  -0.1213906   0.0516399   0.6201421  -0.3857736
   0.0018413  -0.0100023   0.0321121   0.0556351  -0.0439521   0.0381960   0.1982407   0.0299060   1.0000000  -0.1271811  -0.0761412  -0.3530328  -0.0502802  -0.2446402
   0.0001879   0.0000360  -0.1243661  -0.2103349  -0.3442118  -0.1426806  -0.1604446   0.0914250  -0.1271811   1.0000000   0.0246324   0.1109272   0.0461157  -0.0413297
   0.0492100  -0.0163927   0.0290000   0.1679201   0.1876656   0.0937995  -0.0945952  -0.1213906  -0.0761412   0.0246324   1.0000000   0.3500153  -0.1431255   0.2935524
   0.0072753  -0.0005821  -0.1159331   0.0689753   0.1445630  -0.0166437  -0.0506304   0.0516399  -0.3530328   0.1109272   0.3500153   1.0000000  -0.0192852   0.3379591
   0.0107491  -0.0025471  -0.0252605  -0.5987012  -0.6566403  -0.3157763  -0.1104803   0.6201421  -0.0502802   0.0461157  -0.1431255  -0.0192852   1.0000000  -0.5700955
  -0.0215966   0.0055915  -0.0812919   0.4656178   0.4862805   0.2290234  -0.0701586  -0.3857736  -0.2446402  -0.0413297   0.2935524   0.3379591  -0.5700955   1.0000000
 
 Calculate pre-optimized initial guesses for cc2 calculations
 Incore algorithm
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.296739  1
 
 Threshold for this macro iteration:   0.1490932989
 
                       Excitation           Energy                Norm of
 Iteration  1         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.296739043         0.1490933             0.1261362
 ============================================================================
  1/ 1 states have converged.
 
 CPU time [min]: 36978.093                   Wall time [min]:  6122.135
 
 
 The micro iteration of pre-optimization has converged in  1 steps.
 
 
 ============================================================================
 Restart
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.270429  1
 
 Threshold for this macro iteration:   0.0263105015
 
                       Excitation           Energy                Norm of
 Iteration  2         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.270428542        -0.0263105             0.1394699
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37003.939                   Wall time [min]:  6126.597
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.561345     0.147085  1
     0.807118     0.331627  2
 
                       Excitation           Energy                Norm of
 Iteration  3         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.331626595         0.0611981             0.1836566
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37029.984                   Wall time [min]:  6131.566
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.558469     0.146999  1
     0.065221     0.181123  2
     0.805103     0.332122  3
 
                       Excitation           Energy                Norm of
 Iteration  4         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.332121717         0.0004951             0.1843584
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37055.356                   Wall time [min]:  6135.892
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.530586     0.143293  1
     0.114387     0.177464  2
     0.155198     0.183372  3
     0.803030     0.332162  4
 
                       Excitation           Energy                Norm of
 Iteration  5         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.332161586         0.0000399             0.1849027
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37080.923                   Wall time [min]:  6140.230
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.480030     0.134237  1
     0.275847     0.170607  2
     0.124658     0.182135  3
     0.014422     0.211353  4
     0.803804     0.333044  5
 
                       Excitation           Energy                Norm of
 Iteration  6         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.333043962         0.0008824             0.1847104
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37106.409                   Wall time [min]:  6144.549
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.265466     0.134838  1
     0.228531     0.134838  2
     0.009219     0.179129  3
     0.059565     0.199901  4
     0.007626     0.214426  5
     0.798581     0.344529  6
 
                       Excitation           Energy                Norm of
 Iteration  7         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.344528914         0.0114850             0.1866695
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37131.833                   Wall time [min]:  6148.853
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.139478     0.133194  1
     0.443038     0.133194  2
     0.048519     0.173041  3
     0.006302     0.189600  4
     0.054494     0.199876  5
     0.011193     0.214706  6
     0.798398     0.346123  7
 
                       Excitation           Energy                Norm of
 Iteration  8         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.346122765         0.0015939             0.1867149
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37157.007                   Wall time [min]:  6153.132
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.116227     0.132323  1
     0.492865     0.132323  2
     0.062040     0.171816  3
     0.005176     0.187257  4
     0.008380     0.191852  5
     0.054564     0.199868  6
     0.012156     0.214772  7
     0.797674     0.347190  8
 
                       Excitation           Energy                Norm of
 Iteration  9         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.347190345         0.0010676             0.1871865
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37182.512                   Wall time [min]:  6157.506
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.101429     0.131910  1
     0.519873     0.131910  2
     0.071901     0.168676  3
     0.006334     0.187216  4
     0.008296     0.191852  5
     0.055709     0.199814  6
     0.017132     0.213107  7
     0.018854     0.214990  8
     0.797321     0.347630  9
 
                       Excitation           Energy                Norm of
 Iteration 10         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.347630139         0.0004398             0.1872562
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37208.687                   Wall time [min]:  6162.510
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.582058     0.130357  1
     0.561957     0.131423  2
     0.092206     0.168406  3
     0.107262     0.180346  4
     0.000404     0.187140  5
     0.072413     0.195488  6
     0.014224     0.210199  7
     0.004381     0.214347  8
     0.061239     0.225302  9
     0.791771     0.348414 10
 
                       Excitation           Energy                Norm of
 Iteration 11         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.348413930         0.0007838             0.1900400
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37234.227                   Wall time [min]:  6166.819
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.024805     0.130920  1
     0.574141     0.130920  2
     0.007067     0.168273  3
     0.184654     0.170070  4
     0.050545     0.181137  5
     0.017685     0.187535  6
     0.042730     0.198594  7
     0.004911     0.213517  8
     0.019263     0.221471  9
     0.065707     0.225446 10
     0.781112     0.351068 11
 
                       Excitation           Energy                Norm of
 Iteration 12         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.351068199         0.0026543             0.1953696
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37259.767                   Wall time [min]:  6171.164
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.486263     0.126886  1
     0.507062     0.133225  2
     0.173781     0.166079  3
     0.101670     0.168104  4
     0.073590     0.180744  5
     0.008985     0.182319  6
     0.016978     0.191702  7
     0.061342     0.208316  8
     0.008437     0.213834  9
     0.021330     0.221472 10
     0.053111     0.229409 11
     0.781134     0.351137 12
 
                       Excitation           Energy                Norm of
 Iteration 13         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.351137288         0.0000691             0.1950766
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37285.476                   Wall time [min]:  6175.502
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.443616     0.126122  1
     0.518302     0.132854  2
     0.175401     0.166174  3
     0.117118     0.167457  4
     0.052536     0.179958  5
     0.040653     0.181895  6
     0.017174     0.191698  7
     0.057944     0.208218  8
     0.014240     0.213576  9
     0.031871     0.220751 10
     0.057097     0.227853 11
     0.012871     0.233046 12
     0.779139     0.351540 13
 
                       Excitation           Energy                Norm of
 Iteration 14         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.351539941         0.0004027             0.1959488
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37310.878                   Wall time [min]:  6179.868
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.245008     0.125937  1
     0.320919     0.125937  2
     0.000850     0.162561  3
     0.173211     0.166526  4
     0.124067     0.173860  5
     0.038516     0.180130  6
     0.017297     0.191624  7
     0.041940     0.203104  8
     0.028180     0.213226  9
     0.044831     0.219713 10
     0.047936     0.225510 11
     0.012641     0.231495 12
     0.015270     0.238224 13
     0.775298     0.352902 14
 
                       Excitation           Energy                Norm of
 Iteration 15         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.352901899         0.0013620             0.1990359
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37336.383                   Wall time [min]:  6184.167
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.225773     0.125617  1
     0.330400     0.125617  2
     0.055962     0.145824  3
     0.164596     0.165820  4
     0.137927     0.173284  5
     0.031753     0.179705  6
     0.002729     0.189364  7
     0.030185     0.193622  8
     0.053171     0.210018  9
     0.022576     0.213351 10
     0.031167     0.225215 11
     0.036098     0.230976 12
     0.030361     0.234251 13
     0.069156     0.249786 14
     0.772849     0.353553 15
 
                       Excitation           Energy                Norm of
 Iteration 16         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.353552755         0.0006509             0.1985428
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37361.977                   Wall time [min]:  6188.761
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.204515     0.125375  1
     0.322965     0.125375  2
     0.048583     0.145740  3
     0.158906     0.165724  4
     0.139116     0.173289  5
     0.040880     0.179487  6
     0.012692     0.188242  7
     0.021582     0.193412  8
     0.085292     0.201848  9
     0.004101     0.212605 10
     0.016938     0.213793 11
     0.029139     0.225221 12
     0.031625     0.231097 13
     0.027969     0.234721 14
     0.067632     0.249864 15
     0.772605     0.353598 16
 
                       Excitation           Energy                Norm of
 Iteration 17         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.353597882         0.0000451             0.1987032
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37387.809                   Wall time [min]:  6193.297
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.263654     0.124183  1
     0.180524     0.124183  2
     0.114449     0.144347  3
     0.082398     0.165418  4
     0.073957     0.171980  5
     0.190971     0.173986  6
     0.031695     0.182594  7
     0.032616     0.193668  8
     0.052464     0.201369  9
     0.106224     0.209161 10
     0.037251     0.213450 11
     0.132888     0.220930 12
     0.035415     0.226227 13
     0.008285     0.231814 14
     0.023797     0.236808 15
     0.054138     0.249623 16
     0.759334     0.356322 17
 
                       Excitation           Energy                Norm of
 Iteration 18         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.356322218         0.0027243             0.2030655
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37413.520                   Wall time [min]:  6197.680
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.273225     0.123802  1
     0.119904     0.123802  2
     0.075038     0.142872  3
     0.070168     0.165518  4
     0.107742     0.170908  5
     0.191155     0.173915  6
     0.027374     0.182063  7
     0.021680     0.191786  8
     0.062954     0.201242  9
     0.099554     0.206611 10
     0.042847     0.213471 11
     0.043443     0.219880 12
     0.136070     0.220936 13
     0.022717     0.229284 14
     0.010601     0.231881 15
     0.021952     0.236980 16
     0.054355     0.249966 17
     0.759278     0.356313 18
 
                       Excitation           Energy                Norm of
 Iteration 19         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.356312973        -0.0000092             0.2031058
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37439.246                   Wall time [min]:  6202.110
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.285797     0.123639  1
     0.105953     0.123639  2
     0.076796     0.142809  3
     0.069838     0.165530  4
     0.105910     0.170902  5
     0.189228     0.173685  6
     0.015039     0.181836  7
     0.040100     0.190266  8
     0.062861     0.201245  9
     0.096443     0.206395 10
     0.047528     0.209355 11
     0.024785     0.217799 12
     0.036555     0.220276 13
     0.165354     0.224756 14
     0.002082     0.229511 15
     0.022771     0.231937 16
     0.040961     0.237304 17
     0.049255     0.249968 18
     0.756214     0.356910 19
 
                       Excitation           Energy                Norm of
 Iteration 20         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.356910346         0.0005974             0.2042609
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37464.869                   Wall time [min]:  6206.433
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.051787     0.121186  1
     0.447783     0.121186  2
     0.083946     0.142718  3
     0.070978     0.164693  4
     0.097038     0.170874  5
     0.144456     0.172102  6
     0.023101     0.181868  7
     0.073682     0.189340  8
     0.022041     0.200713  9
     0.023543     0.203237 10
     0.064057     0.209679 11
     0.141006     0.212004 12
     0.040909     0.220272 13
     0.184069     0.224705 14
     0.098082     0.227097 15
     0.006802     0.231883 16
     0.122928     0.233434 17
     0.061371     0.236460 18
     0.063281     0.250107 19
     0.751108     0.357537 20
 
                       Excitation           Energy                Norm of
 Iteration 21         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.357537389         0.0006270             0.2055212
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37490.294                   Wall time [min]:  6210.750
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.005270     0.120816  1
     0.462127     0.120816  2
     0.087804     0.142320  3
     0.048825     0.165695  4
     0.061494     0.165695  5
     0.013936     0.170982  6
     0.050469     0.179789  7
     0.092011     0.188326  8
     0.010791     0.200147  9
     0.030566     0.202732 10
     0.055167     0.208350 11
     0.126733     0.211792 12
     0.059029     0.218781 13
     0.079104     0.222690 14
     0.188706     0.225659 15
     0.006964     0.231966 16
     0.080780     0.231966 17
     0.125537     0.234248 18
     0.059255     0.239806 19
     0.103278     0.251203 20
     0.745762     0.358686 21
 
                       Excitation           Energy                Norm of
 Iteration 22         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.358685748         0.0011484             0.2063747
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37515.912                   Wall time [min]:  6215.068
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.028281     0.120371  1
     0.413448     0.120371  2
     0.086635     0.142199  3
     0.115600     0.157280  4
     0.059037     0.163458  5
     0.026176     0.170998  6
     0.070617     0.179597  7
     0.086506     0.188357  8
     0.005748     0.200378  9
     0.169769     0.200378 10
     0.049841     0.203384 11
     0.080136     0.208709 12
     0.040785     0.216825 13
     0.009388     0.222403 14
     0.169758     0.223594 15
     0.184156     0.225662 16
     0.003607     0.231465 17
     0.097044     0.233052 18
     0.025487     0.237516 19
     0.091756     0.247415 20
     0.097469     0.252448 21
     0.740274     0.360410 22
 
                       Excitation           Energy                Norm of
 Iteration 23         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.360409587         0.0017238             0.2088267
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37541.762                   Wall time [min]:  6219.381
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.445774     0.119679  1
     0.392714     0.120786  2
     0.085305     0.142087  3
     0.116102     0.157205  4
     0.059359     0.163423  5
     0.026226     0.170977  6
     0.064714     0.179382  7
     0.095028     0.187298  8
     0.087020     0.197009  9
     0.046447     0.200995 10
     0.028228     0.203484 11
     0.105133     0.205462 12
     0.006184     0.211048 13
     0.048218     0.217019 14
     0.168764     0.223532 15
     0.187012     0.225677 16
     0.065481     0.230968 17
     0.055532     0.230968 18
     0.094500     0.233416 19
     0.011618     0.236783 20
     0.092538     0.247210 21
     0.092411     0.252289 22
     0.739790     0.360804 23
 
                       Excitation           Energy                Norm of
 Iteration 24         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.360804111         0.0003945             0.2089578
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37567.422                   Wall time [min]:  6223.797
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.436202     0.113470  1
     0.310358     0.121993  2
     0.063682     0.142070  3
     0.055497     0.155165  4
     0.105841     0.161650  5
     0.032065     0.170981  6
     0.130052     0.176724  7
     0.016429     0.179801  8
     0.081106     0.187562  9
     0.125500     0.199940 10
     0.062231     0.202484 11
     0.047727     0.204219 12
     0.051219     0.208690 13
     0.076148     0.215415 14
     0.004162     0.217585 15
     0.071621     0.224203 16
     0.181206     0.226258 17
     0.008135     0.232132 18
     0.098593     0.233123 19
     0.024954     0.234795 20
     0.009031     0.238231 21
     0.077237     0.247375 22
     0.101102     0.254958 23
     0.738661     0.361256 24
 
                       Excitation           Energy                Norm of
 Iteration 25         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.361255793         0.0004517             0.2090649
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37593.089                   Wall time [min]:  6228.112
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.439482     0.112601  1
     0.289354     0.121742  2
     0.060565     0.142034  3
     0.055057     0.155120  4
     0.106097     0.161635  5
     0.048912     0.170796  6
     0.080891     0.173046  7
     0.094402     0.178085  8
     0.011608     0.181820  9
     0.055860     0.189148 10
     0.076745     0.202389 11
     0.033543     0.202389 12
     0.028732     0.204188 13
     0.047877     0.208678 14
     0.050919     0.216805 15
     0.095385     0.223950 16
     0.148125     0.226060 17
     0.170002     0.228437 18
     0.159476     0.232170 19
     0.101215     0.233096 20
     0.037970     0.235836 21
     0.043774     0.238636 22
     0.085639     0.247518 23
     0.117069     0.255294 24
     0.734354     0.361858 25
 
                       Excitation           Energy                Norm of
 Iteration 26         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.361858153         0.0006024             0.2098864
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37619.053                   Wall time [min]:  6232.493
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.437692     0.112330  1
     0.294279     0.121685  2
     0.059108     0.142028  3
     0.055724     0.155096  4
     0.106700     0.161611  5
     0.059588     0.170535  6
     0.051365     0.171935  7
     0.100798     0.177966  8
     0.014113     0.181764  9
     0.063447     0.188639 10
     0.029754     0.201750 11
     0.071593     0.202134 12
     0.015320     0.203698 13
     0.046695     0.208429 14
     0.051069     0.216803 15
     0.106510     0.222349 16
     0.021897     0.224772 17
     0.099237     0.226440 18
     0.162824     0.228593 19
     0.155738     0.232047 20
     0.057542     0.234128 21
     0.055411     0.235687 22
     0.019556     0.241682 23
     0.083853     0.247489 24
     0.115504     0.255781 25
     0.734240     0.361889 26
 
                       Excitation           Energy                Norm of
 Iteration 27         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.361889273         0.0000311             0.2098396
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37644.771                   Wall time [min]:  6236.867
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.422759     0.110815  1
     0.307048     0.121501  2
     0.053493     0.142022  3
     0.056329     0.155084  4
     0.112850     0.161332  5
     0.029916     0.167492  6
     0.001427     0.171519  7
     0.120393     0.177659  8
     0.009219     0.179283  9
     0.088686     0.186197 10
     0.076102     0.199531 11
     0.118529     0.202531 12
     0.047068     0.203628 13
     0.039673     0.208267 14
     0.051736     0.216785 15
     0.086437     0.220697 16
     0.019414     0.224765 17
     0.057857     0.225125 18
     0.141116     0.227187 19
     0.125295     0.232134 20
     0.050858     0.234184 21
     0.023689     0.235423 22
     0.092313     0.238179 23
     0.035693     0.243898 24
     0.070470     0.247428 25
     0.106293     0.256639 26
     0.734171     0.361942 27
 
                       Excitation           Energy                Norm of
 Iteration 28         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.361941904         0.0000526             0.2098803
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37670.478                   Wall time [min]:  6241.222
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.426503     0.110940  1
     0.309592     0.120939  2
     0.054189     0.141910  3
     0.052515     0.153905  4
     0.112756     0.161382  5
     0.028962     0.167440  6
     0.000224     0.171478  7
     0.120703     0.177615  8
     0.028636     0.178668  9
     0.090935     0.186059 10
     0.096521     0.198572 11
     0.116940     0.202507 12
     0.057263     0.203632 13
     0.005109     0.206838 14
     0.051730     0.216787 15
     0.087770     0.220274 16
     0.001569     0.224725 17
     0.065064     0.224913 18
     0.075589     0.225860 19
     0.046537     0.230871 20
     0.024755     0.234239 21
     0.071464     0.235434 22
     0.065771     0.237448 23
     0.124541     0.239100 24
     0.061352     0.247335 25
     0.227273     0.250581 26
     0.087749     0.256829 27
     0.723932     0.363636 28
 
                       Excitation           Energy                Norm of
 Iteration 29         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.363635968         0.0016941             0.2120146
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37696.693                   Wall time [min]:  6246.224
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.401830     0.108232  1
     0.323920     0.120718  2
     0.026958     0.141175  3
     0.050223     0.153967  4
     0.119042     0.161351  5
     0.024548     0.167434  6
     0.000535     0.171480  7
     0.114917     0.174505  8
     0.128361     0.177561  9
     0.116836     0.180844 10
     0.064754     0.193343 11
     0.130548     0.202631 12
     0.135185     0.203456 13
     0.040135     0.205987 14
     0.053222     0.216727 15
     0.009398     0.217889 16
     0.016525     0.224582 17
     0.070357     0.224919 18
     0.055352     0.225647 19
     0.004914     0.230666 20
     0.028622     0.233722 21
     0.090885     0.235299 22
     0.114244     0.237520 23
     0.141927     0.237709 24
     0.068211     0.247425 25
     0.189891     0.249309 26
     0.087356     0.253079 27
     0.084005     0.257635 28
     0.723224     0.363796 29
 
                       Excitation           Energy                Norm of
 Iteration 30         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.363796037         0.0001601             0.2121369
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37722.421                   Wall time [min]:  6250.600
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.399357     0.108116  1
     0.325983     0.120613  2
     0.026961     0.141175  3
     0.046320     0.153861  4
     0.120948     0.160652  5
     0.024482     0.167433  6
     0.007846     0.171331  7
     0.093165     0.173380  8
     0.129314     0.177548  9
     0.106305     0.180600 10
     0.037009     0.192749 11
     0.172271     0.201364 12
     0.041389     0.202751 13
     0.018628     0.205762 14
     0.053407     0.216727 15
     0.010116     0.217891 16
     0.058902     0.224065 17
     0.009559     0.225192 18
     0.062671     0.225192 19
     0.015292     0.226051 20
     0.077570     0.233083 21
     0.050969     0.234429 22
     0.048561     0.236628 23
     0.088926     0.237676 24
     0.065725     0.243414 25
     0.063151     0.247265 26
     0.209717     0.249554 27
     0.047472     0.254859 28
     0.084250     0.257735 29
     0.723234     0.363830 30
 
                       Excitation           Energy                Norm of
 Iteration 31         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.363829636         0.0000336             0.2123930
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37748.269                   Wall time [min]:  6254.942
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.410058     0.107641  1
     0.282201     0.118021  2
     0.016652     0.141193  3
     0.024507     0.153785  4
     0.098525     0.160357  5
     0.052255     0.167214  6
     0.035944     0.169949  7
     0.040232     0.172843  8
     0.162297     0.175925  9
     0.105616     0.180140 10
     0.113491     0.186076 11
     0.101797     0.193879 12
     0.052152     0.202976 13
     0.024400     0.202976 14
     0.007548     0.206074 15
     0.052894     0.216744 16
     0.083842     0.219860 17
     0.000709     0.223967 18
     0.018638     0.225157 19
     0.058575     0.226282 20
     0.053483     0.231965 21
     0.012350     0.234001 22
     0.029524     0.235265 23
     0.001553     0.237013 24
     0.079261     0.239137 25
     0.096973     0.247543 26
     0.038011     0.247543 27
     0.163506     0.248772 28
     0.032259     0.254852 29
     0.142169     0.258096 30
     0.722046     0.364061 31
 
                       Excitation           Energy                Norm of
 Iteration 32         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.364061283         0.0002316             0.2120743
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37773.864                   Wall time [min]:  6259.320
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.412685     0.107521  1
     0.260981     0.116845  2
     0.012091     0.141247  3
     0.004563     0.153825  4
     0.076754     0.160398  5
     0.055732     0.167202  6
     0.029490     0.169907  7
     0.077005     0.170376  8
     0.020246     0.173805  9
     0.180162     0.176215 10
     0.101504     0.180172 11
     0.152821     0.187480 12
     0.118242     0.193984 13
     0.002013     0.202866 14
     0.050522     0.205493 15
     0.023513     0.206811 16
     0.050931     0.216744 17
     0.080366     0.219883 18
     0.025332     0.224571 19
     0.023727     0.225570 20
     0.054580     0.232018 21
     0.005207     0.233661 22
     0.033654     0.234894 23
     0.009968     0.236649 24
     0.073191     0.238204 25
     0.002927     0.241017 26
     0.099168     0.248299 27
     0.217699     0.249511 28
     0.079218     0.254950 29
     0.015159     0.257703 30
     0.196837     0.257703 31
     0.717122     0.364483 32
 
                       Excitation           Energy                Norm of
 Iteration 33         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.364483130         0.0004218             0.2118675
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37799.421                   Wall time [min]:  6263.603
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.407890     0.106022  1
     0.256691     0.116872  2
     0.009425     0.141229  3
     0.002934     0.153837  4
     0.082125     0.160220  5
     0.058897     0.166827  6
     0.005133     0.169065  7
     0.085579     0.170480  8
     0.033965     0.172781  9
     0.179081     0.176187 10
     0.102136     0.180182 11
     0.158026     0.186720 12
     0.102128     0.193523 13
     0.002982     0.202861 14
     0.048292     0.205666 15
     0.030602     0.208494 16
     0.042678     0.209529 17
     0.064104     0.216637 18
     0.066743     0.221477 19
     0.013208     0.225264 20
     0.029418     0.225600 21
     0.057066     0.232295 22
     0.026406     0.234213 23
     0.005975     0.236272 24
     0.028526     0.237421 25
     0.078509     0.240294 26
     0.027435     0.241112 27
     0.059920     0.249127 28
     0.175888     0.250438 29
     0.051679     0.255051 30
     0.016338     0.258310 31
     0.189472     0.258310 32
     0.711150     0.366527 33
 
                       Excitation           Energy                Norm of
 Iteration 34         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.366527431         0.0020443             0.2124533
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37825.798                   Wall time [min]:  6268.571
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.407716     0.106017  1
     0.256480     0.116861  2
     0.009800     0.141219  3
     0.009813     0.153320  4
     0.075472     0.160254  5
     0.052349     0.166828  6
     0.057474     0.168117  7
     0.070280     0.169708  8
     0.033118     0.172794  9
     0.153246     0.175498 10
     0.094642     0.180204 11
     0.083115     0.185221 12
     0.179794     0.192009 13
     0.076426     0.197803 14
     0.051677     0.203523 15
     0.052903     0.204538 16
     0.036049     0.206369 17
     0.039302     0.216629 18
     0.081296     0.220985 19
     0.014706     0.224391 20
     0.016123     0.225511 21
     0.020093     0.231726 22
     0.061107     0.233723 23
     0.017135     0.234796 24
     0.026622     0.236597 25
     0.024866     0.237856 26
     0.048233     0.240759 27
     0.104346     0.242011 28
     0.048684     0.249086 29
     0.168102     0.250479 30
     0.046284     0.255047 31
     0.016800     0.258687 32
     0.182650     0.258687 33
     0.710587     0.366556 34
 
                       Excitation           Energy                Norm of
 Iteration 35         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.366556305         0.0000289             0.2123693
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37851.623                   Wall time [min]:  6272.939
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.407510     0.105033  1
     0.241974     0.116787  2
     0.018306     0.140917  3
     0.008649     0.153262  4
     0.078015     0.160071  5
     0.068280     0.166452  6
     0.064034     0.168058  7
     0.056579     0.168950  8
     0.045948     0.172625  9
     0.083604     0.173855 10
     0.091563     0.180212 11
     0.004338     0.183497 12
     0.212275     0.191959 13
     0.116848     0.197216 14
     0.063990     0.201040 15
     0.058280     0.205194 16
     0.053911     0.205935 17
     0.032013     0.214297 18
     0.041931     0.217953 19
     0.122798     0.222371 20
     0.016970     0.224386 21
     0.056248     0.225774 22
     0.086358     0.232862 23
     0.013273     0.234026 24
     0.028938     0.235788 25
     0.002407     0.236849 26
     0.037240     0.237942 27
     0.031107     0.240877 28
     0.101576     0.242197 29
     0.107700     0.249150 30
     0.177567     0.251545 31
     0.106636     0.255610 32
     0.005647     0.258782 33
     0.169031     0.258782 34
     0.697555     0.369843 35
 
                       Excitation           Energy                Norm of
 Iteration 36         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.369843129         0.0032868             0.2157853
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37877.920                   Wall time [min]:  6277.592
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.385435     0.098442  1
     0.197231     0.116736  2
     0.024473     0.140466  3
     0.026860     0.153598  4
     0.102442     0.159779  5
     0.070084     0.166272  6
     0.003100     0.166943  7
     0.035047     0.168928  8
     0.075298     0.171479  9
     0.080223     0.173781 10
     0.094649     0.180211 11
     0.010287     0.183424 12
     0.193553     0.191978 13
     0.071414     0.195975 14
     0.055509     0.201076 15
     0.091414     0.204945 16
     0.095981     0.205602 17
     0.084474     0.213541 18
     0.062742     0.216116 19
     0.045531     0.219958 20
     0.090253     0.224030 21
     0.052792     0.225772 22
     0.215711     0.231846 23
     0.063148     0.233669 24
     0.014834     0.233992 25
     0.054082     0.235783 26
     0.057615     0.237178 27
     0.006511     0.238222 28
     0.064554     0.241361 29
     0.000812     0.247231 30
     0.150914     0.249628 31
     0.005034     0.253235 32
     0.253502     0.257740 33
     0.113486     0.259623 34
     0.113788     0.259623 35
     0.673858     0.376187 36
 
                       Excitation           Energy                Norm of
 Iteration 37         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.376187225         0.0063441             0.2231309
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37903.874                   Wall time [min]:  6282.179
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.384702     0.098316  1
     0.197896     0.116734  2
     0.021571     0.140327  3
     0.033157     0.153518  4
     0.104139     0.159709  5
     0.044540     0.165832  6
     0.066302     0.166329  7
     0.034186     0.168887  8
     0.071943     0.171151  9
     0.081433     0.173701 10
     0.095219     0.179937 11
     0.018952     0.183085 12
     0.192921     0.191962 13
     0.068665     0.195933 14
     0.058933     0.200810 15
     0.102303     0.204990 16
     0.093369     0.205229 17
     0.097278     0.213235 18
     0.065181     0.216038 19
     0.049896     0.219324 20
     0.087497     0.223826 21
     0.058349     0.225368 22
     0.211082     0.231047 23
     0.194773     0.231936 24
     0.012632     0.234007 25
     0.054544     0.235774 26
     0.022807     0.236393 27
     0.045486     0.238172 28
     0.070580     0.241026 29
     0.032919     0.242612 30
     0.106858     0.247772 31
     0.070291     0.251357 32
     0.005986     0.253129 33
     0.235170     0.258729 34
     0.114338     0.260101 35
     0.084506     0.260101 36
     0.670890     0.376743 37
 
                       Excitation           Energy                Norm of
 Iteration 38         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.376743456         0.0005562             0.2232592
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37930.239                   Wall time [min]:  6287.097
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.384708     0.098316  1
     0.198104     0.116680  2
     0.021363     0.140215  3
     0.034074     0.153524  4
     0.104968     0.159631  5
     0.021978     0.165420  6
     0.070998     0.166250  7
     0.033207     0.168703  8
     0.071762     0.171092  9
     0.077214     0.173488 10
     0.099253     0.179292 11
     0.025834     0.182842 12
     0.189483     0.191914 13
     0.061829     0.195596 14
     0.062084     0.200792 15
     0.080398     0.205095 16
     0.003281     0.205095 17
     0.093565     0.213218 18
     0.085121     0.215258 19
     0.018670     0.217571 20
     0.071318     0.222220 21
     0.100912     0.223924 22
     0.136213     0.228724 23
     0.170684     0.231054 24
     0.126145     0.233359 25
     0.016266     0.234031 26
     0.002075     0.236355 27
     0.043164     0.236682 28
     0.068855     0.238820 29
     0.062308     0.241438 30
     0.081156     0.247460 31
     0.078034     0.251335 32
     0.006159     0.253139 33
     0.230828     0.257554 34
     0.117176     0.260121 35
     0.093043     0.260121 36
     0.057893     0.263886 37
     0.670576     0.376798 38
 
                       Excitation           Energy                Norm of
 Iteration 39         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.376797872         0.0000544             0.2232317
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37956.416                   Wall time [min]:  6291.420
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.385297     0.097071  1
     0.180389     0.116271  2
     0.027917     0.140151  3
     0.036442     0.153531  4
     0.099268     0.159521  5
     0.007714     0.165333  6
     0.076287     0.166081  7
     0.035151     0.168667  8
     0.068187     0.170931  9
     0.080441     0.173423 10
     0.098240     0.179101 11
     0.028879     0.182666 12
     0.158561     0.190690 13
     0.004871     0.194981 14
     0.072484     0.200683 15
     0.045637     0.204980 16
     0.016739     0.204980 17
     0.117749     0.212788 18
     0.083415     0.215263 19
     0.028430     0.217430 20
     0.086743     0.222102 21
     0.106556     0.223709 22
     0.140420     0.227777 23
     0.107071     0.230644 24
     0.168190     0.232561 25
     0.016157     0.234031 26
     0.042479     0.235189 27
     0.042998     0.236677 28
     0.068870     0.238821 29
     0.059764     0.241342 30
     0.081064     0.247462 31
     0.058343     0.250090 32
     0.103073     0.253949 33
     0.141233     0.257985 34
     0.165443     0.257985 35
     0.096754     0.259470 36
     0.181672     0.259470 37
     0.042999     0.263986 38
     0.665965     0.377838 39
 
                       Excitation           Energy                Norm of
 Iteration 40         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.377838379         0.0010405             0.2240506
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 37982.305                   Wall time [min]:  6295.791
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.384582     0.095984  1
     0.168914     0.116011  2
     0.029747     0.140169  3
     0.041588     0.153586  4
     0.108148     0.158930  5
     0.019944     0.163579  6
     0.074813     0.166064  7
     0.025275     0.168440  8
     0.053512     0.169898  9
     0.087130     0.173235 10
     0.098048     0.178886 11
     0.028853     0.182266 12
     0.113064     0.187574 13
     0.075431     0.194577 14
     0.024801     0.200054 15
     0.112043     0.204385 16
     0.045264     0.205357 17
     0.121799     0.212756 18
     0.075110     0.214881 19
     0.015044     0.217214 20
     0.055948     0.220768 21
     0.121189     0.223920 22
     0.030033     0.223920 23
     0.109957     0.229118 24
     0.108923     0.230937 25
     0.144973     0.233629 26
     0.037834     0.234166 27
     0.089036     0.235352 28
     0.053758     0.236569 29
     0.060329     0.241251 30
     0.080876     0.247464 31
     0.093530     0.249821 32
     0.142758     0.253622 33
     0.005005     0.253622 34
     0.207513     0.257449 35
     0.133645     0.259806 36
     0.152565     0.259806 37
     0.103476     0.263110 38
     0.073032     0.264086 39
     0.655650     0.380571 40
 
                       Excitation           Energy                Norm of
 Iteration 41         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.380571234         0.0027329             0.2267348
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 38008.470                   Wall time [min]:  6300.143
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.376032     0.091847  1
     0.148469     0.115879  2
     0.028893     0.140158  3
     0.054344     0.153769  4
     0.114886     0.158850  5
     0.019934     0.163570  6
     0.056981     0.165725  7
     0.010495     0.168336  8
     0.059635     0.169759  9
     0.078494     0.172931 10
     0.083189     0.178651 11
     0.025536     0.182280 12
     0.111640     0.187561 13
     0.061919     0.194400 14
     0.020126     0.200063 15
     0.099247     0.204305 16
     0.038248     0.205358 17
     0.157147     0.212539 18
     0.087600     0.214778 19
     0.011049     0.217049 20
     0.112309     0.220043 21
     0.070577     0.222978 22
     0.186260     0.224094 23
     0.216725     0.227274 24
     0.283481     0.229884 25
     0.071110     0.231033 26
     0.001627     0.234066 27
     0.010893     0.235123 28
     0.009676     0.236864 29
     0.041771     0.237508 30
     0.089279     0.241973 31
     0.087842     0.247435 32
     0.071354     0.251653 33
     0.004597     0.252797 34
     0.119388     0.253816 35
     0.215453     0.257436 36
     0.109335     0.260616 37
     0.127584     0.260616 38
     0.066891     0.263666 39
     0.074467     0.264034 40
     0.650188     0.382388 41
 
                       Excitation           Energy                Norm of
 Iteration 42         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.382388468         0.0018172             0.2285633
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 38035.163                   Wall time [min]:  6305.191
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.364534     0.088271  1
     0.134907     0.115808  2
     0.044316     0.139936  3
     0.070062     0.153722  4
     0.122265     0.158645  5
     0.017297     0.163518  6
     0.058481     0.165577  7
     0.009873     0.168334  8
     0.059838     0.169595  9
     0.075738     0.172895 10
     0.083396     0.178652 11
     0.024881     0.182282 12
     0.099806     0.187107 13
     0.067741     0.194410 14
     0.024085     0.200021 15
     0.103662     0.204296 16
     0.040600     0.205378 17
     0.159949     0.211468 18
     0.103728     0.214595 19
     0.002720     0.216877 20
     0.064913     0.218296 21
     0.054538     0.221625 22
     0.180203     0.224135 23
     0.102004     0.226085 24
     0.170042     0.230023 25
     0.083942     0.230516 26
     0.047899     0.231094 27
     0.024832     0.234145 28
     0.016294     0.235516 29
     0.003467     0.236994 30
     0.133077     0.238646 31
     0.074959     0.241974 32
     0.077932     0.247458 33
     0.047152     0.250604 34
     0.004072     0.252879 35
     0.193156     0.257571 36
     0.063786     0.259877 37
     0.105767     0.261103 38
     0.118232     0.261103 39
     0.019406     0.264036 40
     0.071418     0.264036 41
     0.644449     0.383995 42
 
                       Excitation           Energy                Norm of
 Iteration 43         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.383994571         0.0016061             0.2306864
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 38061.030                   Wall time [min]:  6309.506
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.363829     0.087995  1
     0.132109     0.115728  2
     0.045553     0.139930  3
     0.072333     0.153755  4
     0.122682     0.158570  5
     0.023106     0.163342  6
     0.053489     0.165305  7
     0.009852     0.168335  8
     0.058239     0.169542  9
     0.069578     0.172736 10
     0.083709     0.178651 11
     0.020803     0.182201 12
     0.102181     0.187088 13
     0.064203     0.194328 14
     0.021239     0.199976 15
     0.105507     0.204131 16
     0.049787     0.205241 17
     0.087236     0.210409 18
     0.153754     0.212251 19
     0.094202     0.214692 20
     0.009280     0.216936 21
     0.095263     0.219684 22
     0.146753     0.223633 23
     0.180473     0.223975 24
     0.287870     0.228748 25
     0.188386     0.229984 26
     0.126043     0.230775 27
     0.014543     0.234154 28
     0.024566     0.235088 29
     0.013117     0.236033 30
     0.006844     0.237127 31
     0.170833     0.241573 32
     0.161334     0.245897 33
     0.079061     0.250531 34
     0.066363     0.250531 35
     0.012500     0.252681 36
     0.003258     0.259292 37
     0.095866     0.260576 38
     0.152462     0.260576 39
     0.054005     0.263598 40
     0.089717     0.264085 41
     0.052556     0.272570 42
     0.640737     0.385153 43
 
                       Excitation           Energy                Norm of
 Iteration 44         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.385152606         0.0011580             0.2317484
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 38086.836                   Wall time [min]:  6313.868
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.361089     0.087177  1
     0.132808     0.115720  2
     0.046714     0.139922  3
     0.077315     0.153675  4
     0.123522     0.158482  5
     0.023255     0.163328  6
     0.053390     0.165302  7
     0.010054     0.168335  8
     0.058108     0.169530  9
     0.069600     0.172703 10
     0.083330     0.178641 11
     0.021778     0.182170 12
     0.102315     0.187087 13
     0.064631     0.194320 14
     0.020353     0.199971 15
     0.107236     0.204098 16
     0.049633     0.205237 17
     0.084023     0.209997 18
     0.154398     0.212250 19
     0.092769     0.214609 20
     0.003655     0.216872 21
     0.087725     0.219639 22
     0.124479     0.222635 23
     0.226732     0.224682 24
     0.255018     0.225264 25
     0.066061     0.229742 26
     0.032458     0.230585 27
     0.108517     0.233927 28
     0.036068     0.234259 29
     0.000203     0.235934 30
     0.045112     0.236536 31
     0.063149     0.238991 32
     0.176853     0.242032 33
     0.165198     0.246690 34
     0.015557     0.250923 35
     0.100134     0.250923 36
     0.054664     0.258125 37
     0.095566     0.260493 38
     0.148891     0.260493 39
     0.018569     0.262968 40
     0.089131     0.264099 41
     0.045781     0.269990 42
     0.038556     0.272796 43
     0.638853     0.385595 44
 
                       Excitation           Energy                Norm of
 Iteration 45         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.385594906         0.0004423             0.2321506
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 38112.723                   Wall time [min]:  6318.198
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.361471     0.086992  1
     0.132150     0.115702  2
     0.046039     0.139821  3
     0.077063     0.153612  4
     0.121431     0.158466  5
     0.022515     0.163228  6
     0.049647     0.165252  7
     0.010554     0.168335  8
     0.063246     0.169419  9
     0.068655     0.172692 10
     0.084556     0.178630 11
     0.022586     0.182168 12
     0.103101     0.186697 13
     0.065144     0.194321 14
     0.021192     0.199938 15
     0.103695     0.204029 16
     0.048128     0.205230 17
     0.093803     0.209788 18
     0.154713     0.212249 19
     0.092779     0.214290 20
     0.017777     0.215871 21
     0.088970     0.219613 22
     0.060996     0.221975 23
     0.231160     0.224192 24
     0.036505     0.224192 25
     0.021177     0.229927 26
     0.021926     0.229927 27
     0.018232     0.231643 28
     0.019546     0.234139 29
     0.142513     0.235907 30
     0.043491     0.235907 31
     0.067506     0.237265 32
     0.179232     0.242043 33
     0.242986     0.243476 34
     0.081671     0.247750 35
     0.016065     0.251042 36
     0.096474     0.251042 37
     0.042347     0.258182 38
     0.098011     0.260601 39
     0.139823     0.260601 40
     0.073976     0.263727 41
     0.070764     0.268755 42
     0.007539     0.271222 43
     0.026714     0.274597 44
     0.638603     0.385618 45
 
                       Excitation           Energy                Norm of
 Iteration 46         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.385618162         0.0000233             0.2322297
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 38138.787                   Wall time [min]:  6322.488
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.360094     0.086764  1
     0.131825     0.115702  2
     0.027364     0.137575  3
     0.089237     0.152426  4
     0.121042     0.158470  5
     0.021619     0.163188  6
     0.050501     0.165096  7
     0.007719     0.168258  8
     0.055722     0.169159  9
     0.063407     0.172693 10
     0.087415     0.178616 11
     0.021627     0.182169 12
     0.112603     0.185593 13
     0.028028     0.191507 14
     0.071602     0.195581 15
     0.008184     0.200316 16
     0.098834     0.203992 17
     0.047812     0.205240 18
     0.113115     0.210057 19
     0.132150     0.212630 20
     0.092696     0.214310 21
     0.004103     0.216722 22
     0.084315     0.219673 23
     0.060972     0.222009 24
     0.233176     0.224201 25
     0.030146     0.224201 26
     0.001499     0.229837 27
     0.025384     0.230242 28
     0.000448     0.232589 29
     0.013476     0.234166 30
     0.039625     0.235944 31
     0.137965     0.235944 32
     0.105644     0.237843 33
     0.176039     0.242024 34
     0.269158     0.244272 35
     0.001549     0.249099 36
     0.000046     0.251791 37
     0.091589     0.251791 38
     0.061238     0.259160 39
     0.078174     0.260374 40
     0.150240     0.260374 41
     0.079491     0.263866 42
     0.040092     0.270233 43
     0.044435     0.273351 44
     0.010332     0.274802 45
     0.638611     0.385646 46
 
                       Excitation           Energy                Norm of
 Iteration 47         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.385645977         0.0000278             0.2322530
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 38165.813                   Wall time [min]:  6327.551
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.350034     0.085074  1
     0.129994     0.115710  2
     0.043460     0.137152  3
     0.120454     0.151819  4
     0.117056     0.157434  5
     0.014058     0.163185  6
     0.057931     0.164962  7
     0.007618     0.168222  8
     0.055837     0.169161  9
     0.065397     0.172610 10
     0.085709     0.178652 11
     0.006802     0.181820 12
     0.088290     0.183666 13
     0.064696     0.190532 14
     0.000306     0.192630 15
     0.079712     0.198352 16
     0.055177     0.203180 17
     0.020253     0.203867 18
     0.065203     0.205081 19
     0.171836     0.210766 20
     0.083974     0.214332 21
     0.010018     0.215094 22
     0.084471     0.219329 23
     0.017188     0.221050 24
     0.019583     0.224050 25
     0.232159     0.224050 26
     0.017712     0.228880 27
     0.002500     0.229890 28
     0.004662     0.231974 29
     0.025575     0.234129 30
     0.160673     0.235772 31
     0.026086     0.235772 32
     0.091577     0.236196 33
     0.047022     0.239737 34
     0.117754     0.244364 35
     0.178990     0.244364 36
     0.006528     0.249160 37
     0.027945     0.252148 38
     0.088602     0.252148 39
     0.118330     0.260011 40
     0.121066     0.260011 41
     0.098057     0.261195 42
     0.060911     0.264372 43
     0.054012     0.270947 44
     0.031255     0.273648 45
     0.011738     0.275096 46
     0.638568     0.385843 47
 
                       Excitation           Energy                Norm of
 Iteration 48         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.385843325         0.0001973             0.2325211
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 38191.848                   Wall time [min]:  6331.888
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.344451     0.083664  1
     0.125535     0.115679  2
     0.044972     0.137160  3
     0.134261     0.151536  4
     0.117401     0.157415  5
     0.023791     0.162916  6
     0.010152     0.163690  7
     0.020441     0.168036  8
     0.065298     0.168929  9
     0.062044     0.172584 10
     0.094799     0.178491 11
     0.006264     0.181815 12
     0.090403     0.183640 13
     0.072720     0.190346 14
     0.005431     0.192061 15
     0.030242     0.196837 16
     0.113984     0.200563 17
     0.051336     0.203940 18
     0.053161     0.205561 19
     0.045779     0.205779 20
     0.175283     0.210982 21
     0.089746     0.214691 22
     0.060714     0.216922 23
     0.154898     0.220195 24
     0.175188     0.222050 25
     0.018765     0.223703 26
     0.097519     0.227362 27
     0.004657     0.228761 28
     0.032556     0.231349 29
     0.077667     0.233246 30
     0.041516     0.234451 31
     0.038711     0.236002 32
     0.121667     0.236002 33
     0.153193     0.239824 34
     0.246548     0.240980 35
     0.027324     0.244516 36
     0.045591     0.248834 37
     0.052647     0.250889 38
     0.090095     0.250889 39
     0.053181     0.257304 40
     0.131390     0.259860 41
     0.066391     0.259860 42
     0.113316     0.262587 43
     0.020874     0.264653 44
     0.060991     0.271525 45
     0.014896     0.274056 46
     0.011349     0.275214 47
     0.638131     0.386193 48
 
                       Excitation           Energy                Norm of
 Iteration 49         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.386192681         0.0003494             0.2327390
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 38217.687                   Wall time [min]:  6336.206
 
 Calculate sigma vector for root 15
 
 Overlap with the target guess and the eigenvalue:
     0.344797     0.083463  1
     0.125508     0.115679  2
     0.044773     0.137096  3
     0.133137     0.151407  4
     0.114324     0.157414  5
     0.022583     0.162769  6
     0.009279     0.163682  7
     0.038880     0.167910  8
     0.062048     0.168680  9
     0.058421     0.172384 10
     0.098141     0.178462 11
     0.002122     0.181791 12
     0.093427     0.183414 13
     0.072625     0.190373 14
     0.021245     0.191647 15
     0.026239     0.196851 16
     0.117557     0.200541 17
     0.072872     0.203506 18
     0.051028     0.205649 19
     0.045196     0.205865 20
     0.014924     0.205865 21
     0.147029     0.211904 22
     0.111182     0.215519 23
     0.107670     0.219398 24
     0.044063     0.221244 25
     0.108445     0.223779 26
     0.198725     0.225672 27
     0.008030     0.228744 28
     0.001647     0.231279 29
     0.003951     0.231279 30
     0.044357     0.233918 31
     0.053659     0.235502 32
     0.031799     0.235574 33
     0.017273     0.239595 34
     0.247337     0.240917 35
     0.231686     0.241371 36
     0.092050     0.247681 37
     0.157016     0.249266 38
     0.030914     0.252250 39
     0.115858     0.252250 40
     0.001900     0.259163 41
     0.128206     0.259163 42
     0.018854     0.261875 43
     0.093710     0.262620 44
     0.002765     0.264969 45
     0.053995     0.272789 46
     0.004512     0.274233 47
     0.009550     0.277182 48
     0.637912     0.386364 49
 
                       Excitation           Energy                Norm of
 Iteration 50         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 15           0.386363766         0.0001711             0.2329271
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 38243.670                   Wall time [min]:  6340.506
 
 ERROR : Convergence not achieved in                     50  iterations!
 
 The micro iteration of pre-optimization has converged in 49 steps.
 
 
 ============================================================================
 
 The macro iteration of pre-optimization has converged in 50 steps!
 
 Starting DF-LR-CC2 iteration for root 15
 
 Iteration   1
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.899267383        -0.0160316             0.2425401
 ============================================================================
 CPU time [min]: 38269.715                   Wall time [min]:  6344.924
 
 Iteration   2
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.001984692        -0.1027173             0.1687323
 ============================================================================
 CPU time [min]: 38295.365                   Wall time [min]:  6349.264
 
 Iteration   3
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.022180565        -0.0201959             0.1371888
 ============================================================================
 CPU time [min]: 38321.023                   Wall time [min]:  6353.547
 
 Iteration   4
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.093071629        -0.0708911             0.1198104
 ============================================================================
 CPU time [min]: 38346.801                   Wall time [min]:  6357.954
 
 Iteration   5
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.102293257        -0.0092216             0.1099058
 ============================================================================
 CPU time [min]: 38372.387                   Wall time [min]:  6362.279
 
 Iteration   6
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.110928166        -0.0086349             0.1122353
 ============================================================================
 CPU time [min]: 38397.860                   Wall time [min]:  6366.589
 
 Iteration   7
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.092926988         0.0180012             0.1062864
 ============================================================================
 CPU time [min]: 38423.149                   Wall time [min]:  6370.889
 
 Iteration   8
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.080678594         0.0122484             0.1170117
 ============================================================================
 CPU time [min]: 38448.613                   Wall time [min]:  6375.186
 
 Iteration   9
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.091140184        -0.0104616             0.1170543
 ============================================================================
 CPU time [min]: 38473.878                   Wall time [min]:  6379.429
 
 Iteration  10
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.071228987         0.0199112             0.1002381
 ============================================================================
 CPU time [min]: 38499.984                   Wall time [min]:  6384.381
 
 Iteration  11
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.074827617        -0.0035986             0.1031793
 ============================================================================
 CPU time [min]: 38525.192                   Wall time [min]:  6388.639
 
 Iteration  12
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.114398002        -0.0395704             0.1006597
 ============================================================================
 CPU time [min]: 38551.419                   Wall time [min]:  6393.582
 
 Iteration  13
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.084299178         0.0300988             0.0863047
 ============================================================================
 CPU time [min]: 38577.373                   Wall time [min]:  6398.392
 
 Iteration  14
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.102950234        -0.0186511             0.1004240
 ============================================================================
 CPU time [min]: 38602.665                   Wall time [min]:  6402.748
 
 Iteration  15
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.119810803        -0.0168606             0.0908515
 ============================================================================
 CPU time [min]: 38628.392                   Wall time [min]:  6407.156
 
 Iteration  16
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.094532462         0.0252783             0.1025579
 ============================================================================
 CPU time [min]: 38653.929                   Wall time [min]:  6411.651
 
 
 Final result in atomic units for root 15:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total LR-CC2 energy:           -7714.094532462125
 CC2 excitation energy:             0.175067058880
 Spin multiplicity:                 1
 
 ============================================================================
 
 Oscillator strength is not implemented for CC2 method!
 Retrieve a J_ai^Q fitted MO integral list...
 Retrieve a J_ij^Q fitted MO integral list in upper triangle form...
 Retrieve a J_ab^Q fitted MO integral list in upper triangle form...
 Unpack the upper triangle lists
 
 Starting DF-CC2 iteration for root 16
 
 Iteration   1
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.223138520        -6.5316836             0.3746662
 ============================================================================
 CPU time [min]: 38667.511                   Wall time [min]:  6414.169
 
 Iteration   2
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.507993431        -0.2848549             0.2315460
 ============================================================================
 CPU time [min]: 38681.216                   Wall time [min]:  6416.688
 
 Iteration   3
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.879752121        -0.3717587             0.1438849
 ============================================================================
 CPU time [min]: 38694.509                   Wall time [min]:  6418.924
 
 Iteration   4
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.165148106        -0.2853960             0.0703048
 ============================================================================
 CPU time [min]: 38707.794                   Wall time [min]:  6421.172
 
 Iteration   5
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.154645690         0.0105024             0.0486930
 ============================================================================
 CPU time [min]: 38721.219                   Wall time [min]:  6423.539
 
 Iteration   6
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.249825000        -0.0951793             0.0308063
 ============================================================================
 CPU time [min]: 38734.542                   Wall time [min]:  6425.795
 
 Iteration   7
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.198461557         0.0513634             0.0307780
 ============================================================================
 CPU time [min]: 38747.873                   Wall time [min]:  6428.031
 
 Iteration   8
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.226126165        -0.0276646             0.0211931
 ============================================================================
 CPU time [min]: 38761.307                   Wall time [min]:  6430.296
 
 Iteration   9
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.239885800        -0.0137596             0.0159785
 ============================================================================
 CPU time [min]: 38774.797                   Wall time [min]:  6432.766
 
 Iteration  10
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.247526608        -0.0076408             0.0132646
 ============================================================================
 CPU time [min]: 38788.135                   Wall time [min]:  6435.025
 
 Iteration  11
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.253380781        -0.0058542             0.0101458
 ============================================================================
 CPU time [min]: 38801.417                   Wall time [min]:  6437.265
 
 Iteration  12
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.260434419        -0.0070536             0.0063157
 ============================================================================
 CPU time [min]: 38815.191                   Wall time [min]:  6440.032
 
 Iteration  13
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265097706        -0.0046633             0.0030400
 ============================================================================
 CPU time [min]: 38828.668                   Wall time [min]:  6442.333
 
 Iteration  14
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266729176        -0.0016315             0.0015421
 ============================================================================
 CPU time [min]: 38842.181                   Wall time [min]:  6444.669
 
 Iteration  15
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267271447        -0.0005423             0.0010327
 ============================================================================
 CPU time [min]: 38855.583                   Wall time [min]:  6446.962
 
 Iteration  16
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267150150         0.0001213             0.0007043
 ============================================================================
 CPU time [min]: 38869.534                   Wall time [min]:  6449.819
 
 Iteration  17
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267258334        -0.0001082             0.0005291
 ============================================================================
 CPU time [min]: 38883.576                   Wall time [min]:  6452.713
 
 Iteration  18
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267209364         0.0000490             0.0004182
 ============================================================================
 CPU time [min]: 38896.836                   Wall time [min]:  6454.984
 
 Iteration  19
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267298239        -0.0000889             0.0003709
 ============================================================================
 CPU time [min]: 38910.289                   Wall time [min]:  6457.321
 
 Iteration  20
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267313951        -0.0000157             0.0003480
 ============================================================================
 CPU time [min]: 38923.690                   Wall time [min]:  6459.607
 
 Iteration  21
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267311688         0.0000023             0.0002786
 ============================================================================
 CPU time [min]: 38937.182                   Wall time [min]:  6461.971
 
 Iteration  22
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267297884         0.0000138             0.0002177
 ============================================================================
 CPU time [min]: 38950.445                   Wall time [min]:  6464.210
 
 Iteration  23
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267311538        -0.0000137             0.0001458
 ============================================================================
 CPU time [min]: 38963.769                   Wall time [min]:  6466.453
 
 Iteration  24
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267302246         0.0000093             0.0001169
 ============================================================================
 CPU time [min]: 38977.075                   Wall time [min]:  6468.692
 
 Iteration  25
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267296476         0.0000058             0.0000964
 ============================================================================
 CPU time [min]: 38990.459                   Wall time [min]:  6471.029
 
 Iteration  26
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267283393         0.0000131             0.0000731
 ============================================================================
 CPU time [min]: 39003.752                   Wall time [min]:  6473.289
 
 Iteration  27
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267280792         0.0000026             0.0000562
 ============================================================================
 CPU time [min]: 39017.662                   Wall time [min]:  6476.198
 
 Iteration  28
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267283225        -0.0000024             0.0000358
 ============================================================================
 CPU time [min]: 39031.028                   Wall time [min]:  6478.426
 
 Iteration  29
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267292881        -0.0000097             0.0000200
 ============================================================================
 CPU time [min]: 39044.446                   Wall time [min]:  6480.654
 
 Iteration  30
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267297950        -0.0000051             0.0000121
 ============================================================================
 CPU time [min]: 39057.878                   Wall time [min]:  6482.937
 
 Iteration  31
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267299205        -0.0000013             0.0000083
 ============================================================================
 CPU time [min]: 39071.233                   Wall time [min]:  6485.185
 
 Iteration  32
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267299634        -0.0000004             0.0000062
 ============================================================================
 CPU time [min]: 39084.509                   Wall time [min]:  6487.446
 
 Iteration  33
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267300400        -0.0000008             0.0000053
 ============================================================================
 CPU time [min]: 39097.782                   Wall time [min]:  6489.689
 
 Iteration  34
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267300713        -0.0000003             0.0000048
 ============================================================================
 CPU time [min]: 39111.062                   Wall time [min]:  6491.949
 
 Iteration  35
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267300122         0.0000006             0.0000042
 ============================================================================
 CPU time [min]: 39124.486                   Wall time [min]:  6494.293
 
 Iteration  36
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267298541         0.0000016             0.0000034
 ============================================================================
 CPU time [min]: 39137.875                   Wall time [min]:  6496.514
 
 Iteration  37
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267297945         0.0000006             0.0000030
 ============================================================================
 CPU time [min]: 39151.377                   Wall time [min]:  6498.910
 
 Iteration  38
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267298031        -0.0000001             0.0000022
 ============================================================================
 CPU time [min]: 39164.602                   Wall time [min]:  6501.174
 
 Iteration  39
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267298594        -0.0000006             0.0000016
 ============================================================================
 CPU time [min]: 39178.117                   Wall time [min]:  6503.520
 
 Iteration  40
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267298953        -0.0000004             0.0000012
 ============================================================================
 CPU time [min]: 39191.374                   Wall time [min]:  6505.787
 
 Iteration  41
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267299157        -0.0000002             0.0000009
 ============================================================================
 CPU time [min]: 39204.694                   Wall time [min]:  6508.037
 
 The CC2 iteration has converged in 41 steps.
 
 Final result in atomic units for root 16:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total MP2 energy:              -7713.223138519921
 MP2 correlation energy:           -6.531683593091
 Total CC2 energy:              -7714.267299156902
 CC2 correlation energy:           -7.575844230072
 
 ============================================================================
 
 Calculate intermediates and store those on disk
 for excited state calculations...
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 ============================================================================
 
 Projection
 
 Overlap of the k-th CIS EV with the previous second order method EVs:
  0.055810    1
 -0.027545    2
 -0.003398    3
  0.070022    4
  0.062356    5
  0.032385    6
  0.017485    7
 -0.043154    8
  0.046546    9
 -0.057809   10
  0.099360   11
 -0.012664   12
 -0.057342   13
  0.128025   14
  0.028291   15
 
 Second order method overlap matrix:
   1.0000000  -0.0390694  -0.0002319  -0.0069252  -0.0144578   0.0250626   0.0080949   0.0032420   0.0018413   0.0001879   0.0492100   0.0072753   0.0107491  -0.0215966  -0.0049241
  -0.0390694   1.0000000   0.0040512   0.0040154   0.0053004   0.0445719  -0.0033417   0.0078101  -0.0100023   0.0000360  -0.0163927  -0.0005821  -0.0025471   0.0055915  -0.0009723
  -0.0002319   0.0040512   1.0000000   0.0046876   0.0211970   0.0171967   0.1017540  -0.0843365   0.0321121  -0.1243661   0.0290000  -0.1159331  -0.0252605  -0.0812919  -0.0654316
  -0.0069252   0.0040154   0.0046876   1.0000000   0.5090275   0.2416813  -0.0140304  -0.4152321   0.0556351  -0.2103349   0.1679201   0.0689753  -0.5987012   0.4656178   0.1480772
  -0.0144578   0.0053004   0.0211970   0.5090275   1.0000000   0.2905122  -0.1039775  -0.6544305  -0.0439521  -0.3442118   0.1876656   0.1445630  -0.6566403   0.4862805   0.2602136
   0.0250626   0.0445719   0.0171967   0.2416813   0.2905122   1.0000000   0.0285315  -0.2046565   0.0381960  -0.1426806   0.0937995  -0.0166437  -0.3157763   0.2290234   0.1346918
   0.0080949  -0.0033417   0.1017540  -0.0140304  -0.1039775   0.0285315   1.0000000   0.1238315   0.1982407  -0.1604446  -0.0945952  -0.0506304  -0.1104803  -0.0701586   0.0259236
   0.0032420   0.0078101  -0.0843365  -0.4152321  -0.6544305  -0.2046565   0.1238315   1.0000000   0.0299060   0.0914250  -0.1213906   0.0516399   0.6201421  -0.3857736  -0.2472135
   0.0018413  -0.0100023   0.0321121   0.0556351  -0.0439521   0.0381960   0.1982407   0.0299060   1.0000000  -0.1271811  -0.0761412  -0.3530328  -0.0502802  -0.2446402  -0.1258472
   0.0001879   0.0000360  -0.1243661  -0.2103349  -0.3442118  -0.1426806  -0.1604446   0.0914250  -0.1271811   1.0000000   0.0246324   0.1109272   0.0461157  -0.0413297  -0.0083854
   0.0492100  -0.0163927   0.0290000   0.1679201   0.1876656   0.0937995  -0.0945952  -0.1213906  -0.0761412   0.0246324   1.0000000   0.3500153  -0.1431255   0.2935524   0.2138496
   0.0072753  -0.0005821  -0.1159331   0.0689753   0.1445630  -0.0166437  -0.0506304   0.0516399  -0.3530328   0.1109272   0.3500153   1.0000000  -0.0192852   0.3379591   0.4739257
   0.0107491  -0.0025471  -0.0252605  -0.5987012  -0.6566403  -0.3157763  -0.1104803   0.6201421  -0.0502802   0.0461157  -0.1431255  -0.0192852   1.0000000  -0.5700955  -0.2230909
  -0.0215966   0.0055915  -0.0812919   0.4656178   0.4862805   0.2290234  -0.0701586  -0.3857736  -0.2446402  -0.0413297   0.2935524   0.3379591  -0.5700955   1.0000000   0.4767771
  -0.0049241  -0.0009723  -0.0654316   0.1480772   0.2602136   0.1346918   0.0259236  -0.2472135  -0.1258472  -0.0083854   0.2138496   0.4739257  -0.2230909   0.4767771   1.0000000
 
 Calculate pre-optimized initial guesses for cc2 calculations
 Incore algorithm
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.328012  1
 
 Threshold for this macro iteration:   0.1782972337
 
                       Excitation           Energy                Norm of
 Iteration  1         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.328011942         0.1782972             0.1419051
 ============================================================================
  1/ 1 states have converged.
 
 CPU time [min]: 39244.751                   Wall time [min]:  6514.857
 
 
 The micro iteration of pre-optimization has converged in  1 steps.
 
 
 ============================================================================
 Restart
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.275414  1
 
 Threshold for this macro iteration:   0.0525983748
 
                       Excitation           Energy                Norm of
 Iteration  2         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.275413567        -0.0525984             0.1686091
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 39271.312                   Wall time [min]:  6519.374
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.260863     0.100079  1
     0.824216     0.307965  2
 
                       Excitation           Energy                Norm of
 Iteration  3         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.307965015         0.0325514             0.1705867
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 39298.519                   Wall time [min]:  6524.562
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.037753     0.062039  1
     0.259854     0.100647  2
     0.820797     0.308004  3
 
                       Excitation           Energy                Norm of
 Iteration  4         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.308004068         0.0000391             0.1692688
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 39325.160                   Wall time [min]:  6529.177
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.030072     0.060273  1
     0.154826     0.093415  2
     0.315960     0.153601  3
     0.727074     0.330307  4
 
                       Excitation           Energy                Norm of
 Iteration  5         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.330306535         0.0223025             0.2019977
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 39352.045                   Wall time [min]:  6533.910
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.025607     0.060141  1
     0.146850     0.093560  2
     0.148078     0.154027  3
     0.121184     0.154027  4
     0.724111     0.334410  5
 
                       Excitation           Energy                Norm of
 Iteration  6         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.334409522         0.0041030             0.2023089
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 39378.716                   Wall time [min]:  6538.413
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.025063     0.060099  1
     0.146678     0.093598  2
     0.121324     0.145520  3
     0.043448     0.152262  4
     0.288913     0.180431  5
     0.708871     0.339202  6
 
                       Excitation           Energy                Norm of
 Iteration  7         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.339201835         0.0047923             0.2097981
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 39405.416                   Wall time [min]:  6542.908
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.025407     0.060046  1
     0.145170     0.093313  2
     0.072838     0.126140  3
     0.003795     0.150580  4
     0.051561     0.152560  5
     0.285860     0.180789  6
     0.707441     0.339153  7
 
                       Excitation           Energy                Norm of
 Iteration  8         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.339153475        -0.0000484             0.2103395
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 39432.124                   Wall time [min]:  6547.446
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.024929     0.059982  1
     0.139916     0.092473  2
     0.093632     0.111337  3
     0.006529     0.132995  4
     0.007165     0.150465  5
     0.231150     0.162822  6
     0.211011     0.199460  7
     0.697931     0.340029  8
 
                       Excitation           Energy                Norm of
 Iteration  9         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.340028730         0.0008753             0.2123747
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 39458.894                   Wall time [min]:  6551.993
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.024416     0.059893  1
     0.138290     0.091637  2
     0.093988     0.111329  3
     0.006440     0.131528  4
     0.017546     0.150079  5
     0.207569     0.159961  6
     0.263269     0.193562  7
     0.030312     0.219945  8
     0.688547     0.342551  9
 
                       Excitation           Energy                Norm of
 Iteration 10         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.342551115         0.0025224             0.2152031
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 39485.383                   Wall time [min]:  6556.489
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.024590     0.059891  1
     0.137467     0.091627  2
     0.096878     0.109456  3
     0.000400     0.130948  4
     0.010696     0.149851  5
     0.158781     0.156814  6
     0.258796     0.180684  7
     0.189748     0.199820  8
     0.033101     0.220189  9
     0.688928     0.342805 10
 
                       Excitation           Energy                Norm of
 Iteration 11         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.342804650         0.0002535             0.2157134
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 39512.033                   Wall time [min]:  6561.010
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.024434     0.059839  1
     0.131614     0.090853  2
     0.107796     0.105364  3
     0.004571     0.130853  4
     0.070848     0.149316  5
     0.167879     0.153315  6
     0.139278     0.177299  7
     0.194483     0.187684  8
     0.202681     0.199725  9
     0.048650     0.221257 10
     0.686490     0.343616 11
 
                       Excitation           Energy                Norm of
 Iteration 12         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.343616185         0.0008115             0.2174476
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 39538.586                   Wall time [min]:  6565.487
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.019187     0.059451  1
     0.129723     0.088133  2
     0.113945     0.104334  3
     0.000531     0.130554  4
     0.055537     0.147211  5
     0.191659     0.153899  6
     0.008851     0.176380  7
     0.271807     0.178916  8
     0.158532     0.199330  9
     0.045649     0.210975 10
     0.048148     0.220944 11
     0.683547     0.345153 12
 
                       Excitation           Energy                Norm of
 Iteration 13         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.345152565         0.0015364             0.2191273
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 39565.193                   Wall time [min]:  6570.005
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.015282     0.059190  1
     0.132054     0.087114  2
     0.114727     0.104141  3
     0.001031     0.130405  4
     0.041655     0.145750  5
     0.190471     0.153854  6
     0.107762     0.173827  7
     0.276855     0.178570  8
     0.021469     0.188593  9
     0.178864     0.200211 10
     0.035322     0.210875 11
     0.038571     0.221007 12
     0.673838     0.348955 13
 
                       Excitation           Energy                Norm of
 Iteration 14         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.348954921         0.0038024             0.2234514
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 39592.002                   Wall time [min]:  6574.623
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.015327     0.059190  1
     0.130324     0.086780  2
     0.110206     0.103952  3
     0.000400     0.129643  4
     0.031892     0.145346  5
     0.185908     0.153434  6
     0.131533     0.171120  7
     0.117779     0.173651  8
     0.284158     0.180912  9
     0.055323     0.200573 10
     0.106390     0.200573 11
     0.085005     0.215688 12
     0.002216     0.224004 13
     0.662793     0.352523 14
 
                       Excitation           Energy                Norm of
 Iteration 15         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.352522933         0.0035680             0.2276699
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 39618.675                   Wall time [min]:  6579.196
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.015704     0.059188  1
     0.126956     0.084546  2
     0.110136     0.103959  3
     0.000380     0.129643  4
     0.022449     0.145199  5
     0.166828     0.150980  6
     0.104715     0.165904  7
     0.121113     0.173564  8
     0.047011     0.175681  9
     0.268098     0.183831 10
     0.173719     0.200763 11
     0.136323     0.204735 12
     0.054037     0.224636 13
     0.126707     0.234605 14
     0.655407     0.354420 15
 
                       Excitation           Energy                Norm of
 Iteration 16         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.354419647         0.0018967             0.2313213
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 39645.346                   Wall time [min]:  6583.711
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.015925     0.059138  1
     0.123954     0.083927  2
     0.109724     0.104094  3
     0.001335     0.129573  4
     0.021666     0.145204  5
     0.171018     0.150974  6
     0.131265     0.164461  7
     0.143317     0.171922  8
     0.017536     0.175644  9
     0.111071     0.176526 10
     0.264397     0.198122 11
     0.066293     0.201211 12
     0.005019     0.217023 13
     0.055588     0.225396 14
     0.161710     0.236644 15
     0.647340     0.356440 16
 
                       Excitation           Energy                Norm of
 Iteration 17         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.356440067         0.0020204             0.2355660
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 39671.999                   Wall time [min]:  6588.302
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.015466     0.059066  1
     0.123734     0.083802  2
     0.109956     0.104041  3
     0.001920     0.128913  4
     0.018908     0.145028  5
     0.173859     0.151086  6
     0.122979     0.163057  7
     0.099661     0.172081  8
     0.080570     0.174130  9
     0.077414     0.176098 10
     0.263496     0.196148 11
     0.042762     0.201251 12
     0.055708     0.210147 13
     0.001863     0.219416 14
     0.054702     0.225507 15
     0.162929     0.237057 16
     0.647278     0.356460 17
 
                       Excitation           Energy                Norm of
 Iteration 18         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.356459932         0.0000199             0.2355603
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 39698.519                   Wall time [min]:  6592.840
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.015153     0.058955  1
     0.123369     0.083709  2
     0.110193     0.103979  3
     0.001985     0.128815  4
     0.015722     0.144913  5
     0.174877     0.151144  6
     0.128178     0.162511  7
     0.026484     0.172659  8
     0.008842     0.172659  9
     0.103046     0.175917 10
     0.214878     0.192207 11
     0.088045     0.199545 12
     0.111000     0.205862 13
     0.086457     0.209823 14
     0.013880     0.221897 15
     0.058110     0.225563 16
     0.165323     0.237047 17
     0.647192     0.356439 18
 
                       Excitation           Energy                Norm of
 Iteration 19         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.356438524        -0.0000214             0.2356267
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 39725.168                   Wall time [min]:  6597.315
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.011889     0.058783  1
     0.128422     0.083199  2
     0.109815     0.103471  3
     0.001323     0.128731  4
     0.001413     0.143859  5
     0.159084     0.150574  6
     0.177003     0.161373  7
     0.149605     0.169968  8
     0.015061     0.172451  9
     0.125298     0.175781 10
     0.198900     0.192115 11
     0.124984     0.197515 12
     0.028976     0.202171 13
     0.013766     0.208327 14
     0.095980     0.212001 15
     0.021129     0.224284 16
     0.062114     0.226046 17
     0.175320     0.237348 18
     0.644816     0.357994 19
 
                       Excitation           Energy                Norm of
 Iteration 20         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.357994376         0.0015559             0.2365558
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 39751.646                   Wall time [min]:  6601.780
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.012026     0.058779  1
     0.128322     0.083198  2
     0.110028     0.103453  3
     0.001214     0.128721  4
     0.000049     0.143706  5
     0.164931     0.150817  6
     0.156504     0.157297  7
     0.098114     0.170168  8
     0.050983     0.170396  9
     0.129369     0.175284 10
     0.199678     0.192092 11
     0.106536     0.197313 12
     0.048384     0.200746 13
     0.050788     0.202194 14
     0.096162     0.211998 15
     0.031766     0.221487 16
     0.022660     0.224128 17
     0.034610     0.228756 18
     0.197437     0.239780 19
     0.638648     0.359920 20
 
                       Excitation           Energy                Norm of
 Iteration 21         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.359919703         0.0019253             0.2388266
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 39778.189                   Wall time [min]:  6606.270
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.011792     0.058760  1
     0.128520     0.083174  2
     0.110050     0.103444  3
     0.001222     0.128720  4
     0.008006     0.142702  5
     0.171582     0.151109  6
     0.191121     0.154166  7
     0.099586     0.170172  8
     0.054059     0.170398  9
     0.117339     0.174555 10
     0.202827     0.192042 11
     0.107742     0.197236 12
     0.048407     0.200745 13
     0.048485     0.201993 14
     0.094916     0.211815 15
     0.026469     0.214574 16
     0.025762     0.223888 17
     0.022801     0.228277 18
     0.019633     0.228277 19
     0.194154     0.240603 20
     0.638646     0.359929 21
 
                       Excitation           Energy                Norm of
 Iteration 22         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.359929422         0.0000097             0.2388228
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 39804.990                   Wall time [min]:  6610.804
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.011604     0.058740  1
     0.128734     0.083066  2
     0.109934     0.103432  3
     0.001669     0.128700  4
     0.009751     0.137210  5
     0.068153     0.146969  6
     0.166186     0.150851  7
     0.043782     0.166902  8
     0.168670     0.170120  9
     0.098337     0.173136 10
     0.216028     0.190108 11
     0.088514     0.197140 12
     0.031276     0.198941 13
     0.046935     0.200769 14
     0.051698     0.202856 15
     0.096284     0.211970 16
     0.004203     0.224069 17
     0.039553     0.225572 18
     0.004860     0.228055 19
     0.010182     0.228055 20
     0.188958     0.246056 21
     0.638486     0.359967 22
 
                       Excitation           Energy                Norm of
 Iteration 23         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.359966846         0.0000374             0.2388275
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 39831.696                   Wall time [min]:  6615.314
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.011241     0.058738  1
     0.131963     0.082856  2
     0.110699     0.102925  3
     0.001673     0.128700  4
     0.009247     0.137131  5
     0.068067     0.146963  6
     0.156425     0.150568  7
     0.141185     0.162651  8
     0.028975     0.167770  9
     0.161830     0.172085 10
     0.214427     0.189455 11
     0.095342     0.192433 12
     0.071690     0.198664 13
     0.051223     0.200801 14
     0.056045     0.201295 15
     0.137557     0.205685 16
     0.039009     0.213987 17
     0.001008     0.223950 18
     0.021865     0.227793 19
     0.042321     0.228639 20
     0.086224     0.234779 21
     0.188744     0.247369 22
     0.635725     0.361213 23
 
                       Excitation           Energy                Norm of
 Iteration 24         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.361213291         0.0012464             0.2401023
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 39858.140                   Wall time [min]:  6619.843
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.009956     0.058664  1
     0.133618     0.082192  2
     0.109254     0.102760  3
     0.001187     0.128676  4
     0.007576     0.137183  5
     0.066963     0.146937  6
     0.155078     0.150600  7
     0.133697     0.156706  8
     0.000681     0.166614  9
     0.078783     0.170190 10
     0.146917     0.189093 11
     0.104015     0.192355 12
     0.041654     0.196866 13
     0.055579     0.198492 14
     0.007700     0.201107 15
     0.065609     0.201662 16
     0.177910     0.207642 17
     0.070587     0.214023 18
     0.019042     0.224514 19
     0.003099     0.227901 20
     0.041091     0.228812 21
     0.171751     0.242160 22
     0.185200     0.247391 23
     0.624172     0.364510 24
 
                       Excitation           Energy                Norm of
 Iteration 25         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.364509951         0.0032967             0.2447587
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 39884.947                   Wall time [min]:  6624.449
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.008625     0.058632  1
     0.138936     0.081690  2
     0.104293     0.100905  3
     0.002408     0.128628  4
     0.007861     0.136843  5
     0.030989     0.144240  6
     0.053943     0.146022  7
     0.201416     0.152091  8
     0.012491     0.166521  9
     0.091089     0.170257 10
     0.171644     0.179606 11
     0.069974     0.192300 12
     0.060403     0.196901 13
     0.020197     0.196901 14
     0.043476     0.200985 15
     0.060403     0.201347 16
     0.112936     0.206463 17
     0.165772     0.211504 18
     0.042542     0.224320 19
     0.063310     0.227624 20
     0.006662     0.227915 21
     0.115813     0.234048 22
     0.130350     0.242264 23
     0.164842     0.248193 24
     0.623283     0.365095 25
 
                       Excitation           Energy                Norm of
 Iteration 26         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.365095256         0.0005853             0.2453364
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 39912.144                   Wall time [min]:  6629.396
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.007862     0.058589  1
     0.140425     0.081421  2
     0.102442     0.100549  3
     0.002228     0.128614  4
     0.007290     0.136480  5
     0.035457     0.144228  6
     0.053033     0.145682  7
     0.210711     0.152241  8
     0.013456     0.166525  9
     0.126918     0.170617 10
     0.154136     0.174285 11
     0.034743     0.185017 12
     0.071632     0.196710 13
     0.018535     0.196710 14
     0.075618     0.200708 15
     0.069184     0.200828 16
     0.098454     0.206358 17
     0.162030     0.211480 18
     0.133914     0.213078 19
     0.045458     0.224744 20
     0.081135     0.227673 21
     0.012557     0.228074 22
     0.117686     0.234700 23
     0.154599     0.243091 24
     0.155740     0.248155 25
     0.620785     0.365808 26
 
                       Excitation           Energy                Norm of
 Iteration 27         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.365808104         0.0007128             0.2464979
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 39939.538                   Wall time [min]:  6634.413
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.008157     0.058538  1
     0.140842     0.081437  2
     0.103528     0.100231  3
     0.000428     0.128331  4
     0.005156     0.136964  5
     0.011106     0.142481  6
     0.007735     0.142481  7
     0.219775     0.152726  8
     0.004504     0.166576  9
     0.076093     0.170069 10
     0.103859     0.170069 11
     0.036465     0.183755 12
     0.017991     0.187205 13
     0.071492     0.197434 14
     0.136964     0.198944 15
     0.052127     0.201225 16
     0.107872     0.202751 17
     0.065178     0.207833 18
     0.110072     0.211525 19
     0.022293     0.217668 20
     0.068692     0.226895 21
     0.100720     0.228808 22
     0.099825     0.228997 23
     0.096760     0.235495 24
     0.132837     0.243273 25
     0.185019     0.252431 26
     0.621450     0.365794 27
 
                       Excitation           Energy                Norm of
 Iteration 28         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.365794303        -0.0000138             0.2464050
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 39966.209                   Wall time [min]:  6638.907
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.007844     0.058520  1
     0.142059     0.081395  2
     0.102558     0.099498  3
     0.000072     0.128305  4
     0.005257     0.136788  5
     0.007398     0.141988  6
     0.008469     0.141988  7
     0.225235     0.153003  8
     0.086909     0.163953  9
     0.025670     0.168274 10
     0.011149     0.168634 11
     0.063539     0.183895 12
     0.072826     0.184778 13
     0.182297     0.194807 14
     0.092284     0.197584 15
     0.013154     0.200588 16
     0.067507     0.200588 17
     0.121037     0.203702 18
     0.118107     0.211087 19
     0.017527     0.216815 20
     0.025236     0.217677 21
     0.061546     0.227043 22
     0.001325     0.228996 23
     0.098351     0.228996 24
     0.097713     0.235586 25
     0.131641     0.243687 26
     0.184903     0.252430 27
     0.621000     0.365937 28
 
                       Excitation           Energy                Norm of
 Iteration 29         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.365937010         0.0001427             0.2465756
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 39993.634                   Wall time [min]:  6644.008
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.007915     0.058490  1
     0.140183     0.081233  2
     0.104468     0.099062  3
     0.000330     0.128292  4
     0.001167     0.136901  5
     0.012079     0.140166  6
     0.017452     0.141903  7
     0.219316     0.152523  8
     0.082726     0.163999  9
     0.018322     0.168387 10
     0.020872     0.168387 11
     0.014727     0.182889 12
     0.082616     0.184238 13
     0.149335     0.191093 14
     0.073678     0.197397 15
     0.128188     0.199029 16
     0.053932     0.201225 17
     0.094321     0.202393 18
     0.124731     0.211003 19
     0.032553     0.215389 20
     0.001835     0.217231 21
     0.028488     0.217684 22
     0.060677     0.227134 23
     0.000063     0.229162 24
     0.096892     0.229162 25
     0.094514     0.235866 26
     0.182874     0.245374 27
     0.116098     0.255344 28
     0.618726     0.366829 29
 
                       Excitation           Energy                Norm of
 Iteration 30         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.366828870         0.0008919             0.2474725
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 40020.791                   Wall time [min]:  6648.800
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.008168     0.058388  1
     0.139748     0.081208  2
     0.105200     0.098838  3
     0.000421     0.128291  4
     0.001983     0.136843  5
     0.012381     0.140176  6
     0.016773     0.141854  7
     0.209584     0.152211  8
     0.035736     0.161484  9
     0.014815     0.167995 10
     0.047138     0.167995 11
     0.008008     0.181169 12
     0.082438     0.184239 13
     0.155513     0.191218 14
     0.132668     0.193547 15
     0.086261     0.197254 16
     0.145794     0.199042 17
     0.044933     0.201082 18
     0.060521     0.204194 19
     0.125106     0.211021 20
     0.000856     0.217240 21
     0.024347     0.217367 22
     0.012021     0.222087 23
     0.037453     0.228068 24
     0.008749     0.229030 25
     0.074999     0.229030 26
     0.088381     0.236053 27
     0.194695     0.246242 28
     0.085532     0.255576 29
     0.616302     0.367601 30
 
                       Excitation           Energy                Norm of
 Iteration 31         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.367601465         0.0007726             0.2485347
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 40047.777                   Wall time [min]:  6653.472
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.008170     0.058388  1
     0.139975     0.081206  2
     0.105465     0.098742  3
     0.000532     0.128230  4
     0.001774     0.136809  5
     0.013280     0.140642  6
     0.014230     0.141055  7
     0.201217     0.152063  8
     0.005261     0.159643  9
     0.047731     0.167714 10
     0.044105     0.167714 11
     0.009202     0.181167 12
     0.060888     0.183530 13
     0.036822     0.190221 14
     0.051947     0.190221 15
     0.084911     0.196157 16
     0.130570     0.198672 17
     0.012527     0.200091 18
     0.033957     0.201493 19
     0.047874     0.206459 20
     0.125695     0.211106 21
     0.021443     0.217351 22
     0.037625     0.218394 23
     0.015469     0.225311 24
     0.008040     0.228829 25
     0.078517     0.228829 26
     0.068605     0.229061 27
     0.071128     0.236604 28
     0.222925     0.248186 29
     0.039376     0.257190 30
     0.616379     0.367599 31
 
                       Excitation           Energy                Norm of
 Iteration 32         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.367599282        -0.0000022             0.2485406
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 40074.458                   Wall time [min]:  6657.960
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.008213     0.058385  1
     0.139967     0.081198  2
     0.105522     0.098742  3
     0.000829     0.128108  4
     0.001953     0.136851  5
     0.011499     0.139983  6
     0.014365     0.141331  7
     0.199878     0.152044  8
     0.005707     0.159291  9
     0.052345     0.167640 10
     0.046219     0.167640 11
     0.030810     0.179222 12
     0.012380     0.182353 13
     0.095303     0.183953 14
     0.123452     0.190826 15
     0.003599     0.196875 16
     0.077444     0.196875 17
     0.001224     0.200096 18
     0.052481     0.201463 19
     0.116163     0.205373 20
     0.138798     0.210550 21
     0.014594     0.215567 22
     0.034949     0.218394 23
     0.019217     0.225337 24
     0.067121     0.227004 25
     0.001542     0.229115 26
     0.068329     0.229115 27
     0.015012     0.234214 28
     0.049440     0.237647 29
     0.243002     0.249948 30
     0.025415     0.257167 31
     0.613810     0.368321 32
 
                       Excitation           Energy                Norm of
 Iteration 33         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.368320661         0.0007214             0.2492683
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 40101.051                   Wall time [min]:  6662.449
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.008222     0.058384  1
     0.139959     0.081196  2
     0.105522     0.098739  3
     0.001015     0.127854  4
     0.001975     0.136847  5
     0.011188     0.139827  6
     0.014496     0.141407  7
     0.200070     0.152041  8
     0.005216     0.159277  9
     0.060609     0.167578 10
     0.048842     0.167578 11
     0.058075     0.175842 12
     0.009969     0.181068 13
     0.102004     0.183985 14
     0.111564     0.190517 15
     0.078758     0.195066 16
     0.078131     0.196655 17
     0.048514     0.199825 18
     0.066000     0.201115 19
     0.110666     0.204395 20
     0.139209     0.210513 21
     0.015805     0.215516 22
     0.033880     0.218330 23
     0.015443     0.225242 24
     0.056787     0.226482 25
     0.001765     0.229205 26
     0.049951     0.229205 27
     0.041130     0.232144 28
     0.045163     0.234531 29
     0.046957     0.240631 30
     0.241941     0.250574 31
     0.046651     0.257313 32
     0.613141     0.368539 33
 
                       Excitation           Energy                Norm of
 Iteration 34         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.368538861         0.0002182             0.2495598
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 40128.239                   Wall time [min]:  6667.242
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.006945     0.058260  1
     0.141005     0.080970  2
     0.104475     0.098592  3
     0.001086     0.127849  4
     0.011721     0.137623  5
     0.019067     0.139589  6
     0.020448     0.140197  7
     0.193113     0.151199  8
     0.029162     0.159230  9
     0.108589     0.166102 10
     0.042741     0.168493 11
     0.069658     0.168493 12
     0.001747     0.179533 13
     0.003326     0.180792 14
     0.105483     0.187674 15
     0.087745     0.192303 16
     0.021997     0.197321 17
     0.043167     0.197321 18
     0.050320     0.201002 19
     0.164969     0.203162 20
     0.138252     0.209970 21
     0.025616     0.213331 22
     0.032825     0.218326 23
     0.001742     0.222035 24
     0.024713     0.225846 25
     0.045810     0.226833 26
     0.060122     0.228314 27
     0.048517     0.231646 28
     0.000748     0.232386 29
     0.049053     0.234642 30
     0.067740     0.242153 31
     0.229689     0.252285 32
     0.098712     0.256563 33
     0.609812     0.369424 34
 
                       Excitation           Energy                Norm of
 Iteration 35         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.369423718         0.0008849             0.2507713
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 40155.201                   Wall time [min]:  6671.761
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.006967     0.058261  1
     0.139752     0.080919  2
     0.104185     0.098626  3
     0.001094     0.127845  4
     0.010751     0.137052  5
     0.018697     0.139387  6
     0.019009     0.139560  7
     0.184207     0.150949  8
     0.056025     0.158902  9
     0.101241     0.163254 10
     0.075315     0.168152 11
     0.026075     0.168152 12
     0.008612     0.177762 13
     0.019108     0.180570 14
     0.105312     0.187613 15
     0.050502     0.191633 16
     0.072395     0.194500 17
     0.069443     0.197375 18
     0.057498     0.198988 19
     0.165344     0.203035 20
     0.137186     0.209874 21
     0.008133     0.212854 22
     0.043785     0.217679 23
     0.000697     0.221184 24
     0.027825     0.225596 25
     0.050873     0.226926 26
     0.066180     0.228297 27
     0.062277     0.231030 28
     0.001278     0.232381 29
     0.049229     0.234623 30
     0.066474     0.242147 31
     0.009963     0.244434 32
     0.238403     0.252554 33
     0.124537     0.256576 34
     0.607747     0.370288 35
 
                       Excitation           Energy                Norm of
 Iteration 36         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.370288346         0.0008646             0.2516243
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 40183.350                   Wall time [min]:  6677.591
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.007082     0.058240  1
     0.139629     0.080914  2
     0.104493     0.098570  3
     0.001123     0.127842  4
     0.011368     0.137273  5
     0.016228     0.138775  6
     0.017444     0.139584  7
     0.170331     0.150610  8
     0.063719     0.157709  9
     0.096180     0.163182 10
     0.073255     0.168124 11
     0.021667     0.168124 12
     0.005230     0.177202 13
     0.019297     0.180563 14
     0.099851     0.187415 15
     0.067287     0.191643 16
     0.093608     0.194099 17
     0.074346     0.197260 18
     0.053292     0.198779 19
     0.165977     0.203033 20
     0.087020     0.210057 21
     0.007932     0.210057 22
     0.005245     0.212990 23
     0.035565     0.217999 24
     0.012642     0.222360 25
     0.035628     0.225603 26
     0.053330     0.226753 27
     0.064100     0.228075 28
     0.080703     0.232066 29
     0.055361     0.233689 30
     0.062665     0.234473 31
     0.068512     0.242149 32
     0.004990     0.244606 33
     0.239906     0.252455 34
     0.110174     0.257271 35
     0.606772     0.370703 36
 
                       Excitation           Energy                Norm of
 Iteration 37         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.370702811         0.0004145             0.2523191
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 40210.447                   Wall time [min]:  6682.227
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.007326     0.058227  1
     0.140026     0.080911  2
     0.104892     0.098186  3
     0.001157     0.127840  4
     0.001425     0.137411  5
     0.013838     0.137411  6
     0.015230     0.139363  7
     0.163562     0.150577  8
     0.056073     0.156562  9
     0.044974     0.162105 10
     0.002153     0.168192 11
     0.045517     0.168192 12
     0.004150     0.175135 13
     0.023400     0.180529 14
     0.069596     0.186191 15
     0.141300     0.190616 16
     0.082223     0.193494 17
     0.018925     0.195457 18
     0.030037     0.198989 19
     0.138242     0.201364 20
     0.067252     0.210062 21
     0.075776     0.210062 22
     0.044603     0.210581 23
     0.016649     0.216541 24
     0.037435     0.217957 25
     0.012031     0.222356 26
     0.035241     0.225604 27
     0.058984     0.227278 28
     0.071051     0.228169 29
     0.010349     0.233530 30
     0.013308     0.234664 31
     0.004158     0.241117 32
     0.054900     0.244535 33
     0.005937     0.244535 34
     0.230492     0.252040 35
     0.011049     0.261797 36
     0.604234     0.371604 37
 
                       Excitation           Energy                Norm of
 Iteration 38         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.371603926         0.0009011             0.2532528
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 40237.718                   Wall time [min]:  6687.159
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.007468     0.058183  1
     0.140024     0.080911  2
     0.104820     0.097844  3
     0.000738     0.127817  4
     0.001757     0.137358  5
     0.013794     0.137358  6
     0.016061     0.139160  7
     0.153655     0.150293  8
     0.066117     0.155805  9
     0.033417     0.161434 10
     0.030599     0.167829 11
     0.037091     0.168910 12
     0.018354     0.172442 13
     0.024494     0.180523 14
     0.070388     0.186234 15
     0.149802     0.190489 16
     0.065017     0.192592 17
     0.020653     0.194213 18
     0.028725     0.198998 19
     0.126444     0.201230 20
     0.110104     0.206996 21
     0.112948     0.210006 22
     0.048214     0.210551 23
     0.039710     0.215239 24
     0.012809     0.216587 25
     0.055707     0.218862 26
     0.020705     0.222497 27
     0.034041     0.225638 28
     0.063196     0.227379 29
     0.079659     0.228279 30
     0.011169     0.233485 31
     0.033988     0.236026 32
     0.010731     0.241542 33
     0.022704     0.244599 34
     0.199133     0.246184 35
     0.155757     0.255229 36
     0.069083     0.268618 37
     0.603529     0.371796 38
 
                       Excitation           Energy                Norm of
 Iteration 39         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.371796078         0.0001922             0.2537504
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 40265.402                   Wall time [min]:  6692.360
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.007175     0.058159  1
     0.139136     0.080653  2
     0.105312     0.097831  3
     0.000384     0.127690  4
     0.013347     0.136886  5
     0.003275     0.136886  6
     0.016096     0.139369  7
     0.150383     0.150125  8
     0.066822     0.155804  9
     0.013728     0.159608 10
     0.028361     0.167841 11
     0.037668     0.168853 12
     0.020379     0.172372 13
     0.015443     0.180330 14
     0.072999     0.186212 15
     0.156340     0.190315 16
     0.081212     0.191814 17
     0.042722     0.193817 18
     0.018431     0.198813 19
     0.127061     0.200893 20
     0.094058     0.205930 21
     0.115881     0.209658 22
     0.021958     0.210359 23
     0.031280     0.215350 24
     0.004424     0.215850 25
     0.041112     0.217885 26
     0.023056     0.221307 27
     0.044685     0.225461 28
     0.083733     0.226169 29
     0.075217     0.228130 30
     0.045896     0.228843 31
     0.037884     0.235348 32
     0.017097     0.238500 33
     0.030897     0.244539 34
     0.191911     0.246343 35
     0.111846     0.254487 36
     0.073776     0.254487 37
     0.076436     0.277763 38
     0.603606     0.371820 39
 
                       Excitation           Energy                Norm of
 Iteration 40         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.371819892         0.0000238             0.2536733
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 40292.274                   Wall time [min]:  6696.889
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.006890     0.058022  1
     0.139064     0.080653  2
     0.104667     0.097579  3
     0.000987     0.127626  4
     0.008230     0.136682  5
     0.003891     0.136682  6
     0.010854     0.139296  7
     0.140425     0.149512  8
     0.079902     0.155289  9
     0.020116     0.158719 10
     0.017897     0.166866 11
     0.091402     0.168552 12
     0.011439     0.171692 13
     0.038696     0.179725 14
     0.078428     0.185485 15
     0.028457     0.187919 16
     0.155348     0.190129 17
     0.061561     0.193595 18
     0.018124     0.198814 19
     0.093250     0.199988 20
     0.111812     0.205207 21
     0.078865     0.209347 22
     0.128045     0.209628 23
     0.013834     0.212391 24
     0.029449     0.215448 25
     0.009776     0.215798 26
     0.044348     0.217902 27
     0.025864     0.221262 28
     0.037462     0.225387 29
     0.065079     0.226230 30
     0.051187     0.228234 31
     0.036904     0.230864 32
     0.000461     0.238098 33
     0.054209     0.244032 34
     0.025148     0.244649 35
     0.187342     0.246702 36
     0.118890     0.254763 37
     0.057512     0.254763 38
     0.113238     0.280977 39
     0.600596     0.372556 40
 
                       Excitation           Energy                Norm of
 Iteration 41         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.372555691         0.0007358             0.2550484
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 40319.256                   Wall time [min]:  6701.426
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.011230     0.057319  1
     0.140889     0.080520  2
     0.104618     0.097325  3
     0.000229     0.127440  4
     0.001746     0.135650  5
     0.011858     0.135650  6
     0.009785     0.138069  7
     0.123877     0.149151  8
     0.121120     0.154139  9
     0.020216     0.158732 10
     0.018977     0.165966 11
     0.121223     0.167971 12
     0.008575     0.171862 13
     0.038146     0.179337 14
     0.062463     0.184375 15
     0.081144     0.186279 16
     0.066420     0.188810 17
     0.011398     0.193202 18
     0.074861     0.197717 19
     0.110684     0.199675 20
     0.110761     0.205594 21
     0.008053     0.205594 22
     0.126277     0.209636 23
     0.016580     0.212347 24
     0.023491     0.214107 25
     0.008082     0.216189 26
     0.039624     0.216189 27
     0.038166     0.221020 28
     0.033452     0.222916 29
     0.063399     0.226146 30
     0.054233     0.226499 31
     0.050515     0.230051 32
     0.019804     0.232500 33
     0.000137     0.238091 34
     0.049213     0.244134 35
     0.024676     0.246449 36
     0.176514     0.246449 37
     0.130848     0.255307 38
     0.016568     0.255307 39
     0.140654     0.287582 40
     0.598524     0.373601 41
 
                       Excitation           Energy                Norm of
 Iteration 42         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.373600772         0.0010451             0.2565718
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 40346.321                   Wall time [min]:  6706.199
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.012958     0.057054  1
     0.142672     0.080445  2
     0.105484     0.097014  3
     0.001372     0.127342  4
     0.016479     0.132982  5
     0.004969     0.136920  6
     0.016624     0.136920  7
     0.132092     0.149100  8
     0.122740     0.153828  9
     0.021347     0.158649 10
     0.003462     0.165879 11
     0.122438     0.167948 12
     0.016654     0.171122 13
     0.043399     0.179446 14
     0.069233     0.183199 15
     0.101551     0.186482 16
     0.065457     0.188735 17
     0.012833     0.193193 18
     0.078361     0.196222 19
     0.101269     0.199189 20
     0.101600     0.200476 21
     0.106302     0.205185 22
     0.047513     0.207768 23
     0.124017     0.209660 24
     0.025934     0.212626 25
     0.030683     0.215487 26
     0.043090     0.216500 27
     0.018912     0.218334 28
     0.027796     0.222415 29
     0.061018     0.224737 30
     0.006979     0.224737 31
     0.042176     0.226519 32
     0.049445     0.229883 33
     0.044831     0.237597 34
     0.174066     0.242075 35
     0.039107     0.244196 36
     0.017980     0.246237 37
     0.107391     0.248573 38
     0.099421     0.255625 39
     0.148172     0.263685 40
     0.217132     0.294492 41
     0.591158     0.375103 42
 
                       Excitation           Energy                Norm of
 Iteration 43         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.375103495         0.0015027             0.2596802
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 40374.160                   Wall time [min]:  6711.553
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.013114     0.056549  1
     0.142185     0.080359  2
     0.105049     0.097012  3
     0.000203     0.127306  4
     0.016733     0.132873  5
     0.015929     0.136772  6
     0.004646     0.136772  7
     0.128867     0.149009  8
     0.124068     0.153822  9
     0.020630     0.158635 10
     0.002639     0.165896 11
     0.122857     0.167923 12
     0.024105     0.170858 13
     0.057311     0.178302 14
     0.070145     0.183144 15
     0.058116     0.186213 16
     0.079353     0.187555 17
     0.014344     0.193185 18
     0.066485     0.195085 19
     0.107369     0.198968 20
     0.099022     0.200093 21
     0.097166     0.204968 22
     0.051253     0.207775 23
     0.108124     0.209126 24
     0.071946     0.210017 25
     0.025743     0.212645 26
     0.047578     0.216191 27
     0.046656     0.216339 28
     0.033099     0.220445 29
     0.008910     0.223687 30
     0.040685     0.223687 31
     0.018976     0.226052 32
     0.041861     0.226589 33
     0.090110     0.237377 34
     0.184914     0.240744 35
     0.004583     0.243854 36
     0.031155     0.245052 37
     0.112460     0.248218 38
     0.022449     0.251087 39
     0.010896     0.260427 40
     0.160767     0.267034 41
     0.279019     0.300270 42
     0.581028     0.378073 43
 
                       Excitation           Energy                Norm of
 Iteration 44         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.378072803         0.0029693             0.2638031
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 40401.314                   Wall time [min]:  6716.093
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.014504     0.056405  1
     0.143205     0.080309  2
     0.104746     0.096726  3
     0.000289     0.127317  4
     0.015547     0.132526  5
     0.015232     0.136529  6
     0.007820     0.136529  7
     0.124496     0.148773  8
     0.125938     0.153806  9
     0.020814     0.158626 10
     0.002659     0.165894 11
     0.071466     0.168222 12
     0.031912     0.169340 13
     0.054622     0.178206 14
     0.074518     0.183068 15
     0.055631     0.186080 16
     0.092469     0.187463 17
     0.013833     0.193162 18
     0.066634     0.195090 19
     0.091963     0.196569 20
     0.057885     0.199106 21
     0.121876     0.204208 22
     0.021113     0.207593 23
     0.020769     0.209340 24
     0.034955     0.209411 25
     0.067241     0.211360 26
     0.029850     0.215370 27
     0.044447     0.216439 28
     0.041757     0.219116 29
     0.013433     0.222666 30
     0.035341     0.223456 31
     0.010433     0.223456 32
     0.009038     0.226186 33
     0.017088     0.227870 34
     0.085192     0.237319 35
     0.173047     0.240817 36
     0.036339     0.245043 37
     0.057477     0.245486 38
     0.059719     0.249640 39
     0.055294     0.258768 40
     0.140505     0.266847 41
     0.108423     0.271619 42
     0.313202     0.302135 43
     0.570830     0.381480 44
 
                       Excitation           Energy                Norm of
 Iteration 45         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.381480115         0.0034073             0.2679142
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 40429.069                   Wall time [min]:  6721.358
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.014703     0.056384  1
     0.143302     0.080285  2
     0.104681     0.096720  3
     0.000275     0.127318  4
     0.015655     0.132404  5
     0.015647     0.136423  6
     0.006809     0.136423  7
     0.125223     0.148756  8
     0.124861     0.153768  9
     0.021004     0.158625 10
     0.007500     0.164867 11
     0.050771     0.167461 12
     0.011192     0.169411 13
     0.089673     0.176847 14
     0.061942     0.182811 15
     0.098833     0.185273 16
     0.075484     0.185812 17
     0.016205     0.192982 18
     0.069094     0.195056 19
     0.086576     0.196524 20
     0.007713     0.199657 21
     0.049200     0.200605 22
     0.110829     0.205670 23
     0.016946     0.209204 24
     0.071475     0.209204 25
     0.014475     0.210304 26
     0.026029     0.213470 27
     0.028679     0.215379 28
     0.055381     0.217823 29
     0.047513     0.218962 30
     0.023831     0.223897 31
     0.034733     0.223897 32
     0.032111     0.225812 33
     0.019336     0.226568 34
     0.024659     0.231759 35
     0.082494     0.237284 36
     0.172565     0.241043 37
     0.043003     0.245051 38
     0.043496     0.246402 39
     0.059891     0.249668 40
     0.051102     0.258849 41
     0.135060     0.266986 42
     0.111490     0.271838 43
     0.319369     0.302663 44
     0.569136     0.381933 45
 
                       Excitation           Energy                Norm of
 Iteration 46         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.381933133         0.0004530             0.2684616
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 40456.148                   Wall time [min]:  6725.893
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.014725     0.056384  1
     0.143172     0.080281  2
     0.105132     0.096671  3
     0.002427     0.126652  4
     0.015732     0.132070  5
     0.016235     0.136380  6
     0.006370     0.136380  7
     0.120304     0.148651  8
     0.126333     0.153736  9
     0.020844     0.158581 10
     0.006443     0.164758 11
     0.006651     0.166534 12
     0.042165     0.168109 13
     0.092158     0.176773 14
     0.063657     0.182851 15
     0.001568     0.185516 16
     0.092182     0.185516 17
     0.038403     0.193095 18
     0.020519     0.193095 19
     0.084305     0.196281 20
     0.037636     0.199198 21
     0.055902     0.200739 22
     0.102917     0.205461 23
     0.085023     0.208956 24
     0.026278     0.208956 25
     0.005568     0.210129 26
     0.031647     0.212280 27
     0.034668     0.215451 28
     0.049451     0.217389 29
     0.056705     0.218603 30
     0.010864     0.223596 31
     0.030944     0.223596 32
     0.025804     0.225629 33
     0.011637     0.226088 34
     0.013606     0.231670 35
     0.059860     0.231670 36
     0.074189     0.239152 37
     0.170890     0.240996 38
     0.038555     0.245121 39
     0.053594     0.246917 40
     0.050219     0.250704 41
     0.059233     0.259344 42
     0.133757     0.267064 43
     0.110060     0.271838 44
     0.321577     0.302851 45
     0.568290     0.382299 46
 
                       Excitation           Energy                Norm of
 Iteration 47         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.382298776         0.0003656             0.2689625
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 40483.481                   Wall time [min]:  6730.431
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.014219     0.056373  1
     0.144804     0.080131  2
     0.103516     0.096269  3
     0.002285     0.126599  4
     0.014014     0.131586  5
     0.006644     0.136351  6
     0.016070     0.136351  7
     0.120313     0.148644  8
     0.125281     0.153728  9
     0.016108     0.158369 10
     0.012232     0.164766 11
     0.010965     0.166884 12
     0.034202     0.167625 13
     0.091536     0.176631 14
     0.064105     0.182836 15
     0.002983     0.185539 16
     0.095072     0.185539 17
     0.010077     0.191046 18
     0.019201     0.193015 19
     0.083467     0.196311 20
     0.073229     0.199086 21
     0.032272     0.199086 22
     0.091495     0.201558 23
     0.096648     0.205477 24
     0.081961     0.208793 25
     0.120920     0.209615 26
     0.052095     0.210523 27
     0.034941     0.212274 28
     0.030825     0.215675 29
     0.049113     0.217430 30
     0.057204     0.218618 31
     0.021418     0.224014 32
     0.037643     0.224014 33
     0.020193     0.225580 34
     0.001242     0.226298 35
     0.011060     0.231719 36
     0.088778     0.235190 37
     0.113177     0.240875 38
     0.044027     0.240875 39
     0.044493     0.245140 40
     0.042764     0.247934 41
     0.055393     0.251321 42
     0.068284     0.259435 43
     0.097733     0.268115 44
     0.132223     0.273019 45
     0.329372     0.303239 46
     0.566456     0.382916 47
 
                       Excitation           Energy                Norm of
 Iteration 48         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.382916444         0.0006177             0.2698789
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 40510.433                   Wall time [min]:  6734.952
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.013830     0.056354  1
     0.145572     0.080000  2
     0.101419     0.095993  3
     0.001525     0.126559  4
     0.012745     0.131564  5
     0.007426     0.136269  6
     0.015506     0.136269  7
     0.114145     0.148488  8
     0.134307     0.153647  9
     0.019794     0.158229 10
     0.021500     0.164995 11
     0.024799     0.165578 12
     0.097289     0.167924 13
     0.093517     0.171705 14
     0.059568     0.182659 15
     0.086917     0.183684 16
     0.062270     0.186028 17
     0.097867     0.188854 18
     0.042881     0.192194 19
     0.041100     0.195696 20
     0.042616     0.195696 21
     0.055331     0.199876 22
     0.004236     0.199876 23
     0.087893     0.204105 24
     0.121770     0.205580 25
     0.041577     0.209178 26
     0.092999     0.209609 27
     0.047142     0.211999 28
     0.025193     0.214289 29
     0.041861     0.217225 30
     0.047757     0.218494 31
     0.021127     0.223191 32
     0.008541     0.224302 33
     0.032885     0.224302 34
     0.006664     0.226218 35
     0.019361     0.230218 36
     0.032756     0.235242 37
     0.072993     0.235242 38
     0.165050     0.241069 39
     0.025650     0.244726 40
     0.046572     0.245479 41
     0.026385     0.248322 42
     0.053175     0.251826 43
     0.072124     0.259793 44
     0.097847     0.268115 45
     0.130628     0.273271 46
     0.330156     0.303362 47
     0.566399     0.382934 48
 
                       Excitation           Energy                Norm of
 Iteration 49         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.382933659         0.0000172             0.2699572
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 40538.213                   Wall time [min]:  6740.070
 
 Calculate sigma vector for root 16
 
 Overlap with the target guess and the eigenvalue:
     0.014317     0.056336  1
     0.146790     0.079892  2
     0.100458     0.095729  3
     0.001059     0.126313  4
     0.011894     0.131389  5
     0.015086     0.136282  6
     0.007394     0.136282  7
     0.111729     0.148369  8
     0.136310     0.153619  9
     0.019622     0.157920 10
     0.001308     0.164870 11
     0.019659     0.164870 12
     0.115695     0.168212 13
     0.095344     0.171675 14
     0.026864     0.179318 15
     0.067892     0.183001 16
     0.096326     0.184053 17
     0.065605     0.185988 18
     0.013967     0.192275 19
     0.064942     0.194053 20
     0.119798     0.196178 21
     0.113718     0.196975 22
     0.011056     0.199678 23
     0.087598     0.204636 24
     0.133681     0.205585 25
     0.019787     0.208850 26
     0.091828     0.209596 27
     0.049509     0.211261 28
     0.028589     0.214364 29
     0.036313     0.217414 30
     0.003849     0.217414 31
     0.026307     0.222595 32
     0.035647     0.224243 33
     0.002683     0.224243 34
     0.002373     0.226297 35
     0.033901     0.228371 36
     0.018491     0.230217 37
     0.018294     0.235413 38
     0.070961     0.235413 39
     0.163609     0.241103 40
     0.050404     0.245373 41
     0.014062     0.246384 42
     0.025049     0.248312 43
     0.036988     0.254444 44
     0.082619     0.260536 45
     0.096710     0.268158 46
     0.131276     0.273338 47
     0.336177     0.303777 48
     0.562881     0.384138 49
 
                       Excitation           Energy                Norm of
 Iteration 50         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 16           0.384137881         0.0012042             0.2715634
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 40566.272                   Wall time [min]:  6745.553
 
 ERROR : Convergence not achieved in                     50  iterations!
 
 The micro iteration of pre-optimization has converged in 49 steps.
 
 
 ============================================================================
 
 The macro iteration of pre-optimization has converged in 50 steps!
 
 Starting DF-LR-CC2 iteration for root 16
 
 Iteration   1
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.898242008        -0.0150807             0.2806031
 ============================================================================
 CPU time [min]: 40592.531                   Wall time [min]:  6750.077
 
 Iteration   2
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.035919953        -0.1376779             0.1863995
 ============================================================================
 CPU time [min]: 40618.531                   Wall time [min]:  6754.567
 
 Iteration   3
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.038606415        -0.0026865             0.1464775
 ============================================================================
 CPU time [min]: 40644.522                   Wall time [min]:  6759.081
 
 Iteration   4
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.118832907        -0.0802265             0.1288066
 ============================================================================
 CPU time [min]: 40670.506                   Wall time [min]:  6763.628
 
 Iteration   5
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.129290380        -0.0104575             0.1151211
 ============================================================================
 CPU time [min]: 40696.381                   Wall time [min]:  6768.239
 
 Iteration   6
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.150941206        -0.0216508             0.1188386
 ============================================================================
 CPU time [min]: 40722.320                   Wall time [min]:  6772.727
 
 Iteration   7
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.125753647         0.0251876             0.1145175
 ============================================================================
 CPU time [min]: 40748.455                   Wall time [min]:  6777.394
 
 Iteration   8
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.100049534         0.0257041             0.1447064
 ============================================================================
 CPU time [min]: 40774.476                   Wall time [min]:  6781.901
 
 Iteration   9
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.137074721        -0.0370252             0.0969020
 ============================================================================
 CPU time [min]: 40800.265                   Wall time [min]:  6786.439
 
 Iteration  10
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.119735890         0.0173388             0.1000774
 ============================================================================
 CPU time [min]: 40826.329                   Wall time [min]:  6790.903
 
 Iteration  11
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.126369140        -0.0066332             0.1017720
 ============================================================================
 CPU time [min]: 40852.726                   Wall time [min]:  6795.868
 
 Iteration  12
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.115140228         0.0112289             0.0834882
 ============================================================================
 CPU time [min]: 40879.391                   Wall time [min]:  6801.096
 
 Iteration  13
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.121631073        -0.0064908             0.0740978
 ============================================================================
 CPU time [min]: 40905.395                   Wall time [min]:  6805.558
 
 Iteration  14
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.115706997         0.0059241             0.0747428
 ============================================================================
 CPU time [min]: 40931.601                   Wall time [min]:  6810.191
 
 Iteration  15
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.137683670        -0.0219767             0.0526461
 ============================================================================
 CPU time [min]: 40957.624                   Wall time [min]:  6814.750
 
 Iteration  16
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.116897543         0.0207861             0.0507381
 ============================================================================
 CPU time [min]: 40983.412                   Wall time [min]:  6819.203
 
 
 Final result in atomic units for root 16:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total LR-CC2 energy:           -7714.116897543373
 CC2 excitation energy:             0.150401613528
 Spin multiplicity:                 1
 
 ============================================================================
 
 Oscillator strength is not implemented for CC2 method!
 Retrieve a J_ai^Q fitted MO integral list...
 Retrieve a J_ij^Q fitted MO integral list in upper triangle form...
 Retrieve a J_ab^Q fitted MO integral list in upper triangle form...
 Unpack the upper triangle lists
 
 Starting DF-CC2 iteration for root 17
 
 Iteration   1
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.222696551        -6.5312416             0.3747490
 ============================================================================
 CPU time [min]: 40996.671                   Wall time [min]:  6821.485
 
 Iteration   2
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.507539221        -0.2848427             0.2316890
 ============================================================================
 CPU time [min]: 41009.901                   Wall time [min]:  6823.757
 
 Iteration   3
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.879335544        -0.3717963             0.1441755
 ============================================================================
 CPU time [min]: 41023.583                   Wall time [min]:  6826.376
 
 Iteration   4
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.165249786        -0.2859142             0.0706320
 ============================================================================
 CPU time [min]: 41037.367                   Wall time [min]:  6829.186
 
 Iteration   5
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.154762138         0.0104876             0.0488175
 ============================================================================
 CPU time [min]: 41050.557                   Wall time [min]:  6831.435
 
 Iteration   6
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.250166912        -0.0954048             0.0309197
 ============================================================================
 CPU time [min]: 41063.755                   Wall time [min]:  6833.689
 
 Iteration   7
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.198700672         0.0514662             0.0308783
 ============================================================================
 CPU time [min]: 41076.838                   Wall time [min]:  6835.906
 
 Iteration   8
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.226246735        -0.0275461             0.0213516
 ============================================================================
 CPU time [min]: 41090.650                   Wall time [min]:  6838.817
 
 Iteration   9
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.240187516        -0.0139408             0.0161187
 ============================================================================
 CPU time [min]: 41103.855                   Wall time [min]:  6841.262
 
 Iteration  10
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.247802378        -0.0076149             0.0134295
 ============================================================================
 CPU time [min]: 41117.058                   Wall time [min]:  6843.503
 
 Iteration  11
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.253730210        -0.0059278             0.0103197
 ============================================================================
 CPU time [min]: 41130.257                   Wall time [min]:  6845.743
 
 Iteration  12
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.260947586        -0.0072174             0.0064659
 ============================================================================
 CPU time [min]: 41143.452                   Wall time [min]:  6847.998
 
 Iteration  13
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.265783707        -0.0048361             0.0031196
 ============================================================================
 CPU time [min]: 41156.750                   Wall time [min]:  6850.263
 
 Iteration  14
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267518859        -0.0017352             0.0015709
 ============================================================================
 CPU time [min]: 41169.992                   Wall time [min]:  6852.585
 
 Iteration  15
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268066476        -0.0005476             0.0010507
 ============================================================================
 CPU time [min]: 41183.233                   Wall time [min]:  6854.928
 
 Iteration  16
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267944267         0.0001222             0.0007169
 ============================================================================
 CPU time [min]: 41197.053                   Wall time [min]:  6857.797
 
 Iteration  17
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268059352        -0.0001151             0.0005372
 ============================================================================
 CPU time [min]: 41210.181                   Wall time [min]:  6860.058
 
 Iteration  18
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268007245         0.0000521             0.0004255
 ============================================================================
 CPU time [min]: 41223.288                   Wall time [min]:  6862.294
 
 Iteration  19
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268093083        -0.0000858             0.0003769
 ============================================================================
 CPU time [min]: 41236.430                   Wall time [min]:  6864.519
 
 Iteration  20
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268108652        -0.0000156             0.0003541
 ============================================================================
 CPU time [min]: 41249.490                   Wall time [min]:  6866.736
 
 Iteration  21
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268111693        -0.0000030             0.0002851
 ============================================================================
 CPU time [min]: 41262.603                   Wall time [min]:  6868.971
 
 Iteration  22
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268098821         0.0000129             0.0002234
 ============================================================================
 CPU time [min]: 41275.776                   Wall time [min]:  6871.195
 
 Iteration  23
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268108711        -0.0000099             0.0001498
 ============================================================================
 CPU time [min]: 41288.946                   Wall time [min]:  6873.412
 
 Iteration  24
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268098251         0.0000105             0.0001199
 ============================================================================
 CPU time [min]: 41302.138                   Wall time [min]:  6875.636
 
 Iteration  25
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268094274         0.0000040             0.0000990
 ============================================================================
 CPU time [min]: 41315.184                   Wall time [min]:  6877.866
 
 Iteration  26
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268082542         0.0000117             0.0000745
 ============================================================================
 CPU time [min]: 41328.325                   Wall time [min]:  6880.101
 
 Iteration  27
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268079336         0.0000032             0.0000569
 ============================================================================
 CPU time [min]: 41342.232                   Wall time [min]:  6882.962
 
 Iteration  28
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268079475        -0.0000001             0.0000372
 ============================================================================
 CPU time [min]: 41355.346                   Wall time [min]:  6885.195
 
 Iteration  29
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268088788        -0.0000093             0.0000210
 ============================================================================
 CPU time [min]: 41368.510                   Wall time [min]:  6887.429
 
 Iteration  30
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268094484        -0.0000057             0.0000125
 ============================================================================
 CPU time [min]: 41381.737                   Wall time [min]:  6889.662
 
 Iteration  31
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268096354        -0.0000019             0.0000084
 ============================================================================
 CPU time [min]: 41395.017                   Wall time [min]:  6892.012
 
 Iteration  32
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268097048        -0.0000007             0.0000064
 ============================================================================
 CPU time [min]: 41408.167                   Wall time [min]:  6894.236
 
 Iteration  33
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268097794        -0.0000007             0.0000055
 ============================================================================
 CPU time [min]: 41421.250                   Wall time [min]:  6896.457
 
 Iteration  34
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268098018        -0.0000002             0.0000049
 ============================================================================
 CPU time [min]: 41434.397                   Wall time [min]:  6898.717
 
 Iteration  35
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268097280         0.0000007             0.0000043
 ============================================================================
 CPU time [min]: 41447.826                   Wall time [min]:  6900.963
 
 Iteration  36
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268095586         0.0000017             0.0000035
 ============================================================================
 CPU time [min]: 41461.301                   Wall time [min]:  6903.443
 
 Iteration  37
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268095029         0.0000006             0.0000031
 ============================================================================
 CPU time [min]: 41474.522                   Wall time [min]:  6905.687
 
 Iteration  38
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268095183        -0.0000002             0.0000024
 ============================================================================
 CPU time [min]: 41487.714                   Wall time [min]:  6907.930
 
 Iteration  39
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268095848        -0.0000007             0.0000016
 ============================================================================
 CPU time [min]: 41500.907                   Wall time [min]:  6910.177
 
 Iteration  40
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268096243        -0.0000004             0.0000012
 ============================================================================
 CPU time [min]: 41513.996                   Wall time [min]:  6912.391
 
 Iteration  41
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268096424        -0.0000002             0.0000009
 ============================================================================
 CPU time [min]: 41527.283                   Wall time [min]:  6914.833
 
 The CC2 iteration has converged in 41 steps.
 
 Final result in atomic units for root 17:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total MP2 energy:              -7713.222696550896
 MP2 correlation energy:           -6.531241624067
 Total CC2 energy:              -7714.268096424456
 CC2 correlation energy:           -7.576641497626
 
 ============================================================================
 
 Calculate intermediates and store those on disk
 for excited state calculations...
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 ============================================================================
 
 Projection
 
 Overlap of the k-th CIS EV with the previous second order method EVs:
 -0.001586    1
  0.001072    2
 -0.050908    3
 -0.009516    4
  0.066572    5
 -0.007419    6
 -0.134633    7
  0.043304    8
 -0.101158    9
 -0.028730   10
 -0.002877   11
  0.023712   12
  0.035924   13
  0.017775   14
 -0.125410   15
  0.021984   16
 
 Second order method overlap matrix:
   1.0000000  -0.0390694  -0.0002319  -0.0069252  -0.0144578   0.0250626   0.0080949   0.0032420   0.0018413   0.0001879   0.0492100   0.0072753   0.0107491  -0.0215966  -0.0049241   0.0328363
  -0.0390694   1.0000000   0.0040512   0.0040154   0.0053004   0.0445719  -0.0033417   0.0078101  -0.0100023   0.0000360  -0.0163927  -0.0005821  -0.0025471   0.0055915  -0.0009723  -0.0158288
  -0.0002319   0.0040512   1.0000000   0.0046876   0.0211970   0.0171967   0.1017540  -0.0843365   0.0321121  -0.1243661   0.0290000  -0.1159331  -0.0252605  -0.0812919  -0.0654316   0.0003433
  -0.0069252   0.0040154   0.0046876   1.0000000   0.5090275   0.2416813  -0.0140304  -0.4152321   0.0556351  -0.2103349   0.1679201   0.0689753  -0.5987012   0.4656178   0.1480772  -0.3178900
  -0.0144578   0.0053004   0.0211970   0.5090275   1.0000000   0.2905122  -0.1039775  -0.6544305  -0.0439521  -0.3442118   0.1876656   0.1445630  -0.6566403   0.4862805   0.2602136  -0.2149933
   0.0250626   0.0445719   0.0171967   0.2416813   0.2905122   1.0000000   0.0285315  -0.2046565   0.0381960  -0.1426806   0.0937995  -0.0166437  -0.3157763   0.2290234   0.1346918  -0.1048822
   0.0080949  -0.0033417   0.1017540  -0.0140304  -0.1039775   0.0285315   1.0000000   0.1238315   0.1982407  -0.1604446  -0.0945952  -0.0506304  -0.1104803  -0.0701586   0.0259236  -0.0247952
   0.0032420   0.0078101  -0.0843365  -0.4152321  -0.6544305  -0.2046565   0.1238315   1.0000000   0.0299060   0.0914250  -0.1213906   0.0516399   0.6201421  -0.3857736  -0.2472135   0.3306488
   0.0018413  -0.0100023   0.0321121   0.0556351  -0.0439521   0.0381960   0.1982407   0.0299060   1.0000000  -0.1271811  -0.0761412  -0.3530328  -0.0502802  -0.2446402  -0.1258472  -0.3383346
   0.0001879   0.0000360  -0.1243661  -0.2103349  -0.3442118  -0.1426806  -0.1604446   0.0914250  -0.1271811   1.0000000   0.0246324   0.1109272   0.0461157  -0.0413297  -0.0083854   0.0244576
   0.0492100  -0.0163927   0.0290000   0.1679201   0.1876656   0.0937995  -0.0945952  -0.1213906  -0.0761412   0.0246324   1.0000000   0.3500153  -0.1431255   0.2935524   0.2138496   0.0408735
   0.0072753  -0.0005821  -0.1159331   0.0689753   0.1445630  -0.0166437  -0.0506304   0.0516399  -0.3530328   0.1109272   0.3500153   1.0000000  -0.0192852   0.3379591   0.4739257   0.3590228
   0.0107491  -0.0025471  -0.0252605  -0.5987012  -0.6566403  -0.3157763  -0.1104803   0.6201421  -0.0502802   0.0461157  -0.1431255  -0.0192852   1.0000000  -0.5700955  -0.2230909   0.3455867
  -0.0215966   0.0055915  -0.0812919   0.4656178   0.4862805   0.2290234  -0.0701586  -0.3857736  -0.2446402  -0.0413297   0.2935524   0.3379591  -0.5700955   1.0000000   0.4767771   0.2757797
  -0.0049241  -0.0009723  -0.0654316   0.1480772   0.2602136   0.1346918   0.0259236  -0.2472135  -0.1258472  -0.0083854   0.2138496   0.4739257  -0.2230909   0.4767771   1.0000000   0.2617058
   0.0328363  -0.0158288   0.0003433  -0.3178900  -0.2149933  -0.1048822  -0.0247952   0.3306488  -0.3383346   0.0244576   0.0408735   0.3590228   0.3455867   0.2757797   0.2617058   1.0000000
 
 Calculate pre-optimized initial guesses for cc2 calculations
 Incore algorithm
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.307850  1
 
 Threshold for this macro iteration:   0.1562590524
 
                       Excitation           Energy                Norm of
 Iteration  1         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.307850034         0.1562591             0.1110077
 ============================================================================
  1/ 1 states have converged.
 
 CPU time [min]: 41567.304                   Wall time [min]:  6921.725
 
 
 The micro iteration of pre-optimization has converged in  1 steps.
 
 
 ============================================================================
 Restart
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.261569  1
 
 Threshold for this macro iteration:   0.0462810099
 
                       Excitation           Energy                Norm of
 Iteration  2         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.261569025        -0.0462810             0.1277369
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 41593.639                   Wall time [min]:  6926.216
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.398635     0.150567  1
     0.770867     0.301439  2
 
                       Excitation           Energy                Norm of
 Iteration  3         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.301438760         0.0398697             0.1807121
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 41620.218                   Wall time [min]:  6930.724
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.019052     0.062449  1
     0.399483     0.151040  2
     0.769277     0.301600  3
 
                       Excitation           Energy                Norm of
 Iteration  4         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.301599709         0.0001609             0.1807807
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 41646.749                   Wall time [min]:  6935.214
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.011197     0.060634  1
     0.014342     0.124893  2
     0.400692     0.159495  3
     0.743039     0.307708  4
 
                       Excitation           Energy                Norm of
 Iteration  5         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.307707582         0.0061079             0.1935342
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 41673.413                   Wall time [min]:  6939.747
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.007870     0.060526  1
     0.016462     0.121845  2
     0.077172     0.135528  3
     0.530599     0.199201  4
     0.584805     0.350438  5
 
                       Excitation           Energy                Norm of
 Iteration  6         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.350438194         0.0427306             0.2468404
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 41699.892                   Wall time [min]:  6944.229
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.007960     0.060525  1
     0.024242     0.121689  2
     0.088118     0.130358  3
     0.541862     0.203124  4
     0.125948     0.234095  5
     0.580591     0.352533  6
 
                       Excitation           Energy                Norm of
 Iteration  7         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.352532841         0.0020946             0.2420545
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 41726.298                   Wall time [min]:  6948.710
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.007810     0.060498  1
     0.024913     0.121653  2
     0.084509     0.129945  3
     0.343402     0.192350  4
     0.454945     0.215880  5
     0.165790     0.234099  6
     0.558798     0.358446  7
 
                       Excitation           Energy                Norm of
 Iteration  8         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.358445823         0.0059130             0.2467931
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 41753.020                   Wall time [min]:  6953.414
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.007851     0.060497  1
     0.028314     0.121562  2
     0.084764     0.129470  3
     0.294541     0.188476  4
     0.044599     0.208558  5
     0.526073     0.218328  6
     0.235336     0.238138  7
     0.551239     0.360905  8
 
                       Excitation           Energy                Norm of
 Iteration  9         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.360904663         0.0024588             0.2479385
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 41779.458                   Wall time [min]:  6957.906
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008231     0.060460  1
     0.026413     0.121585  2
     0.082175     0.130224  3
     0.054215     0.160674  4
     0.414139     0.206325  5
     0.341661     0.209834  6
     0.330453     0.223837  7
     0.231836     0.240793  8
     0.534439     0.368091  9
 
                       Excitation           Energy                Norm of
 Iteration 10         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.368090983         0.0071863             0.2523703
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 41805.903                   Wall time [min]:  6962.438
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008165     0.060457  1
     0.026641     0.121574  2
     0.082221     0.130199  3
     0.053712     0.160580  4
     0.420412     0.206546  5
     0.334220     0.209827  6
     0.377396     0.212752  7
     0.269814     0.228211  8
     0.222949     0.240762  9
     0.534415     0.368093 10
 
                       Excitation           Energy                Norm of
 Iteration 11         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.368093089         0.0000021             0.2523888
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 41832.830                   Wall time [min]:  6967.369
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008114     0.060457  1
     0.026622     0.121575  2
     0.082288     0.130180  3
     0.053670     0.160573  4
     0.055944     0.196020  5
     0.409102     0.205959  6
     0.373414     0.209883  7
     0.287519     0.225422  8
     0.211366     0.239412  9
     0.177942     0.241279 10
     0.534064     0.368196 11
 
                       Excitation           Energy                Norm of
 Iteration 12         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.368196397         0.0001033             0.2523288
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 41859.279                   Wall time [min]:  6971.832
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008059     0.060454  1
     0.026185     0.121578  2
     0.081692     0.130229  3
     0.055277     0.160474  4
     0.080965     0.195328  5
     0.469257     0.205925  6
     0.362815     0.208481  7
     0.105142     0.221336  8
     0.293016     0.231372  9
     0.216241     0.239416 10
     0.192343     0.241360 11
     0.529350     0.369134 12
 
                       Excitation           Energy                Norm of
 Iteration 13         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.369134095         0.0009377             0.2532216
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 41885.998                   Wall time [min]:  6976.634
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.007859     0.060449  1
     0.024635     0.121606  2
     0.078507     0.130640  3
     0.061996     0.159596  4
     0.170562     0.191782  5
     0.266797     0.201446  6
     0.299958     0.206060  7
     0.059437     0.218709  8
     0.117784     0.224597  9
     0.299755     0.232044 10
     0.175439     0.239650 11
     0.300779     0.244648 12
     0.512134     0.372284 13
 
                       Excitation           Energy                Norm of
 Iteration 14         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.372284430         0.0031503             0.2562115
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 41912.533                   Wall time [min]:  6981.125
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.007865     0.060448  1
     0.024763     0.121605  2
     0.078666     0.130545  3
     0.059130     0.159207  4
     0.131353     0.190946  5
     0.348576     0.199873  6
     0.182618     0.205074  7
     0.006870     0.218247  8
     0.132664     0.224630  9
     0.147683     0.224822 10
     0.313447     0.232343 11
     0.192255     0.239920 12
     0.307059     0.244667 13
     0.510455     0.372779 14
 
                       Excitation           Energy                Norm of
 Iteration 15         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.372778884         0.0004945             0.2569301
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 41939.073                   Wall time [min]:  6985.601
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.007859     0.060448  1
     0.024894     0.121602  2
     0.078832     0.130504  3
     0.057514     0.159063  4
     0.144096     0.190595  5
     0.342618     0.199512  6
     0.143656     0.205050  7
     0.059934     0.218206  8
     0.133423     0.221401  9
     0.133793     0.224634 10
     0.073680     0.226870 11
     0.285693     0.232864 12
     0.193815     0.239955 13
     0.306730     0.244668 14
     0.510479     0.372772 15
 
                       Excitation           Energy                Norm of
 Iteration 16         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.372772361        -0.0000065             0.2569094
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 41965.512                   Wall time [min]:  6990.071
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.007855     0.060448  1
     0.024954     0.121594  2
     0.078478     0.130476  3
     0.058018     0.158937  4
     0.122367     0.189049  5
     0.344523     0.199476  6
     0.134621     0.204961  7
     0.099283     0.218035  8
     0.001583     0.218035  9
     0.057286     0.224027 10
     0.172578     0.226182 11
     0.139717     0.229774 12
     0.247839     0.233299 13
     0.213998     0.240544 14
     0.303465     0.244723 15
     0.509807     0.372945 16
 
                       Excitation           Energy                Norm of
 Iteration 17         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.372944631         0.0001723             0.2567896
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 41992.421                   Wall time [min]:  6994.875
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008106     0.060428  1
     0.024456     0.121599  2
     0.081917     0.129696  3
     0.041781     0.158490  4
     0.136287     0.182038  5
     0.292279     0.191615  6
     0.005182     0.204063  7
     0.195371     0.212336  8
     0.084381     0.218218  9
     0.026413     0.218218 10
     0.126044     0.225835 11
     0.096068     0.229514 12
     0.117526     0.232549 13
     0.118504     0.238487 14
     0.196241     0.240959 15
     0.427072     0.247283 16
     0.486624     0.379766 17
 
                       Excitation           Energy                Norm of
 Iteration 18         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.379766064         0.0068214             0.2660823
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42018.959                   Wall time [min]:  6999.355
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008074     0.060425  1
     0.024417     0.121580  2
     0.081188     0.129635  3
     0.040701     0.158429  4
     0.032091     0.174558  5
     0.351858     0.189940  6
     0.021805     0.203736  7
     0.217083     0.210125  8
     0.012059     0.214313  9
     0.084028     0.218206 10
     0.123066     0.225808 11
     0.096352     0.229491 12
     0.119929     0.232545 13
     0.095323     0.234534 14
     0.021746     0.238368 15
     0.072975     0.241826 16
     0.448014     0.248684 17
     0.483131     0.380291 18
 
                       Excitation           Energy                Norm of
 Iteration 19         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.380291284         0.0005252             0.2663510
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42045.379                   Wall time [min]:  7003.773
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008431     0.058805  1
     0.024306     0.121576  2
     0.081207     0.129627  3
     0.040149     0.158356  4
     0.029039     0.174395  5
     0.351223     0.189628  6
     0.021876     0.203538  7
     0.209679     0.209887  8
     0.022681     0.214277  9
     0.023874     0.216685 10
     0.080528     0.223139 11
     0.128154     0.225822 12
     0.113839     0.229944 13
     0.116396     0.232599 14
     0.095567     0.234613 15
     0.036737     0.238851 16
     0.093506     0.242206 17
     0.451214     0.248680 18
     0.481805     0.380923 19
 
                       Excitation           Energy                Norm of
 Iteration 20         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.380923113         0.0006318             0.2667749
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42071.771                   Wall time [min]:  7008.216
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008555     0.058800  1
     0.024371     0.121478  2
     0.081178     0.129654  3
     0.040231     0.158339  4
     0.013035     0.173689  5
     0.235576     0.184200  6
     0.253080     0.200993  7
     0.263680     0.204937  8
     0.090568     0.212574  9
     0.019632     0.214269 10
     0.067111     0.219814 11
     0.073184     0.223466 12
     0.148765     0.226328 13
     0.112850     0.229946 14
     0.116595     0.232600 15
     0.232020     0.237292 16
     0.131173     0.238899 17
     0.033023     0.242723 18
     0.420057     0.251618 19
     0.482109     0.381374 20
 
                       Excitation           Energy                Norm of
 Iteration 21         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.381374073         0.0004510             0.2669980
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42098.532                   Wall time [min]:  7012.851
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008492     0.058732  1
     0.023823     0.121392  2
     0.080862     0.129675  3
     0.039522     0.158340  4
     0.012821     0.171758  5
     0.193066     0.181675  6
     0.269421     0.198888  7
     0.007133     0.204765  8
     0.171856     0.205915  9
     0.045742     0.214241 10
     0.078911     0.219356 11
     0.050806     0.222713 12
     0.133861     0.225653 13
     0.143984     0.228544 14
     0.010595     0.231356 15
     0.070123     0.234122 16
     0.245397     0.237745 17
     0.168142     0.238761 18
     0.030048     0.242732 19
     0.414680     0.251709 20
     0.480958     0.381855 21
 
                       Excitation           Energy                Norm of
 Iteration 22         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.381854571         0.0004805             0.2672035
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42124.917                   Wall time [min]:  7017.307
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008510     0.058732  1
     0.023590     0.121397  2
     0.080808     0.129720  3
     0.039154     0.158341  4
     0.013570     0.171419  5
     0.162314     0.180955  6
     0.237786     0.189877  7
     0.124754     0.201979  8
     0.261836     0.206040  9
     0.064582     0.209774 10
     0.039981     0.214394 11
     0.066530     0.222105 12
     0.096520     0.224660 13
     0.000292     0.227135 14
     0.111541     0.229967 15
     0.020564     0.231526 16
     0.055329     0.234268 17
     0.229223     0.239157 18
     0.096498     0.239157 19
     0.069504     0.243287 20
     0.383248     0.251685 21
     0.471954     0.385613 22
 
                       Excitation           Energy                Norm of
 Iteration 23         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.385612786         0.0037582             0.2696800
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42152.250                   Wall time [min]:  7022.517
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008509     0.058732  1
     0.023575     0.121387  2
     0.080801     0.129715  3
     0.038874     0.158330  4
     0.015200     0.171319  5
     0.155197     0.180651  6
     0.225688     0.189252  7
     0.138708     0.195204  8
     0.098486     0.201908  9
     0.247030     0.206744 10
     0.055567     0.209876 11
     0.040306     0.214417 12
     0.065266     0.222170 13
     0.097432     0.224668 14
     0.002401     0.227136 15
     0.101721     0.230313 16
     0.034871     0.231689 17
     0.055983     0.234283 18
     0.233054     0.239231 19
     0.068329     0.239231 20
     0.087341     0.243454 21
     0.378330     0.251682 22
     0.471000     0.386015 23
 
                       Excitation           Energy                Norm of
 Iteration 24         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.386014645         0.0004019             0.2698632
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42178.909                   Wall time [min]:  7027.059
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008509     0.058732  1
     0.023722     0.121384  2
     0.080864     0.129645  3
     0.036260     0.158083  4
     0.020893     0.171147  5
     0.153114     0.179841  6
     0.017357     0.189312  7
     0.174665     0.189312  8
     0.114574     0.201661  9
     0.240927     0.206645 10
     0.198152     0.207660 11
     0.036392     0.214324 12
     0.064554     0.222163 13
     0.072384     0.224404 14
     0.029904     0.226609 15
     0.040773     0.229642 16
     0.084260     0.230663 17
     0.065214     0.234270 18
     0.235806     0.239176 19
     0.073850     0.239176 20
     0.202119     0.242340 21
     0.142902     0.243409 22
     0.321866     0.252934 23
     0.469099     0.387156 24
 
                       Excitation           Energy                Norm of
 Iteration 25         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.387155518         0.0011409             0.2700479
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42205.912                   Wall time [min]:  7031.800
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008842     0.058717  1
     0.027598     0.121209  2
     0.081359     0.129337  3
     0.034685     0.157641  4
     0.010071     0.170462  5
     0.168837     0.179213  6
     0.057271     0.184557  7
     0.168034     0.189567  8
     0.172177     0.200721  9
     0.138427     0.205073 10
     0.096329     0.206502 11
     0.066286     0.213100 12
     0.064810     0.221802 13
     0.068722     0.224188 14
     0.036437     0.226581 15
     0.030488     0.229602 16
     0.105811     0.230127 17
     0.039562     0.233993 18
     0.188100     0.238876 19
     0.171649     0.238876 20
     0.162762     0.242065 21
     0.056710     0.243258 22
     0.056760     0.244246 23
     0.328562     0.255501 24
     0.468321     0.387168 25
 
                       Excitation           Energy                Norm of
 Iteration 26         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.387168096         0.0000126             0.2702823
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42233.460                   Wall time [min]:  7037.232
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008894     0.058664  1
     0.027029     0.121224  2
     0.080496     0.129490  3
     0.034022     0.157683  4
     0.024943     0.168454  5
     0.166282     0.178560  6
     0.004295     0.182490  7
     0.169354     0.189522  8
     0.069717     0.199119  9
     0.210360     0.201774 10
     0.218605     0.204810 11
     0.081454     0.212940 12
     0.039276     0.220529 13
     0.046715     0.223976 14
     0.052936     0.226477 15
     0.013405     0.229056 16
     0.097363     0.230075 17
     0.058520     0.233533 18
     0.020086     0.238084 19
     0.252310     0.238084 20
     0.158600     0.241482 21
     0.102487     0.243102 22
     0.018653     0.243333 23
     0.075876     0.250521 24
     0.196736     0.254918 25
     0.461074     0.389688 26
 
                       Excitation           Energy                Norm of
 Iteration 27         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.389688461         0.0025204             0.2706665
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42260.099                   Wall time [min]:  7041.728
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008916     0.058664  1
     0.027355     0.121147  2
     0.080500     0.129488  3
     0.033602     0.157533  4
     0.025526     0.168380  5
     0.166931     0.178573  6
     0.004557     0.182075  7
     0.169003     0.189255  8
     0.005424     0.196544  9
     0.100808     0.199756 10
     0.206929     0.202102 11
     0.220898     0.204790 12
     0.081013     0.212948 13
     0.040431     0.220549 14
     0.048032     0.223977 15
     0.055551     0.226485 16
     0.005239     0.229051 17
     0.085267     0.230199 18
     0.059695     0.233533 19
     0.009445     0.238270 20
     0.246484     0.238270 21
     0.233245     0.242476 22
     0.160231     0.243148 23
     0.207703     0.243837 24
     0.123181     0.250262 25
     0.186217     0.256064 26
     0.460300     0.390206 27
 
                       Excitation           Energy                Norm of
 Iteration 28         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.390206405         0.0005179             0.2707462
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42286.928                   Wall time [min]:  7046.279
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008913     0.058664  1
     0.027485     0.121133  2
     0.080461     0.129478  3
     0.033603     0.157533  4
     0.025635     0.168333  5
     0.166475     0.178553  6
     0.005891     0.182053  7
     0.169292     0.189251  8
     0.004995     0.195748  9
     0.095880     0.199515 10
     0.206899     0.202099 11
     0.221206     0.204744 12
     0.079940     0.212921 13
     0.039321     0.220534 14
     0.051205     0.223518 15
     0.055509     0.226326 16
     0.018879     0.228772 17
     0.088178     0.230173 18
     0.059151     0.233536 19
     0.043856     0.234686 20
     0.332291     0.238776 21
     0.235498     0.242401 22
     0.164129     0.243109 23
     0.217708     0.243785 24
     0.086787     0.249659 25
     0.115093     0.250727 26
     0.178163     0.256077 27
     0.460242     0.390234 28
 
                       Excitation           Energy                Norm of
 Iteration 29         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.390233538         0.0000271             0.2706802
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42313.973                   Wall time [min]:  7051.206
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008934     0.058663  1
     0.026660     0.121097  2
     0.080816     0.129368  3
     0.033124     0.157479  4
     0.025270     0.167733  5
     0.166927     0.178550  6
     0.006198     0.182050  7
     0.163588     0.188918  8
     0.043041     0.195123  9
     0.036436     0.196445 10
     0.186522     0.200823 11
     0.203449     0.204858 12
     0.084386     0.212793 13
     0.037657     0.220206 14
     0.037592     0.222850 15
     0.062041     0.225115 16
     0.025720     0.228710 17
     0.093827     0.230042 18
     0.055597     0.233428 19
     0.049727     0.234599 20
     0.338261     0.238787 21
     0.225315     0.242338 22
     0.187160     0.243099 23
     0.232213     0.243722 24
     0.105053     0.249410 25
     0.020333     0.251190 26
     0.008686     0.251310 27
     0.148402     0.260941 28
     0.459986     0.390284 29
 
                       Excitation           Energy                Norm of
 Iteration 30         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.390283799         0.0000503             0.2707898
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42340.826                   Wall time [min]:  7055.680
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008932     0.058663  1
     0.025355     0.120945  2
     0.081365     0.129149  3
     0.033096     0.157478  4
     0.023125     0.167666  5
     0.170202     0.177923  6
     0.008278     0.182039  7
     0.127328     0.187799  8
     0.080298     0.194792  9
     0.044207     0.196351 10
     0.193564     0.200422 11
     0.196090     0.204759 12
     0.084800     0.212621 13
     0.022851     0.219733 14
     0.046865     0.222603 15
     0.049829     0.224928 16
     0.057579     0.228289 17
     0.094368     0.229658 18
     0.053558     0.233346 19
     0.047805     0.234593 20
     0.126003     0.236917 21
     0.261705     0.239616 22
     0.152459     0.242879 23
     0.319445     0.243452 24
     0.049161     0.244092 25
     0.099987     0.249449 26
     0.154785     0.250482 27
     0.174444     0.258931 28
     0.047768     0.265166 29
     0.459689     0.390506 30
 
                       Excitation           Energy                Norm of
 Iteration 31         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.390505986         0.0002222             0.2706496
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42368.189                   Wall time [min]:  7060.829
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008940     0.058663  1
     0.024613     0.120574  2
     0.081767     0.129132  3
     0.029125     0.156890  4
     0.030337     0.167053  5
     0.166681     0.177447  6
     0.000609     0.181943  7
     0.118621     0.187680  8
     0.081776     0.194777  9
     0.038141     0.196257 10
     0.201562     0.200401 11
     0.197927     0.204614 12
     0.084476     0.212600 13
     0.017478     0.219270 14
     0.044638     0.222599 15
     0.040407     0.223987 16
     0.044519     0.225850 17
     0.079920     0.229218 18
     0.107445     0.229594 19
     0.050556     0.233594 20
     0.048188     0.234594 21
     0.334610     0.238348 22
     0.181343     0.242126 23
     0.080955     0.243252 24
     0.287853     0.243371 25
     0.043467     0.249417 26
     0.147544     0.249852 27
     0.080301     0.253860 28
     0.195302     0.259365 29
     0.006628     0.266703 30
     0.458503     0.391073 31
 
                       Excitation           Energy                Norm of
 Iteration 32         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.391072856         0.0005669             0.2708811
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42394.800                   Wall time [min]:  7065.315
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008924     0.058661  1
     0.025107     0.120487  2
     0.081217     0.129072  3
     0.028852     0.156891  4
     0.031219     0.167062  5
     0.166142     0.176633  6
     0.002550     0.181933  7
     0.088816     0.186820  8
     0.094083     0.194805  9
     0.075917     0.195572 10
     0.201433     0.200140 11
     0.190038     0.204515 12
     0.087062     0.212258 13
     0.007011     0.218580 14
     0.043814     0.222595 15
     0.041556     0.223850 16
     0.045128     0.225730 17
     0.013901     0.229091 18
     0.050881     0.229091 19
     0.005068     0.233077 20
     0.042728     0.234578 21
     0.362727     0.237905 22
     0.186718     0.242328 23
     0.170457     0.242482 24
     0.296398     0.243377 25
     0.030204     0.246116 26
     0.007021     0.249767 27
     0.157391     0.250105 28
     0.075116     0.253900 29
     0.150817     0.264002 30
     0.027154     0.266840 31
     0.458362     0.391323 32
 
                       Excitation           Energy                Norm of
 Iteration 33         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.391323293         0.0002504             0.2704917
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42421.341                   Wall time [min]:  7069.764
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008905     0.058659  1
     0.025133     0.120430  2
     0.080424     0.129083  3
     0.021687     0.156455  4
     0.043046     0.167063  5
     0.144703     0.172267  6
     0.002707     0.181928  7
     0.007116     0.184768  8
     0.089105     0.194708  9
     0.031035     0.194708 10
     0.202933     0.199871 11
     0.180107     0.204214 12
     0.088446     0.212056 13
     0.002568     0.218452 14
     0.034573     0.222280 15
     0.049233     0.223824 16
     0.013838     0.225933 17
     0.023201     0.225933 18
     0.004025     0.229130 19
     0.053832     0.232626 20
     0.041765     0.234575 21
     0.368792     0.236996 22
     0.027485     0.241202 23
     0.071427     0.241917 24
     0.237335     0.243306 25
     0.077942     0.244953 26
     0.019275     0.249502 27
     0.185775     0.250110 28
     0.059515     0.251238 29
     0.076789     0.254943 30
     0.125444     0.265152 31
     0.053419     0.267129 32
     0.457115     0.392275 33
 
                       Excitation           Energy                Norm of
 Iteration 34         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.392275365         0.0009521             0.2700430
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42448.142                   Wall time [min]:  7074.236
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008883     0.058655  1
     0.024767     0.120227  2
     0.079803     0.129105  3
     0.019568     0.156406  4
     0.055292     0.166758  5
     0.132498     0.171269  6
     0.012708     0.181556  7
     0.017014     0.183328  8
     0.036316     0.194619  9
     0.072425     0.194619 10
     0.203972     0.199844 11
     0.179266     0.204125 12
     0.020300     0.210288 13
     0.085380     0.212230 14
     0.002780     0.218725 15
     0.034258     0.222287 16
     0.049175     0.223808 17
     0.052275     0.225860 18
     0.014914     0.228188 19
     0.007893     0.228935 20
     0.055820     0.232699 21
     0.043101     0.235025 22
     0.367057     0.236994 23
     0.013589     0.241662 24
     0.001865     0.241662 25
     0.220556     0.243347 26
     0.083822     0.246049 27
     0.121309     0.250265 28
     0.033734     0.250265 29
     0.088054     0.251390 30
     0.095507     0.264355 31
     0.045085     0.267111 32
     0.115382     0.268931 33
     0.455520     0.392975 34
 
                       Excitation           Energy                Norm of
 Iteration 35         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.392974684         0.0006993             0.2696457
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42474.882                   Wall time [min]:  7078.718
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008881     0.058655  1
     0.024209     0.120182  2
     0.080079     0.129021  3
     0.019591     0.156405  4
     0.055056     0.166748  5
     0.132561     0.171276  6
     0.016155     0.180871  7
     0.016067     0.183270  8
     0.037364     0.194616  9
     0.071660     0.194616 10
     0.044028     0.199177 11
     0.186492     0.199890 12
     0.179258     0.204178 13
     0.087649     0.212018 14
     0.005650     0.218447 15
     0.035464     0.222266 16
     0.047281     0.223686 17
     0.048783     0.225840 18
     0.000797     0.227638 19
     0.007812     0.229046 20
     0.060842     0.232102 21
     0.023031     0.233725 22
     0.357308     0.236953 23
     0.056119     0.240929 24
     0.025246     0.241795 25
     0.191769     0.243324 26
     0.148287     0.245064 27
     0.048699     0.250036 28
     0.028782     0.250036 29
     0.001590     0.250638 30
     0.067461     0.263458 31
     0.010287     0.266872 32
     0.123360     0.267748 33
     0.066546     0.269501 34
     0.455335     0.393058 35
 
                       Excitation           Energy                Norm of
 Iteration 36         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.393058147         0.0000835             0.2695672
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42501.593                   Wall time [min]:  7083.217
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008880     0.058655  1
     0.024229     0.120179  2
     0.080083     0.129021  3
     0.019525     0.156393  4
     0.054200     0.166707  5
     0.132913     0.171259  6
     0.016274     0.180864  7
     0.016093     0.183270  8
     0.033405     0.194539  9
     0.058837     0.194539 10
     0.004116     0.198472 11
     0.208454     0.199845 12
     0.181562     0.204146 13
     0.089095     0.211672 14
     0.004373     0.218367 15
     0.034844     0.222072 16
     0.038524     0.223594 17
     0.029403     0.225791 18
     0.035027     0.226750 19
     0.006249     0.227970 20
     0.074590     0.231820 21
     0.018805     0.233672 22
     0.236335     0.235731 23
     0.167004     0.240612 24
     0.010420     0.240871 25
     0.018606     0.241781 26
     0.211819     0.244758 27
     0.117307     0.248554 28
     0.090109     0.249866 29
     0.054203     0.250439 30
     0.116981     0.254478 31
     0.092642     0.263814 32
     0.012542     0.266932 33
     0.003725     0.269207 34
     0.084003     0.273072 35
     0.455337     0.393057 36
 
                       Excitation           Energy                Norm of
 Iteration 37         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.393057493        -0.0000007             0.2695641
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42528.466                   Wall time [min]:  7087.716
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008874     0.058654  1
     0.024210     0.120179  2
     0.080086     0.129026  3
     0.018173     0.156172  4
     0.050076     0.165872  5
     0.131581     0.171277  6
     0.017943     0.180841  7
     0.018272     0.182558  8
     0.081291     0.194034  9
     0.030276     0.194621 10
     0.015450     0.197993 11
     0.209489     0.199840 12
     0.181717     0.204146 13
     0.078070     0.211317 14
     0.064648     0.217244 15
     0.056221     0.219829 16
     0.059308     0.222299 17
     0.032870     0.223618 18
     0.034277     0.225776 19
     0.007826     0.227435 20
     0.007988     0.228826 21
     0.109658     0.231906 22
     0.050292     0.233512 23
     0.284392     0.236944 24
     0.058159     0.240770 25
     0.020406     0.241632 26
     0.249202     0.243231 27
     0.096121     0.248478 28
     0.033395     0.249060 29
     0.068841     0.250451 30
     0.147441     0.253884 31
     0.079105     0.263408 32
     0.009497     0.266749 33
     0.022537     0.269178 34
     0.076618     0.269773 35
     0.087076     0.273066 36
     0.454595     0.393320 37
 
                       Excitation           Energy                Norm of
 Iteration 38         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.393320483         0.0002630             0.2695281
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42555.206                   Wall time [min]:  7092.215
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008866     0.058649  1
     0.024208     0.120179  2
     0.080059     0.129037  3
     0.016807     0.156102  4
     0.051682     0.165271  5
     0.128889     0.171225  6
     0.018511     0.180840  7
     0.022319     0.182303  8
     0.084977     0.193871  9
     0.041382     0.194631 10
     0.009663     0.197539 11
     0.210434     0.199841 12
     0.182237     0.204142 13
     0.078008     0.211317 14
     0.064231     0.216692 15
     0.057810     0.219804 16
     0.059043     0.222279 17
     0.032262     0.223617 18
     0.033754     0.225784 19
     0.006814     0.227199 20
     0.005037     0.228651 21
     0.088857     0.231497 22
     0.020869     0.233450 23
     0.305679     0.236839 24
     0.058827     0.239661 25
     0.019033     0.241532 26
     0.237365     0.242870 27
     0.083068     0.248335 28
     0.028912     0.249068 29
     0.059856     0.250420 30
     0.170300     0.253434 31
     0.048447     0.262555 32
     0.044474     0.264354 33
     0.002695     0.267480 34
     0.040327     0.269273 35
     0.052991     0.270072 36
     0.114454     0.275865 37
     0.452589     0.394025 38
 
                       Excitation           Energy                Norm of
 Iteration 39         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.394024721         0.0007042             0.2698587
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42582.320                   Wall time [min]:  7096.745
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008865     0.058649  1
     0.024200     0.120175  2
     0.080054     0.129037  3
     0.016808     0.156088  4
     0.050962     0.165227  5
     0.128957     0.171214  6
     0.018359     0.180823  7
     0.021646     0.182285  8
     0.087591     0.193853  9
     0.039195     0.194611 10
     0.009920     0.197538 11
     0.210465     0.199841 12
     0.182212     0.204141 13
     0.078379     0.211306 14
     0.062160     0.216537 15
     0.058463     0.219791 16
     0.055445     0.222124 17
     0.031710     0.223617 18
     0.035073     0.225777 19
     0.013623     0.226758 20
     0.003112     0.228573 21
     0.090653     0.231359 22
     0.020527     0.233349 23
     0.297233     0.236781 24
     0.074719     0.239536 25
     0.024109     0.241313 26
     0.246112     0.242880 27
     0.083601     0.248328 28
     0.035165     0.248876 29
     0.060810     0.250419 30
     0.167886     0.253271 31
     0.044156     0.262541 32
     0.026786     0.263610 33
     0.003624     0.267479 34
     0.027095     0.269267 35
     0.069434     0.269821 36
     0.051520     0.272901 37
     0.106551     0.275966 38
     0.452348     0.394117 39
 
                       Excitation           Energy                Norm of
 Iteration 40         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.394117369         0.0000926             0.2699668
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42608.932                   Wall time [min]:  7101.212
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008967     0.058648  1
     0.025934     0.120049  2
     0.078882     0.128633  3
     0.015011     0.155920  4
     0.012482     0.163252  5
     0.132195     0.168614  6
     0.009388     0.180628  7
     0.002175     0.181836  8
     0.061789     0.193856  9
     0.053212     0.194519 10
     0.035072     0.197010 11
     0.223005     0.199473 12
     0.168187     0.203740 13
     0.086152     0.210857 14
     0.041600     0.215570 15
     0.007487     0.218342 16
     0.013259     0.221314 17
     0.063376     0.223490 18
     0.101605     0.225079 19
     0.012900     0.225921 20
     0.036311     0.228059 21
     0.047588     0.231252 22
     0.174408     0.232978 23
     0.405119     0.234220 24
     0.035843     0.238609 25
     0.008313     0.241192 26
     0.156524     0.241953 27
     0.077618     0.248339 28
     0.043290     0.248860 29
     0.041846     0.250326 30
     0.150398     0.253233 31
     0.090197     0.257697 32
     0.027680     0.263615 33
     0.054668     0.267034 34
     0.019609     0.269272 35
     0.073145     0.269802 36
     0.050708     0.271481 37
     0.059560     0.272971 38
     0.179324     0.278088 39
     0.447510     0.395479 40
 
                       Excitation           Energy                Norm of
 Iteration 41         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.395478802         0.0013614             0.2725511
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42635.879                   Wall time [min]:  7105.712
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.009039     0.058640  1
     0.026274     0.120000  2
     0.077147     0.128487  3
     0.008811     0.155574  4
     0.011948     0.161878  5
     0.119386     0.167229  6
     0.006653     0.180587  7
     0.002366     0.181702  8
     0.061464     0.191936  9
     0.067840     0.194568 10
     0.009356     0.196717 11
     0.272072     0.199294 12
     0.178691     0.203425 13
     0.064619     0.210281 14
     0.092772     0.213368 15
     0.005575     0.217160 16
     0.041500     0.220326 17
     0.079322     0.223305 18
     0.080527     0.224582 19
     0.006631     0.225948 20
     0.001529     0.226202 21
     0.006826     0.228666 22
     0.209725     0.232934 23
     0.403890     0.234194 24
     0.146245     0.237641 25
     0.094344     0.239456 26
     0.174178     0.241286 27
     0.044032     0.247616 28
     0.072894     0.248941 29
     0.003558     0.248941 30
     0.023721     0.250309 31
     0.058873     0.256719 32
     0.110652     0.258102 33
     0.015864     0.266451 34
     0.046153     0.269197 35
     0.069630     0.269634 36
     0.040481     0.270773 37
     0.025183     0.271748 38
     0.066545     0.274035 39
     0.195342     0.278356 40
     0.447529     0.395478 41
 
                       Excitation           Energy                Norm of
 Iteration 42         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.395477739        -0.0000011             0.2725316
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42662.687                   Wall time [min]:  7110.270
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.009012     0.058594  1
     0.026422     0.119993  2
     0.077140     0.128458  3
     0.009016     0.155500  4
     0.009041     0.161695  5
     0.119430     0.167093  6
     0.006090     0.180578  7
     0.000511     0.181443  8
     0.020647     0.191674  9
     0.060559     0.191994 10
     0.068116     0.194571 11
     0.274420     0.199308 12
     0.179971     0.203406 13
     0.061287     0.210144 14
     0.085841     0.212968 15
     0.016540     0.217120 16
     0.060162     0.220145 17
     0.104313     0.222325 18
     0.046084     0.224195 19
     0.046453     0.225323 20
     0.006409     0.225947 21
     0.007792     0.228337 22
     0.222317     0.232352 23
     0.284360     0.233840 24
     0.169088     0.236935 25
     0.105399     0.238455 26
     0.173914     0.241286 27
     0.063298     0.245392 28
     0.038070     0.248993 29
     0.016794     0.248993 30
     0.040799     0.249897 31
     0.082503     0.253017 32
     0.065710     0.257419 33
     0.029758     0.261341 34
     0.002472     0.266774 35
     0.015435     0.269436 36
     0.049498     0.270524 37
     0.077428     0.271036 38
     0.023418     0.271741 39
     0.086741     0.274147 40
     0.176890     0.281177 41
     0.444826     0.396585 42
 
                       Excitation           Energy                Norm of
 Iteration 43         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.396585122         0.0011074             0.2739773
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42689.505                   Wall time [min]:  7114.762
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.009153     0.058522  1
     0.026430     0.119992  2
     0.077132     0.128462  3
     0.009591     0.155417  4
     0.007037     0.161683  5
     0.117672     0.166869  6
     0.005203     0.180569  7
     0.001851     0.181415  8
     0.010606     0.190193  9
     0.053845     0.191983 10
     0.070819     0.194566 11
     0.275730     0.199216 12
     0.183009     0.203383 13
     0.044796     0.209936 14
     0.087172     0.211300 15
     0.044356     0.216619 16
     0.037223     0.220060 17
     0.117612     0.221347 18
     0.052769     0.224142 19
     0.042871     0.225271 20
     0.007474     0.225942 21
     0.008627     0.228335 22
     0.223293     0.232348 23
     0.284846     0.233849 24
     0.170607     0.236940 25
     0.124945     0.238292 26
     0.164541     0.241046 27
     0.072562     0.245191 28
     0.023359     0.249029 29
     0.032735     0.249029 30
     0.028975     0.249685 31
     0.085749     0.253053 32
     0.069813     0.257341 33
     0.019700     0.259572 34
     0.005867     0.266523 35
     0.022014     0.269391 36
     0.044124     0.270501 37
     0.047555     0.270980 38
     0.088824     0.271600 39
     0.104908     0.272676 40
     0.009069     0.274864 41
     0.171719     0.287730 42
     0.440993     0.398098 43
 
                       Excitation           Energy                Norm of
 Iteration 44         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.398098294         0.0015132             0.2760574
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42716.218                   Wall time [min]:  7119.203
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.009060     0.058412  1
     0.026489     0.119988  2
     0.077066     0.128445  3
     0.009246     0.155386  4
     0.007971     0.161516  5
     0.117490     0.166865  6
     0.005584     0.180566  7
     0.004193     0.180938  8
     0.027112     0.189596  9
     0.052045     0.191565 10
     0.071159     0.194570 11
     0.277881     0.199241 12
     0.191889     0.203195 13
     0.051381     0.209789 14
     0.082611     0.211159 15
     0.014491     0.215667 16
     0.057911     0.219003 17
     0.114910     0.221315 18
     0.031818     0.223567 19
     0.055270     0.224415 20
     0.017013     0.225879 21
     0.004736     0.228318 22
     0.206285     0.232323 23
     0.285902     0.233839 24
     0.172029     0.236944 25
     0.118404     0.238271 26
     0.101748     0.239993 27
     0.158754     0.242511 28
     0.025714     0.247742 29
     0.001649     0.249060 30
     0.102322     0.249060 31
     0.046461     0.251749 32
     0.068024     0.257356 33
     0.003146     0.259410 34
     0.021357     0.260565 35
     0.014951     0.267718 36
     0.017903     0.269410 37
     0.045180     0.270917 38
     0.074465     0.271427 39
     0.089787     0.272680 40
     0.077615     0.272982 41
     0.008384     0.274868 42
     0.171398     0.287729 43
     0.441013     0.398125 44
 
                       Excitation           Energy                Norm of
 Iteration 45         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.398125361         0.0000271             0.2760289
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42743.155                   Wall time [min]:  7123.676
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.009074     0.058408  1
     0.026489     0.119988  2
     0.077054     0.128447  3
     0.009498     0.155370  4
     0.009450     0.161402  5
     0.114902     0.166749  6
     0.012869     0.180418  7
     0.004998     0.180568  8
     0.016398     0.189158  9
     0.013790     0.190933 10
     0.095645     0.194526 11
     0.215101     0.197196 12
     0.191388     0.201064 13
     0.200608     0.203151 14
     0.051968     0.209799 15
     0.082164     0.211167 16
     0.003305     0.217497 17
     0.053524     0.218970 18
     0.094180     0.222484 19
     0.025125     0.223610 20
     0.077822     0.225253 21
     0.036630     0.225808 22
     0.005332     0.228320 23
     0.250967     0.232711 24
     0.365898     0.233746 25
     0.174099     0.237033 26
     0.090990     0.238440 27
     0.200217     0.241216 28
     0.005483     0.246562 29
     0.010515     0.249026 30
     0.095329     0.249026 31
     0.027190     0.251355 32
     0.090256     0.256710 33
     0.028576     0.258032 34
     0.009638     0.259978 35
     0.047095     0.267357 36
     0.023192     0.267903 37
     0.019631     0.269413 38
     0.000447     0.271111 39
     0.117911     0.271849 40
     0.105863     0.272956 41
     0.020525     0.273477 42
     0.011196     0.274994 43
     0.176741     0.289617 44
     0.439994     0.398453 45
 
                       Excitation           Energy                Norm of
 Iteration 46         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.398453091         0.0003277             0.2766219
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42770.420                   Wall time [min]:  7128.577
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.009175     0.058013  1
     0.026339     0.119981  2
     0.076442     0.128467  3
     0.009321     0.155370  4
     0.010786     0.161373  5
     0.111914     0.166314  6
     0.014202     0.180343  7
     0.004993     0.180568  8
     0.018166     0.189148  9
     0.023810     0.190746 10
     0.057161     0.192537 11
     0.072673     0.194570 12
     0.278546     0.199023 13
     0.197128     0.203176 14
     0.018319     0.207550 15
     0.071605     0.210064 16
     0.045789     0.215099 17
     0.063968     0.219026 18
     0.108828     0.221219 19
     0.037881     0.223465 20
     0.058693     0.224528 21
     0.009937     0.225869 22
     0.014597     0.228253 23
     0.175006     0.232444 24
     0.364602     0.233762 25
     0.152337     0.236930 26
     0.122731     0.238366 27
     0.214164     0.240932 28
     0.001662     0.246333 29
     0.067493     0.248966 30
     0.037830     0.248966 31
     0.030336     0.251324 32
     0.076969     0.256548 33
     0.033681     0.258013 34
     0.061839     0.259559 35
     0.065384     0.260251 36
     0.032622     0.267406 37
     0.006240     0.268101 38
     0.026172     0.269430 39
     0.003615     0.271119 40
     0.105057     0.272034 41
     0.100974     0.273067 42
     0.046438     0.273686 43
     0.006364     0.275103 44
     0.173702     0.290948 45
     0.439997     0.398547 46
 
                       Excitation           Energy                Norm of
 Iteration 47         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.398547034         0.0000939             0.2767097
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42797.324                   Wall time [min]:  7133.027
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.008960     0.057778  1
     0.026365     0.119976  2
     0.075815     0.128455  3
     0.009458     0.155370  4
     0.021026     0.160620  5
     0.101028     0.165790  6
     0.028753     0.178671  7
     0.005148     0.180567  8
     0.018444     0.189140  9
     0.024533     0.190555 10
     0.036416     0.192106 11
     0.082405     0.194526 12
     0.282282     0.198913 13
     0.151571     0.202444 14
     0.111119     0.206167 15
     0.043328     0.208206 16
     0.016744     0.212053 17
     0.057743     0.217452 18
     0.104926     0.220485 19
     0.053031     0.223446 20
     0.054641     0.224511 21
     0.005296     0.225878 22
     0.007730     0.228217 23
     0.181682     0.232399 24
     0.363351     0.233780 25
     0.151753     0.236926 26
     0.129055     0.238358 27
     0.212983     0.240768 28
     0.016185     0.244396 29
     0.044944     0.247434 30
     0.047964     0.248926 31
     0.155241     0.250365 32
     0.058802     0.251692 33
     0.022416     0.257110 34
     0.014738     0.258052 35
     0.008628     0.259837 36
     0.070984     0.264430 37
     0.024018     0.267597 38
     0.009181     0.268270 39
     0.028811     0.269464 40
     0.005891     0.271131 41
     0.103453     0.272123 42
     0.107050     0.273137 43
     0.035689     0.273697 44
     0.002180     0.275151 45
     0.173741     0.290950 46
     0.439692     0.398832 47
 
                       Excitation           Energy                Norm of
 Iteration 48         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.398832014         0.0002850             0.2771631
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42824.163                   Wall time [min]:  7137.538
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.009087     0.057731  1
     0.026602     0.119969  2
     0.076012     0.128336  3
     0.009441     0.155076  4
     0.020080     0.160447  5
     0.098738     0.165805  6
     0.031073     0.176621  7
     0.005658     0.180565  8
     0.014348     0.188184  9
     0.024235     0.190556 10
     0.028963     0.191940 11
     0.085440     0.194524 12
     0.290076     0.198732 13
     0.135209     0.201864 14
     0.052601     0.205617 15
     0.111421     0.207527 16
     0.021364     0.208827 17
     0.020347     0.213560 18
     0.070505     0.219231 19
     0.104179     0.220549 20
     0.047730     0.223437 21
     0.048186     0.224650 22
     0.005012     0.225880 23
     0.011571     0.228251 24
     0.168446     0.232526 25
     0.363418     0.233782 26
     0.151739     0.236927 27
     0.126485     0.238382 28
     0.225186     0.240938 29
     0.026940     0.246011 30
     0.007956     0.248642 31
     0.130208     0.249653 32
     0.086836     0.250852 33
     0.110502     0.254097 34
     0.026243     0.257988 35
     0.050656     0.259741 36
     0.045649     0.259973 37
     0.045628     0.266334 38
     0.006987     0.267931 39
     0.001194     0.268947 40
     0.038294     0.270116 41
     0.003317     0.271393 42
     0.110200     0.272141 43
     0.114638     0.273152 44
     0.004088     0.274552 45
     0.004417     0.275195 46
     0.169160     0.291178 47
     0.438852     0.399185 48
 
                       Excitation           Energy                Norm of
 Iteration 49         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.399184917         0.0003529             0.2779333
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42851.439                   Wall time [min]:  7142.429
 
 Calculate sigma vector for root 17
 
 Overlap with the target guess and the eigenvalue:
     0.009229     0.057711  1
     0.027730     0.119921  2
     0.075416     0.127963  3
     0.004483     0.154288  4
     0.023553     0.160127  5
     0.096254     0.165673  6
     0.029287     0.176459  7
     0.004766     0.180548  8
     0.013620     0.187959  9
     0.016162     0.190209 10
     0.038479     0.191847 11
     0.081086     0.193788 12
     0.248022     0.198418 13
     0.225655     0.200556 14
     0.224342     0.202061 15
     0.044065     0.206446 16
     0.050726     0.208208 17
     0.020082     0.212756 18
     0.088008     0.219127 19
     0.112423     0.220398 20
     0.053744     0.223305 21
     0.053040     0.224455 22
     0.005490     0.225881 23
     0.046059     0.227888 24
     0.336041     0.231845 25
     0.075058     0.232580 26
     0.129990     0.236913 27
     0.089899     0.238321 28
     0.165299     0.240775 29
     0.129238     0.245342 30
     0.046916     0.248554 31
     0.150805     0.249570 32
     0.100908     0.250599 33
     0.119536     0.252988 34
     0.025657     0.257923 35
     0.060905     0.259743 36
     0.046882     0.259956 37
     0.019254     0.265883 38
     0.029412     0.267891 39
     0.034739     0.268655 40
     0.044414     0.269507 41
     0.028618     0.270130 42
     0.111534     0.272145 43
     0.101080     0.272243 44
     0.120906     0.273302 45
     0.004144     0.275186 46
     0.092178     0.276487 47
     0.129779     0.293630 48
     0.438044     0.399482 49
 
                       Excitation           Energy                Norm of
 Iteration 50         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 17           0.399482312         0.0002974             0.2789903
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 42878.649                   Wall time [min]:  7147.060
 
 ERROR : Convergence not achieved in                     50  iterations!
 
 The micro iteration of pre-optimization has converged in 49 steps.
 
 
 ============================================================================
 
 The macro iteration of pre-optimization has converged in 50 steps!
 
 Starting DF-LR-CC2 iteration for root 17
 
 Iteration   1
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.892042195        -0.0234281             0.2905303
 ============================================================================
 CPU time [min]: 42905.782                   Wall time [min]:  7151.565
 
 Iteration   2
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.020410522        -0.1283683             0.1746376
 ============================================================================
 CPU time [min]: 42932.348                   Wall time [min]:  7156.169
 
 Iteration   3
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.021889429        -0.0014789             0.1342729
 ============================================================================
 CPU time [min]: 42958.777                   Wall time [min]:  7160.642
 
 Iteration   4
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.108161284        -0.0862719             0.1111183
 ============================================================================
 CPU time [min]: 42985.213                   Wall time [min]:  7165.103
 
 Iteration   5
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.089834841         0.0183264             0.1028394
 ============================================================================
 CPU time [min]: 43011.622                   Wall time [min]:  7169.555
 
 Iteration   6
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.098533337        -0.0086985             0.1056030
 ============================================================================
 CPU time [min]: 43038.162                   Wall time [min]:  7174.061
 
 Iteration   7
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.044118256         0.0544151             0.0949996
 ============================================================================
 CPU time [min]: 43064.875                   Wall time [min]:  7178.789
 
 Iteration   8
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.060143113        -0.0160249             0.0888517
 ============================================================================
 CPU time [min]: 43091.273                   Wall time [min]:  7183.204
 
 Iteration   9
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.063680261        -0.0035371             0.0843560
 ============================================================================
 CPU time [min]: 43117.828                   Wall time [min]:  7187.758
 
 Iteration  10
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.048146243         0.0155340             0.0809465
 ============================================================================
 CPU time [min]: 43144.309                   Wall time [min]:  7192.222
 
 Iteration  11
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.053262595        -0.0051164             0.0826087
 ============================================================================
 CPU time [min]: 43170.894                   Wall time [min]:  7196.717
 
 Iteration  12
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.064398880        -0.0111363             0.0692567
 ============================================================================
 CPU time [min]: 43197.460                   Wall time [min]:  7201.355
 
 Iteration  13
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.157969128        -0.0935702             0.0937395
 ============================================================================
 CPU time [min]: 43224.099                   Wall time [min]:  7205.832
 
 Iteration  14
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.160263650        -0.0022945             0.0703016
 ============================================================================
 CPU time [min]: 43250.629                   Wall time [min]:  7210.289
 
 Iteration  15
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.142454092         0.0178096             0.0735474
 ============================================================================
 CPU time [min]: 43277.617                   Wall time [min]:  7215.383
 
 Iteration  16
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.039078740         0.1033754             0.0656981
 ============================================================================
 CPU time [min]: 43304.661                   Wall time [min]:  7219.950
 
 
 Final result in atomic units for root 17:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total LR-CC2 energy:           -7714.039078739617
 CC2 excitation energy:             0.229017684838
 Spin multiplicity:                 1
 
 ============================================================================
 
 Oscillator strength is not implemented for CC2 method!
 Retrieve a J_ai^Q fitted MO integral list...
 Retrieve a J_ij^Q fitted MO integral list in upper triangle form...
 Retrieve a J_ab^Q fitted MO integral list in upper triangle form...
 Unpack the upper triangle lists
 
 Starting DF-CC2 iteration for root 18
 
 Iteration   1
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.224074969        -6.5326200             0.3749575
 ============================================================================
 CPU time [min]: 43318.803                   Wall time [min]:  7222.776
 
 Iteration   2
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.509130243        -0.2850553             0.2317369
 ============================================================================
 CPU time [min]: 43332.158                   Wall time [min]:  7224.971
 
 Iteration   3
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.881205268        -0.3720750             0.1441028
 ============================================================================
 CPU time [min]: 43345.703                   Wall time [min]:  7227.366
 
 Iteration   4
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.166827925        -0.2856227             0.0704870
 ============================================================================
 CPU time [min]: 43359.364                   Wall time [min]:  7229.586
 
 Iteration   5
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.156459450         0.0103685             0.0487592
 ============================================================================
 CPU time [min]: 43373.406                   Wall time [min]:  7232.345
 
 Iteration   6
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.251735938        -0.0952765             0.0308867
 ============================================================================
 CPU time [min]: 43386.931                   Wall time [min]:  7234.642
 
 Iteration   7
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.200247027         0.0514889             0.0308484
 ============================================================================
 CPU time [min]: 43400.824                   Wall time [min]:  7237.110
 
 Iteration   8
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.227847261        -0.0276002             0.0212913
 ============================================================================
 CPU time [min]: 43414.191                   Wall time [min]:  7239.309
 
 Iteration   9
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.241748349        -0.0139011             0.0160520
 ============================================================================
 CPU time [min]: 43428.016                   Wall time [min]:  7242.010
 
 Iteration  10
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.249378268        -0.0076299             0.0133484
 ============================================================================
 CPU time [min]: 43441.539                   Wall time [min]:  7244.263
 
 Iteration  11
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.255280459        -0.0059022             0.0102355
 ============================================================================
 CPU time [min]: 43455.435                   Wall time [min]:  7246.950
 
 Iteration  12
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.262415232        -0.0071348             0.0063985
 ============================================================================
 CPU time [min]: 43468.855                   Wall time [min]:  7249.163
 
 Iteration  13
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.267142744        -0.0047275             0.0031003
 ============================================================================
 CPU time [min]: 43482.276                   Wall time [min]:  7251.375
 
 Iteration  14
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268851837        -0.0017091             0.0015776
 ============================================================================
 CPU time [min]: 43495.592                   Wall time [min]:  7253.559
 
 Iteration  15
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269391877        -0.0005400             0.0010635
 ============================================================================
 CPU time [min]: 43509.160                   Wall time [min]:  7255.855
 
 Iteration  16
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269275915         0.0001160             0.0007348
 ============================================================================
 CPU time [min]: 43522.653                   Wall time [min]:  7258.059
 
 Iteration  17
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269388235        -0.0001123             0.0005578
 ============================================================================
 CPU time [min]: 43536.846                   Wall time [min]:  7260.858
 
 Iteration  18
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269335322         0.0000529             0.0004484
 ============================================================================
 CPU time [min]: 43550.267                   Wall time [min]:  7263.041
 
 Iteration  19
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269423161        -0.0000878             0.0003996
 ============================================================================
 CPU time [min]: 43564.202                   Wall time [min]:  7265.546
 
 Iteration  20
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269441003        -0.0000178             0.0003753
 ============================================================================
 CPU time [min]: 43578.134                   Wall time [min]:  7268.335
 
 Iteration  21
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269446722        -0.0000057             0.0002988
 ============================================================================
 CPU time [min]: 43591.492                   Wall time [min]:  7270.530
 
 Iteration  22
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269431739         0.0000150             0.0002314
 ============================================================================
 CPU time [min]: 43605.343                   Wall time [min]:  7273.189
 
 Iteration  23
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269441731        -0.0000100             0.0001540
 ============================================================================
 CPU time [min]: 43618.732                   Wall time [min]:  7275.394
 
 Iteration  24
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269430503         0.0000112             0.0001220
 ============================================================================
 CPU time [min]: 43632.060                   Wall time [min]:  7277.617
 
 Iteration  25
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269426606         0.0000039             0.0001004
 ============================================================================
 CPU time [min]: 43646.087                   Wall time [min]:  7280.402
 
 Iteration  26
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269414715         0.0000119             0.0000750
 ============================================================================
 CPU time [min]: 43659.470                   Wall time [min]:  7282.598
 
 Iteration  27
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269411329         0.0000034             0.0000568
 ============================================================================
 CPU time [min]: 43672.880                   Wall time [min]:  7284.804
 
 Iteration  28
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269411506        -0.0000002             0.0000374
 ============================================================================
 CPU time [min]: 43686.140                   Wall time [min]:  7286.982
 
 Iteration  29
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269421374        -0.0000099             0.0000209
 ============================================================================
 CPU time [min]: 43699.536                   Wall time [min]:  7289.189
 
 Iteration  30
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269427394        -0.0000060             0.0000125
 ============================================================================
 CPU time [min]: 43712.929                   Wall time [min]:  7291.382
 
 Iteration  31
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269429160        -0.0000018             0.0000085
 ============================================================================
 CPU time [min]: 43726.389                   Wall time [min]:  7293.579
 
 Iteration  32
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269429694        -0.0000005             0.0000065
 ============================================================================
 CPU time [min]: 43739.893                   Wall time [min]:  7295.895
 
 Iteration  33
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269430375        -0.0000007             0.0000057
 ============================================================================
 CPU time [min]: 43753.272                   Wall time [min]:  7298.084
 
 Iteration  34
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269430609        -0.0000002             0.0000051
 ============================================================================
 CPU time [min]: 43766.720                   Wall time [min]:  7300.301
 
 Iteration  35
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269429906         0.0000007             0.0000045
 ============================================================================
 CPU time [min]: 43780.078                   Wall time [min]:  7302.516
 
 Iteration  36
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269428151         0.0000018             0.0000037
 ============================================================================
 CPU time [min]: 43793.498                   Wall time [min]:  7304.709
 
 Iteration  37
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269427545         0.0000006             0.0000032
 ============================================================================
 CPU time [min]: 43807.039                   Wall time [min]:  7307.014
 
 Iteration  38
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269427692        -0.0000001             0.0000025
 ============================================================================
 CPU time [min]: 43820.441                   Wall time [min]:  7309.194
 
 Iteration  39
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269428311        -0.0000006             0.0000017
 ============================================================================
 CPU time [min]: 43833.955                   Wall time [min]:  7311.496
 
 Iteration  40
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269428660        -0.0000003             0.0000012
 ============================================================================
 CPU time [min]: 43847.368                   Wall time [min]:  7313.705
 
 Iteration  41
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269428819        -0.0000002             0.0000009
 ============================================================================
 CPU time [min]: 43860.749                   Wall time [min]:  7315.915
 
 The CC2 iteration has converged in 41 steps.
 
 Final result in atomic units for root 18:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total MP2 energy:              -7713.224074969379
 MP2 correlation energy:           -6.532620042550
 Total CC2 energy:              -7714.269428819062
 CC2 correlation energy:           -7.577973892233
 
 ============================================================================
 
 Calculate intermediates and store those on disk
 for excited state calculations...
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 ============================================================================
 
 Projection
 
 Overlap of the k-th CIS EV with the previous second order method EVs:
 -0.005056    1
 -0.007328    2
  0.316280    3
 -0.005954    4
  0.010055    5
 -0.010880    6
  0.112986    7
  0.020706    8
  0.104473    9
 -0.172317   10
 -0.012025   11
 -0.019184   12
  0.010745   13
 -0.001936   14
 -0.027573   15
  0.036111   16
  0.027123   17
 
 Second order method overlap matrix:
   1.0000000  -0.0390694  -0.0002319  -0.0069252  -0.0144578   0.0250626   0.0080949   0.0032420   0.0018413   0.0001879   0.0492100   0.0072753   0.0107491  -0.0215966  -0.0049241   0.0328363   0.0081174
  -0.0390694   1.0000000   0.0040512   0.0040154   0.0053004   0.0445719  -0.0033417   0.0078101  -0.0100023   0.0000360  -0.0163927  -0.0005821  -0.0025471   0.0055915  -0.0009723  -0.0158288   0.0013233
  -0.0002319   0.0040512   1.0000000   0.0046876   0.0211970   0.0171967   0.1017540  -0.0843365   0.0321121  -0.1243661   0.0290000  -0.1159331  -0.0252605  -0.0812919  -0.0654316   0.0003433  -0.0257948
  -0.0069252   0.0040154   0.0046876   1.0000000   0.5090275   0.2416813  -0.0140304  -0.4152321   0.0556351  -0.2103349   0.1679201   0.0689753  -0.5987012   0.4656178   0.1480772  -0.3178900  -0.0092444
  -0.0144578   0.0053004   0.0211970   0.5090275   1.0000000   0.2905122  -0.1039775  -0.6544305  -0.0439521  -0.3442118   0.1876656   0.1445630  -0.6566403   0.4862805   0.2602136  -0.2149933   0.1079999
   0.0250626   0.0445719   0.0171967   0.2416813   0.2905122   1.0000000   0.0285315  -0.2046565   0.0381960  -0.1426806   0.0937995  -0.0166437  -0.3157763   0.2290234   0.1346918  -0.1048822   0.0149967
   0.0080949  -0.0033417   0.1017540  -0.0140304  -0.1039775   0.0285315   1.0000000   0.1238315   0.1982407  -0.1604446  -0.0945952  -0.0506304  -0.1104803  -0.0701586   0.0259236  -0.0247952  -0.3272081
   0.0032420   0.0078101  -0.0843365  -0.4152321  -0.6544305  -0.2046565   0.1238315   1.0000000   0.0299060   0.0914250  -0.1213906   0.0516399   0.6201421  -0.3857736  -0.2472135   0.3306488   0.0431661
   0.0018413  -0.0100023   0.0321121   0.0556351  -0.0439521   0.0381960   0.1982407   0.0299060   1.0000000  -0.1271811  -0.0761412  -0.3530328  -0.0502802  -0.2446402  -0.1258472  -0.3383346  -0.1584984
   0.0001879   0.0000360  -0.1243661  -0.2103349  -0.3442118  -0.1426806  -0.1604446   0.0914250  -0.1271811   1.0000000   0.0246324   0.1109272   0.0461157  -0.0413297  -0.0083854   0.0244576  -0.0005473
   0.0492100  -0.0163927   0.0290000   0.1679201   0.1876656   0.0937995  -0.0945952  -0.1213906  -0.0761412   0.0246324   1.0000000   0.3500153  -0.1431255   0.2935524   0.2138496   0.0408735  -0.0734737
   0.0072753  -0.0005821  -0.1159331   0.0689753   0.1445630  -0.0166437  -0.0506304   0.0516399  -0.3530328   0.1109272   0.3500153   1.0000000  -0.0192852   0.3379591   0.4739257   0.3590228  -0.0316379
   0.0107491  -0.0025471  -0.0252605  -0.5987012  -0.6566403  -0.3157763  -0.1104803   0.6201421  -0.0502802   0.0461157  -0.1431255  -0.0192852   1.0000000  -0.5700955  -0.2230909   0.3455867   0.0146839
  -0.0215966   0.0055915  -0.0812919   0.4656178   0.4862805   0.2290234  -0.0701586  -0.3857736  -0.2446402  -0.0413297   0.2935524   0.3379591  -0.5700955   1.0000000   0.4767771   0.2757797  -0.1057490
  -0.0049241  -0.0009723  -0.0654316   0.1480772   0.2602136   0.1346918   0.0259236  -0.2472135  -0.1258472  -0.0083854   0.2138496   0.4739257  -0.2230909   0.4767771   1.0000000   0.2617058  -0.2919617
   0.0328363  -0.0158288   0.0003433  -0.3178900  -0.2149933  -0.1048822  -0.0247952   0.3306488  -0.3383346   0.0244576   0.0408735   0.3590228   0.3455867   0.2757797   0.2617058   1.0000000  -0.0166482
   0.0081174   0.0013233  -0.0257948  -0.0092444   0.1079999   0.0149967  -0.3272081   0.0431661  -0.1584984  -0.0005473  -0.0734737  -0.0316379   0.0146839  -0.1057490  -0.2919617  -0.0166482   1.0000000
 
 Calculate pre-optimized initial guesses for cc2 calculations
 Incore algorithm
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.314818  1
 
 Threshold for this macro iteration:   0.1458142406
 
                       Excitation           Energy                Norm of
 Iteration  1         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.314818143         0.1458142             0.1399602
 ============================================================================
  1/ 1 states have converged.
 
 CPU time [min]: 43901.471                   Wall time [min]:  7323.365
 
 
 The micro iteration of pre-optimization has converged in  1 steps.
 
 
 ============================================================================
 Restart
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.270997  1
 
 Threshold for this macro iteration:   0.0438212863
 
                       Excitation           Energy                Norm of
 Iteration  2         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.270996856        -0.0438213             0.1584642
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 43928.352                   Wall time [min]:  7327.965
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.514950     0.132110  1
     0.776174     0.338772  2
 
                       Excitation           Energy                Norm of
 Iteration  3         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.338772367         0.0677755             0.1974331
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 43955.669                   Wall time [min]:  7332.712
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.514611     0.132126  1
     0.037585     0.222537  2
     0.773208     0.339420  3
 
                       Excitation           Energy                Norm of
 Iteration  4         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.339420420         0.0006481             0.1977101
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 43982.756                   Wall time [min]:  7337.326
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.336839     0.126036  1
     0.430114     0.136055  2
     0.031263     0.223646  3
     0.772193     0.339526  4
 
                       Excitation           Energy                Norm of
 Iteration  5         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.339525799         0.0001054             0.1973685
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44009.833                   Wall time [min]:  7341.845
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.233990     0.115994  1
     0.016235     0.134800  2
     0.482781     0.136811  3
     0.021860     0.224158  4
     0.767937     0.340375  5
 
                       Excitation           Energy                Norm of
 Iteration  6         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.340375146         0.0008493             0.1974870
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44036.854                   Wall time [min]:  7346.332
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.092222     0.102988  1
     0.364889     0.132668  2
     0.399287     0.135838  3
     0.065543     0.180833  4
     0.007692     0.224772  5
     0.760800     0.344264  6
 
                       Excitation           Energy                Norm of
 Iteration  7         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.344264009         0.0038889             0.2030583
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44063.807                   Wall time [min]:  7350.847
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.101706     0.102310  1
     0.423969     0.131935  2
     0.293214     0.135101  3
     0.124758     0.158017  4
     0.036187     0.189912  5
     0.009776     0.226095  6
     0.760789     0.344444  7
 
                       Excitation           Energy                Norm of
 Iteration  8         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.344443868         0.0001799             0.2024440
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44090.850                   Wall time [min]:  7355.340
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.101128     0.102302  1
     0.438708     0.129442  2
     0.069526     0.134060  3
     0.231947     0.148119  4
     0.034484     0.180947  5
     0.035568     0.189907  6
     0.008472     0.226259  7
     0.759714     0.345146  8
 
                       Excitation           Energy                Norm of
 Iteration  9         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.345145982         0.0007021             0.2033559
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44118.351                   Wall time [min]:  7360.284
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.122065     0.101462  1
     0.405044     0.125731  2
     0.033200     0.134034  3
     0.205483     0.148030  4
     0.162303     0.160425  5
     0.030173     0.187963  6
     0.002008     0.194775  7
     0.002989     0.227635  8
     0.760020     0.345161  9
 
                       Excitation           Energy                Norm of
 Iteration 10         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.345160697         0.0000147             0.2022743
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44145.445                   Wall time [min]:  7364.805
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.166278     0.099856  1
     0.340126     0.118847  2
     0.003500     0.134000  3
     0.107216     0.147537  4
     0.296158     0.151758  5
     0.027875     0.174116  6
     0.033655     0.189465  7
     0.003081     0.195041  8
     0.006903     0.228183  9
     0.758723     0.346489 10
 
                       Excitation           Energy                Norm of
 Iteration 11         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.346488690         0.0013280             0.2016758
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44172.479                   Wall time [min]:  7369.289
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.166314     0.099856  1
     0.337938     0.118676  2
     0.001694     0.133991  3
     0.109602     0.147262  4
     0.296082     0.151741  5
     0.034179     0.159130  6
     0.029879     0.189422  7
     0.033854     0.192937  8
     0.082310     0.205885  9
     0.002054     0.228902 10
     0.755826     0.347541 11
 
                       Excitation           Energy                Norm of
 Iteration 12         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.347541238         0.0010525             0.2017761
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44199.999                   Wall time [min]:  7374.031
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.173309     0.099772  1
     0.336641     0.117325  2
     0.005250     0.133907  3
     0.079027     0.146878  4
     0.309128     0.151269  5
     0.052122     0.158464  6
     0.020884     0.171084  7
     0.026351     0.192918  8
     0.097998     0.202472  9
     0.000994     0.211704 10
     0.030954     0.235366 11
     0.750311     0.350106 12
 
                       Excitation           Energy                Norm of
 Iteration 13         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.350106482         0.0025652             0.2036800
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44227.155                   Wall time [min]:  7378.585
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.186034     0.099696  1
     0.321308     0.114452  2
     0.003662     0.133903  3
     0.078969     0.146410  4
     0.303537     0.151099  5
     0.048265     0.158450  6
     0.022874     0.167809  7
     0.026658     0.184646  8
     0.018617     0.193411  9
     0.032654     0.211336 10
     0.189172     0.223183 11
     0.015798     0.235679 12
     0.742693     0.351871 13
 
                       Excitation           Energy                Norm of
 Iteration 14         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.351871488         0.0017650             0.2052991
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44254.374                   Wall time [min]:  7383.138
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.189970     0.099720  1
     0.315107     0.112772  2
     0.002967     0.133902  3
     0.081233     0.146340  4
     0.300463     0.151070  5
     0.039021     0.158339  6
     0.056391     0.164765  7
     0.044042     0.182854  8
     0.026245     0.192460  9
     0.039970     0.211253 10
     0.167608     0.220335 11
     0.089168     0.226832 12
     0.017620     0.236461 13
     0.742078     0.352030 14
 
                       Excitation           Energy                Norm of
 Iteration 15         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.352030080         0.0001586             0.2052450
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44281.428                   Wall time [min]:  7387.679
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.188314     0.097400  1
     0.291091     0.112515  2
     0.006092     0.133890  3
     0.090641     0.145801  4
     0.296870     0.151048  5
     0.026586     0.158177  6
     0.072461     0.161655  7
     0.043979     0.182820  8
     0.017234     0.191005  9
     0.002284     0.203784 10
     0.012725     0.212863 11
     0.211339     0.223457 12
     0.011473     0.228548 13
     0.017534     0.238209 14
     0.738411     0.352851 15
 
                       Excitation           Energy                Norm of
 Iteration 16         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.352851035         0.0008210             0.2071209
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44308.589                   Wall time [min]:  7392.214
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.148226     0.096597  1
     0.303294     0.109723  2
     0.006890     0.133888  3
     0.066530     0.145420  4
     0.289512     0.150437  5
     0.022609     0.158191  6
     0.083993     0.161738  7
     0.030420     0.182721  8
     0.027242     0.190791  9
     0.047395     0.202560 10
     0.077257     0.213092 11
     0.004230     0.213092 12
     0.231964     0.223648 13
     0.023475     0.228596 14
     0.041457     0.238824 15
     0.734245     0.353632 16
 
                       Excitation           Energy                Norm of
 Iteration 17         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.353632116         0.0007811             0.2082356
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44335.648                   Wall time [min]:  7396.731
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.152594     0.095551  1
     0.299908     0.109639  2
     0.008359     0.133882  3
     0.079497     0.145082  4
     0.289939     0.150414  5
     0.019876     0.158139  6
     0.085350     0.161406  7
     0.034510     0.182550  8
     0.036332     0.188775  9
     0.024360     0.196366 10
     0.046947     0.202559 11
     0.028576     0.212921 12
     0.090675     0.218368 13
     0.232261     0.223649 14
     0.020590     0.228625 15
     0.037640     0.239174 16
     0.734162     0.353652 17
 
                       Excitation           Energy                Norm of
 Iteration 18         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.353651623         0.0000195             0.2081637
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44363.229                   Wall time [min]:  7401.635
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.158839     0.095541  1
     0.292986     0.105602  2
     0.003652     0.133838  3
     0.083176     0.145003  4
     0.294193     0.150468  5
     0.026865     0.157891  6
     0.079505     0.161301  7
     0.046138     0.182230  8
     0.039419     0.188754  9
     0.054255     0.194967 10
     0.042130     0.196510 11
     0.045829     0.202558 12
     0.020338     0.213105 13
     0.118278     0.218778 14
     0.228136     0.223874 15
     0.017195     0.228644 16
     0.039080     0.239329 17
     0.734325     0.353871 18
 
                       Excitation           Energy                Norm of
 Iteration 19         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.353870665         0.0002190             0.2070523
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44390.307                   Wall time [min]:  7406.229
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.257732     0.093175  1
     0.191445     0.099829  2
     0.007125     0.133372  3
     0.110647     0.143933  4
     0.229473     0.149099  5
     0.035460     0.157843  6
     0.022288     0.159177  7
     0.009216     0.181821  8
     0.161426     0.185754  9
     0.015326     0.193187 10
     0.037798     0.195535 11
     0.077737     0.202377 12
     0.138816     0.210261 13
     0.004058     0.213277 14
     0.121066     0.218986 15
     0.305313     0.225394 16
     0.134435     0.228978 17
     0.076686     0.239323 18
     0.677877     0.367225 19
 
                       Excitation           Energy                Norm of
 Iteration 20         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.367224604         0.0133539             0.2160543
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44417.469                   Wall time [min]:  7410.735
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.260513     0.093124  1
     0.183684     0.099351  2
     0.006849     0.133369  3
     0.117187     0.143629  4
     0.221761     0.148936  5
     0.038388     0.157826  6
     0.022610     0.159176  7
     0.018112     0.180216  8
     0.001886     0.186518  9
     0.170123     0.186518 10
     0.039147     0.193373 11
     0.043371     0.199971 12
     0.019282     0.205232 13
     0.126861     0.211539 14
     0.016144     0.213315 15
     0.059996     0.218096 16
     0.295375     0.226477 17
     0.163522     0.229034 18
     0.064844     0.239474 19
     0.676071     0.367558 20
 
                       Excitation           Energy                Norm of
 Iteration 21         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.367557504         0.0003329             0.2161928
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44444.817                   Wall time [min]:  7415.321
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.277918     0.092242  1
     0.137548     0.098241  2
     0.008258     0.133314  3
     0.119291     0.143557  4
     0.205549     0.148553  5
     0.022954     0.157812  6
     0.002568     0.159077  7
     0.082550     0.174257  8
     0.023986     0.183284  9
     0.176112     0.186278 10
     0.122440     0.188058 11
     0.045622     0.199889 12
     0.002624     0.203967 13
     0.020415     0.205269 14
     0.129276     0.211865 15
     0.047484     0.213427 16
     0.104754     0.217796 17
     0.292854     0.226415 18
     0.182534     0.229224 19
     0.067775     0.239482 20
     0.669139     0.369388 21
 
                       Excitation           Energy                Norm of
 Iteration 22         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.369388123         0.0018306             0.2172546
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44471.880                   Wall time [min]:  7419.792
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.287526     0.090495  1
     0.086910     0.097565  2
     0.009669     0.133287  3
     0.118387     0.143563  4
     0.204520     0.148550  5
     0.022075     0.157772  6
     0.004327     0.159021  7
     0.082300     0.174241  8
     0.034788     0.183186  9
     0.173683     0.185956 10
     0.109360     0.188139 11
     0.022895     0.193135 12
     0.045544     0.199890 13
     0.002111     0.204554 14
     0.031862     0.205555 15
     0.110649     0.213173 16
     0.104829     0.213505 17
     0.111587     0.218599 18
     0.300846     0.226638 19
     0.226052     0.229461 20
     0.071357     0.239474 21
     0.664105     0.370474 22
 
                       Excitation           Energy                Norm of
 Iteration 23         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.370473930         0.0010858             0.2172907
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44499.004                   Wall time [min]:  7424.301
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.285615     0.086718  1
     0.035889     0.097073  2
     0.008037     0.133046  3
     0.127995     0.142885  4
     0.165934     0.147786  5
     0.014616     0.157294  6
     0.028893     0.158680  7
     0.130328     0.171986  8
     0.036746     0.182793  9
     0.176888     0.186014 10
     0.110293     0.188134 11
     0.055014     0.192051 12
     0.048653     0.199840 13
     0.018661     0.204720 14
     0.006542     0.204720 15
     0.112964     0.211302 16
     0.098233     0.213556 17
     0.121687     0.218449 18
     0.279057     0.225786 19
     0.210969     0.229532 20
     0.001618     0.237130 21
     0.054082     0.239251 22
     0.658811     0.371737 23
 
                       Excitation           Energy                Norm of
 Iteration 24         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.371737116         0.0012632             0.2173880
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44526.379                   Wall time [min]:  7428.854
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.285578     0.086661  1
     0.034746     0.097044  2
     0.008017     0.133045  3
     0.126840     0.142854  4
     0.166034     0.147721  5
     0.016600     0.157227  6
     0.028950     0.158674  7
     0.132114     0.171868  8
     0.062430     0.182772  9
     0.152921     0.184455 10
     0.085993     0.188341 11
     0.062831     0.192005 12
     0.061165     0.195762 13
     0.090699     0.201989 14
     0.040605     0.204956 15
     0.140361     0.210597 16
     0.088117     0.213370 17
     0.095879     0.218887 18
     0.163599     0.218887 19
     0.048406     0.228937 20
     0.150713     0.236394 21
     0.125766     0.236394 22
     0.034404     0.240305 23
     0.657383     0.371992 24
 
                       Excitation           Energy                Norm of
 Iteration 25         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.371991983         0.0002549             0.2177372
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44553.537                   Wall time [min]:  7433.460
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.278729     0.083225  1
     0.006645     0.096741  2
     0.004884     0.132925  3
     0.126902     0.142761  4
     0.153988     0.147475  5
     0.028685     0.157163  6
     0.036162     0.158602  7
     0.154522     0.170739  8
     0.002846     0.181364  9
     0.147204     0.183979 10
     0.087319     0.188274 11
     0.059471     0.191359 12
     0.066074     0.195409 13
     0.084508     0.202055 14
     0.015966     0.203897 15
     0.139573     0.210617 16
     0.073691     0.212913 17
     0.010890     0.218310 18
     0.221352     0.218310 19
     0.013338     0.220985 20
     0.071703     0.229278 21
     0.083885     0.237230 22
     0.212497     0.237230 23
     0.157085     0.242120 24
     0.651826     0.373105 25
 
                       Excitation           Energy                Norm of
 Iteration 26         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.373104575         0.0011126             0.2178541
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44580.556                   Wall time [min]:  7437.988
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.277524     0.082475  1
     0.003008     0.096712  2
     0.003874     0.132836  3
     0.126875     0.142727  4
     0.150602     0.147414  5
     0.033883     0.157174  6
     0.039186     0.158593  7
     0.156637     0.170738  8
     0.030724     0.180864  9
     0.149523     0.183795 10
     0.091789     0.188284 11
     0.076194     0.191012 12
     0.069832     0.194459 13
     0.102596     0.201094 14
     0.067340     0.202405 15
     0.138737     0.210639 16
     0.077705     0.212817 17
     0.054943     0.218169 18
     0.180315     0.218169 19
     0.118328     0.219172 20
     0.073051     0.229278 21
     0.095397     0.231706 22
     0.044066     0.238034 23
     0.162359     0.238034 24
     0.162126     0.242136 25
     0.651805     0.373122 26
 
                       Excitation           Energy                Norm of
 Iteration 27         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.373121740         0.0000172             0.2179325
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44607.639                   Wall time [min]:  7442.499
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.274127     0.079999  1
     0.006299     0.096635  2
     0.003564     0.132834  3
     0.126171     0.142492  4
     0.143263     0.147319  5
     0.039629     0.157257  6
     0.039279     0.158594  7
     0.121392     0.169740  8
     0.138606     0.178112  9
     0.149003     0.183557 10
     0.111804     0.188211 11
     0.092785     0.190087 12
     0.057860     0.193560 13
     0.102487     0.200925 14
     0.062786     0.202500 15
     0.134142     0.210336 16
     0.067148     0.212871 17
     0.141993     0.217459 18
     0.067907     0.217459 19
     0.225843     0.218928 20
     0.006331     0.226308 21
     0.069321     0.229327 22
     0.171722     0.234270 23
     0.069710     0.237516 24
     0.002580     0.240323 25
     0.133883     0.251436 26
     0.651675     0.373120 27
 
                       Excitation           Energy                Norm of
 Iteration 28         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.373120457        -0.0000013             0.2176423
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44634.965                   Wall time [min]:  7447.150
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.257458     0.073372  1
     0.038649     0.096072  2
     0.000928     0.132516  3
     0.118805     0.141883  4
     0.124395     0.147117  5
     0.033219     0.157051  6
     0.029810     0.158525  7
     0.133910     0.169561  8
     0.132992     0.178094  9
     0.156937     0.183490 10
     0.098786     0.188154 11
     0.133993     0.188999 12
     0.057860     0.193560 13
     0.104026     0.200862 14
     0.062296     0.202531 15
     0.105240     0.209430 16
     0.065219     0.212906 17
     0.116283     0.217325 18
     0.077026     0.217325 19
     0.137895     0.218243 20
     0.131527     0.223836 21
     0.046276     0.229270 22
     0.010652     0.233132 23
     0.145387     0.235584 24
     0.185308     0.238538 25
     0.121741     0.240275 26
     0.120218     0.251477 27
     0.635682     0.377750 28
 
                       Excitation           Energy                Norm of
 Iteration 29         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.377750098         0.0046296             0.2209529
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44662.810                   Wall time [min]:  7452.345
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.251299     0.070413  1
     0.047273     0.095899  2
     0.002915     0.132497  3
     0.122774     0.141833  4
     0.127276     0.147116  5
     0.050060     0.155840  6
     0.024817     0.158397  7
     0.136091     0.169587  8
     0.145255     0.177443  9
     0.134133     0.183062 10
     0.086113     0.187215 11
     0.137545     0.188322 12
     0.071322     0.193305 13
     0.098371     0.199292 14
     0.055968     0.202649 15
     0.092594     0.209251 16
     0.075412     0.212244 17
     0.091452     0.217051 18
     0.093600     0.217051 19
     0.106112     0.218263 20
     0.128045     0.223848 21
     0.056337     0.229171 22
     0.071558     0.232003 23
     0.096463     0.235491 24
     0.159949     0.235491 25
     0.122525     0.240266 26
     0.061283     0.242632 27
     0.118059     0.251439 28
     0.635650     0.377747 29
 
                       Excitation           Energy                Norm of
 Iteration 30         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.377747303        -0.0000028             0.2209210
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44689.787                   Wall time [min]:  7456.877
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.246383     0.068167  1
     0.048109     0.095898  2
     0.002882     0.132496  3
     0.119835     0.141707  4
     0.123585     0.147078  5
     0.051988     0.155820  6
     0.026019     0.158386  7
     0.132874     0.169577  8
     0.148966     0.177420  9
     0.121914     0.182977 10
     0.165159     0.184046 11
     0.109165     0.188174 12
     0.082981     0.192913 13
     0.096997     0.199262 14
     0.060313     0.202602 15
     0.099377     0.208974 16
     0.075682     0.212253 17
     0.078755     0.216715 18
     0.079089     0.216715 19
     0.100613     0.218250 20
     0.129944     0.223841 21
     0.062195     0.229154 22
     0.146258     0.232017 23
     0.153702     0.232353 24
     0.139196     0.235377 25
     0.214887     0.238965 26
     0.033589     0.240959 27
     0.114039     0.251026 28
     0.021814     0.254564 29
     0.633732     0.378306 30
 
                       Excitation           Energy                Norm of
 Iteration 31         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.378306482         0.0005592             0.2210432
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44717.065                   Wall time [min]:  7461.522
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.245238     0.067082  1
     0.043348     0.095678  2
     0.002147     0.132393  3
     0.119076     0.141161  4
     0.106272     0.146761  5
     0.052507     0.155820  6
     0.035013     0.158308  7
     0.135586     0.167864  8
     0.149060     0.176868  9
     0.104057     0.182189 10
     0.165528     0.184036 11
     0.109229     0.188173 12
     0.080674     0.192547 13
     0.052524     0.197868 14
     0.079755     0.202380 15
     0.121258     0.208353 16
     0.075988     0.212258 17
     0.009401     0.214119 18
     0.143206     0.217071 19
     0.126527     0.218560 20
     0.042663     0.221504 21
     0.129301     0.223787 22
     0.060267     0.229157 23
     0.086322     0.231950 24
     0.189273     0.233627 25
     0.127913     0.235398 26
     0.218499     0.238931 27
     0.027557     0.241441 28
     0.113369     0.251109 29
     0.046771     0.264357 30
     0.631207     0.379090 31
 
                       Excitation           Energy                Norm of
 Iteration 32         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.379089906         0.0007834             0.2212916
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44744.341                   Wall time [min]:  7466.050
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.245284     0.067077  1
     0.043247     0.095484  2
     0.002623     0.132374  3
     0.119616     0.141135  4
     0.105859     0.146737  5
     0.052453     0.155819  6
     0.034854     0.158296  7
     0.134523     0.167808  8
     0.149358     0.176763  9
     0.104038     0.182189 10
     0.166233     0.183974 11
     0.108161     0.188172 12
     0.081317     0.192523 13
     0.048610     0.197650 14
     0.084749     0.202294 15
     0.122763     0.208195 16
     0.072774     0.212230 17
     0.008268     0.214112 18
     0.142727     0.217054 19
     0.128701     0.218481 20
     0.044678     0.221529 21
     0.123312     0.223609 22
     0.067565     0.229110 23
     0.113166     0.231021 24
     0.048625     0.232447 25
     0.130959     0.235389 26
     0.177902     0.239188 27
     0.040141     0.240169 28
     0.032399     0.241922 29
     0.117827     0.251273 30
     0.050147     0.264459 31
     0.630744     0.379327 32
 
                       Excitation           Energy                Norm of
 Iteration 33         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.379326785         0.0002369             0.2217366
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44771.436                   Wall time [min]:  7470.558
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.245940     0.066775  1
     0.043092     0.095482  2
     0.003030     0.132373  3
     0.121977     0.141001  4
     0.102524     0.146587  5
     0.054137     0.155688  6
     0.035628     0.158292  7
     0.119609     0.166789  8
     0.163856     0.176387  9
     0.084706     0.181856 10
     0.167341     0.183841 11
     0.121321     0.188079 12
     0.090757     0.192318 13
     0.054145     0.196478 14
     0.088685     0.202168 15
     0.075861     0.206012 16
     0.076492     0.210710 17
     0.067716     0.212576 18
     0.093577     0.217320 19
     0.078014     0.217320 20
     0.130179     0.218854 21
     0.108096     0.223372 22
     0.098931     0.224350 23
     0.062864     0.229126 24
     0.097138     0.231335 25
     0.045962     0.235260 26
     0.273685     0.237042 27
     0.009193     0.240410 28
     0.008763     0.240410 29
     0.045028     0.242707 30
     0.100035     0.253118 31
     0.050882     0.264524 32
     0.630770     0.379398 33
 
                       Excitation           Energy                Norm of
 Iteration 34         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.379398352         0.0000716             0.2219333
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44798.438                   Wall time [min]:  7475.105
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.245413     0.066606  1
     0.043268     0.095479  2
     0.001661     0.132198  3
     0.121774     0.140827  4
     0.098702     0.146522  5
     0.056670     0.155648  6
     0.035959     0.158290  7
     0.120243     0.166648  8
     0.164198     0.176383  9
     0.085114     0.181861 10
     0.168098     0.183847 11
     0.126824     0.187789 12
     0.082906     0.191989 13
     0.045236     0.196362 14
     0.092119     0.202187 15
     0.082059     0.205903 16
     0.063051     0.210490 17
     0.054914     0.212716 18
     0.074477     0.217054 19
     0.002664     0.217054 20
     0.134804     0.218816 21
     0.001704     0.220436 22
     0.123705     0.223632 23
     0.060606     0.228831 24
     0.113108     0.231381 25
     0.052308     0.234299 26
     0.279296     0.236988 27
     0.070586     0.239799 28
     0.007284     0.240428 29
     0.045688     0.242762 30
     0.058739     0.246957 31
     0.078495     0.253585 32
     0.046293     0.264710 33
     0.629597     0.379763 34
 
                       Excitation           Energy                Norm of
 Iteration 35         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.379763107         0.0003648             0.2214702
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44825.596                   Wall time [min]:  7479.605
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.244824     0.066349  1
     0.043611     0.095470  2
     0.001536     0.131935  3
     0.121237     0.140371  4
     0.091301     0.146402  5
     0.061089     0.155526  6
     0.035263     0.158273  7
     0.116983     0.166603  8
     0.167202     0.176158  9
     0.088243     0.181956 10
     0.184013     0.184001 11
     0.167562     0.185514 12
     0.067370     0.191907 13
     0.041446     0.196377 14
     0.052704     0.200539 15
     0.069212     0.205416 16
     0.127425     0.206783 17
     0.108554     0.210516 18
     0.078136     0.212274 19
     0.047682     0.217614 20
     0.134808     0.217614 21
     0.105038     0.219136 22
     0.113078     0.223210 23
     0.042696     0.228372 24
     0.063018     0.229504 25
     0.088389     0.232302 26
     0.229666     0.236148 27
     0.223480     0.237549 28
     0.047949     0.240457 29
     0.020436     0.242127 30
     0.042798     0.242666 31
     0.076323     0.252207 32
     0.041435     0.254164 33
     0.046530     0.264776 34
     0.629503     0.379817 35
 
                       Excitation           Energy                Norm of
 Iteration 36         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.379817056         0.0000539             0.2212245
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44853.006                   Wall time [min]:  7484.222
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.242670     0.065308  1
     0.044911     0.095452  2
     0.000359     0.131631  3
     0.121313     0.140372  4
     0.090352     0.146370  5
     0.064385     0.155350  6
     0.035005     0.158265  7
     0.114351     0.166474  8
     0.169433     0.176090  9
     0.098123     0.181806 10
     0.175435     0.183796 11
     0.142745     0.185550 12
     0.049548     0.191549 13
     0.033406     0.196306 14
     0.097198     0.200256 15
     0.111315     0.202517 16
     0.068767     0.205962 17
     0.118734     0.210273 18
     0.082449     0.211062 19
     0.136614     0.217516 20
     0.020919     0.217516 21
     0.087070     0.219141 22
     0.115942     0.223258 23
     0.106034     0.224996 24
     0.050933     0.228344 25
     0.011401     0.232933 26
     0.212641     0.232933 27
     0.106515     0.237224 28
     0.130420     0.238946 29
     0.054398     0.240502 30
     0.040650     0.242461 31
     0.035244     0.244845 32
     0.054260     0.252737 33
     0.044385     0.254238 34
     0.041085     0.265081 35
     0.626696     0.380425 36
 
                       Excitation           Energy                Norm of
 Iteration 37         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.380424753         0.0006077             0.2208256
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44880.436                   Wall time [min]:  7488.795
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.241362     0.064689  1
     0.045850     0.095442  2
     0.002583     0.131568  3
     0.122512     0.140219  4
     0.089974     0.146368  5
     0.064306     0.155294  6
     0.034112     0.158242  7
     0.105336     0.166175  8
     0.175268     0.175877  9
     0.096720     0.181496 10
     0.164809     0.183677 11
     0.143326     0.185542 12
     0.043277     0.191334 13
     0.018819     0.196049 14
     0.096386     0.198802 15
     0.088670     0.202407 16
     0.057533     0.206025 17
     0.106513     0.209362 18
     0.021932     0.210549 19
     0.016438     0.217552 20
     0.140082     0.217552 21
     0.097135     0.219073 22
     0.126062     0.223455 23
     0.135818     0.224202 24
     0.000417     0.227911 25
     0.049779     0.228369 26
     0.009683     0.233220 27
     0.234467     0.233220 28
     0.158440     0.237304 29
     0.053695     0.239526 30
     0.062920     0.240948 31
     0.039443     0.242468 32
     0.060410     0.246496 33
     0.025415     0.253076 34
     0.039362     0.255095 35
     0.035970     0.265403 36
     0.624749     0.380806 37
 
                       Excitation           Energy                Norm of
 Iteration 38         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.380805651         0.0003809             0.2209453
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44907.946                   Wall time [min]:  7493.379
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.236661     0.057787  1
     0.046631     0.095443  2
     0.004237     0.131410  3
     0.120827     0.140112  4
     0.093856     0.146415  5
     0.068875     0.154851  6
     0.038800     0.158037  7
     0.040426     0.161854  8
     0.204734     0.173766  9
     0.055841     0.180919 10
     0.167504     0.183463 11
     0.159328     0.185400 12
     0.053253     0.190232 13
     0.019132     0.195961 14
     0.089609     0.199390 15
     0.018483     0.199390 16
     0.048360     0.205964 17
     0.085461     0.209413 18
     0.025572     0.210531 19
     0.108130     0.215216 20
     0.147520     0.217656 21
     0.081896     0.219145 22
     0.068363     0.219630 23
     0.034133     0.225313 24
     0.063329     0.225313 25
     0.003465     0.227921 26
     0.126212     0.232472 27
     0.117589     0.232472 28
     0.167999     0.237129 29
     0.151129     0.237380 30
     0.032560     0.239718 31
     0.064099     0.241106 32
     0.039018     0.242924 33
     0.069000     0.251062 34
     0.006100     0.253294 35
     0.017474     0.257780 36
     0.038118     0.266163 37
     0.624790     0.380808 38
 
                       Excitation           Energy                Norm of
 Iteration 39         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.380808065         0.0000024             0.2209660
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44935.337                   Wall time [min]:  7498.029
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.234672     0.057127  1
     0.048432     0.095364  2
     0.003416     0.131164  3
     0.121217     0.140029  4
     0.092247     0.146341  5
     0.069114     0.154843  6
     0.040184     0.157963  7
     0.027219     0.160068  8
     0.173399     0.172580  9
     0.030264     0.180852 10
     0.181795     0.183525 11
     0.061326     0.185299 12
     0.150291     0.186546 13
     0.021516     0.193157 14
     0.007528     0.196361 15
     0.077458     0.198622 16
     0.088827     0.203477 17
     0.062279     0.208536 18
     0.050383     0.210442 19
     0.086477     0.214821 20
     0.113314     0.217428 21
     0.119457     0.219393 22
     0.073708     0.219393 23
     0.012998     0.225632 24
     0.120003     0.225632 25
     0.004081     0.225946 26
     0.039114     0.227948 27
     0.143478     0.231439 28
     0.136593     0.235364 29
     0.167112     0.237204 30
     0.039571     0.239155 31
     0.011675     0.241565 32
     0.063933     0.241565 33
     0.019552     0.249387 34
     0.071017     0.251231 35
     0.008997     0.253666 36
     0.001572     0.258538 37
     0.022663     0.267652 38
     0.621858     0.382034 39
 
                       Excitation           Energy                Norm of
 Iteration 40         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.382033535         0.0012255             0.2213882
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44962.650                   Wall time [min]:  7502.563
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.234662     0.057070  1
     0.048122     0.095348  2
     0.001775     0.131112  3
     0.122550     0.139987  4
     0.092564     0.146322  5
     0.060011     0.154771  6
     0.054668     0.156925  7
     0.015476     0.159444  8
     0.175340     0.172403  9
     0.026961     0.180804 10
     0.152981     0.182941 11
     0.012427     0.184452 12
     0.121894     0.186476 13
     0.053015     0.192680 14
     0.017846     0.195588 15
     0.066960     0.198491 16
     0.116020     0.201474 17
     0.008152     0.206325 18
     0.003760     0.209926 19
     0.028709     0.213164 20
     0.078169     0.214718 21
     0.132391     0.217234 22
     0.155922     0.219454 23
     0.258780     0.221154 24
     0.122974     0.224664 25
     0.022390     0.225811 26
     0.005280     0.227936 27
     0.146068     0.231403 28
     0.097874     0.234889 29
     0.007930     0.235296 30
     0.172184     0.237071 31
     0.046341     0.239846 32
     0.029984     0.240846 33
     0.029303     0.245690 34
     0.028399     0.249700 35
     0.082066     0.252372 36
     0.037371     0.253931 37
     0.029470     0.259482 38
     0.010890     0.269928 39
     0.618219     0.383121 40
 
                       Excitation           Energy                Norm of
 Iteration 41         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.383121255         0.0010877             0.2221314
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 44990.268                   Wall time [min]:  7507.124
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.234481     0.056783  1
     0.048124     0.095348  2
     0.000083     0.130896  3
     0.122180     0.139810  4
     0.092081     0.146317  5
     0.060517     0.154763  6
     0.054644     0.156926  7
     0.010487     0.158645  8
     0.172394     0.172201  9
     0.018159     0.179287 10
     0.027798     0.181071 11
     0.172358     0.183093 12
     0.039808     0.185274 13
     0.103171     0.186488 14
     0.034931     0.193023 15
     0.009521     0.196005 16
     0.083711     0.198849 17
     0.050295     0.205190 18
     0.050351     0.209694 19
     0.073162     0.210487 20
     0.089321     0.214813 21
     0.136665     0.217433 22
     0.104946     0.219096 23
     0.022466     0.219096 24
     0.081185     0.225167 25
     0.152527     0.226101 26
     0.207518     0.226907 27
     0.003174     0.227941 28
     0.234042     0.231208 29
     0.022624     0.235204 30
     0.066618     0.236232 31
     0.024191     0.239693 32
     0.073360     0.239693 33
     0.102607     0.242137 34
     0.046495     0.247425 35
     0.076820     0.252376 36
     0.082726     0.253294 37
     0.067414     0.255505 38
     0.001903     0.260001 39
     0.012845     0.269924 40
     0.615969     0.383588 41
 
                       Excitation           Energy                Norm of
 Iteration 42         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.383587737         0.0004665             0.2213591
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 45017.675                   Wall time [min]:  7511.627
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.233672     0.056151  1
     0.048391     0.095348  2
     0.000773     0.130639  3
     0.118904     0.139665  4
     0.093807     0.146297  5
     0.065404     0.154696  6
     0.049369     0.156545  7
     0.009139     0.158641  8
     0.167277     0.172067  9
     0.028912     0.179011 10
     0.027569     0.180463 11
     0.081240     0.181429 12
     0.165844     0.182821 13
     0.117468     0.186618 14
     0.029516     0.192071 15
     0.007181     0.194556 16
     0.052115     0.197949 17
     0.005965     0.205574 18
     0.095244     0.209464 19
     0.065151     0.210121 20
     0.080653     0.210316 21
     0.094681     0.214865 22
     0.144713     0.217480 23
     0.082526     0.219589 24
     0.097174     0.219666 25
     0.048075     0.225562 26
     0.011932     0.225562 27
     0.022871     0.227944 28
     0.127897     0.230369 29
     0.252058     0.230369 30
     0.049481     0.236713 31
     0.106034     0.236713 32
     0.048044     0.239900 33
     0.020800     0.240174 34
     0.072402     0.243081 35
     0.014501     0.249641 36
     0.055481     0.252446 37
     0.044434     0.254210 38
     0.067988     0.258677 39
     0.083506     0.265533 40
     0.015203     0.269922 41
     0.615974     0.383585 42
 
                       Excitation           Energy                Norm of
 Iteration 43         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.383584885        -0.0000029             0.2214482
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 45045.191                   Wall time [min]:  7516.157
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.232746     0.055613  1
     0.048747     0.095341  2
     0.003388     0.130282  3
     0.120808     0.139081  4
     0.079846     0.145809  5
     0.065062     0.154700  6
     0.049759     0.156544  7
     0.004860     0.158442  8
     0.158656     0.172019  9
     0.029983     0.177716 10
     0.000330     0.180034 11
     0.077716     0.181462 12
     0.164675     0.182751 13
     0.114075     0.186596 14
     0.026345     0.192006 15
     0.035719     0.194369 16
     0.012565     0.198788 17
     0.104010     0.198788 18
     0.063041     0.205131 19
     0.026055     0.209796 20
     0.073418     0.210492 21
     0.109720     0.214477 22
     0.141366     0.217457 23
     0.033167     0.219239 24
     0.130852     0.219829 25
     0.011781     0.225559 26
     0.049547     0.225559 27
     0.019905     0.227904 28
     0.136378     0.230037 29
     0.214234     0.230037 30
     0.047152     0.234360 31
     0.023842     0.236365 32
     0.076000     0.239714 33
     0.084799     0.239714 34
     0.048991     0.242103 35
     0.141683     0.243881 36
     0.033795     0.249748 37
     0.058720     0.252453 38
     0.020544     0.254622 39
     0.091141     0.259250 40
     0.085142     0.265539 41
     0.052337     0.271162 42
     0.609497     0.385453 43
 
                       Excitation           Energy                Norm of
 Iteration 44         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.385452885         0.0018680             0.2205234
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 45072.657                   Wall time [min]:  7520.711
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.232268     0.055399  1
     0.049034     0.095335  2
     0.001119     0.128335  3
     0.120910     0.139062  4
     0.079863     0.145798  5
     0.064749     0.154697  6
     0.049444     0.156460  7
     0.004371     0.158439  8
     0.154828     0.171919  9
     0.046174     0.177494 10
     0.008618     0.179870 11
     0.001361     0.180203 12
     0.128680     0.182086 13
     0.136966     0.185627 14
     0.071828     0.187480 15
     0.031747     0.193566 16
     0.018024     0.194231 17
     0.058418     0.197968 18
     0.088432     0.204250 19
     0.001753     0.206618 20
     0.048197     0.209819 21
     0.056598     0.212041 22
     0.102214     0.214709 23
     0.172921     0.218023 24
     0.156319     0.218543 25
     0.092935     0.224020 26
     0.028065     0.225328 27
     0.091630     0.227123 28
     0.008734     0.227904 29
     0.123196     0.230047 30
     0.225260     0.230047 31
     0.039253     0.236488 32
     0.025784     0.238972 33
     0.013328     0.239807 34
     0.126840     0.239807 35
     0.156376     0.244048 36
     0.028583     0.247444 37
     0.033484     0.250132 38
     0.060574     0.252522 39
     0.031381     0.255224 40
     0.076271     0.260519 41
     0.089598     0.265738 42
     0.062437     0.271623 43
     0.609232     0.385465 44
 
                       Excitation           Energy                Norm of
 Iteration 45         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.385465384         0.0000125             0.2205512
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 45100.023                   Wall time [min]:  7525.239
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.229413     0.053264  1
     0.048149     0.095327  2
     0.000849     0.128316  3
     0.115530     0.138680  4
     0.082277     0.145796  5
     0.061650     0.154598  6
     0.043081     0.156408  7
     0.001469     0.158427  8
     0.151510     0.171930  9
     0.045403     0.177487 10
     0.006763     0.179844 11
     0.007094     0.180110 12
     0.139124     0.182116 13
     0.154097     0.185233 14
     0.068907     0.187369 15
     0.023119     0.192704 16
     0.038971     0.194067 17
     0.056662     0.197987 18
     0.069479     0.203698 19
     0.013007     0.205511 20
     0.023019     0.209114 21
     0.066277     0.210819 22
     0.101935     0.214116 23
     0.122515     0.218115 24
     0.012834     0.218115 25
     0.127125     0.223651 26
     0.028081     0.224662 27
     0.061915     0.226699 28
     0.001836     0.227903 29
     0.232489     0.230051 30
     0.117065     0.230051 31
     0.034426     0.235621 32
     0.050705     0.238596 33
     0.014015     0.239815 34
     0.127347     0.239815 35
     0.154464     0.244012 36
     0.002189     0.246627 37
     0.039528     0.249983 38
     0.059480     0.252534 39
     0.032116     0.255061 40
     0.036061     0.260390 41
     0.023004     0.260390 42
     0.106439     0.267398 43
     0.030160     0.272780 44
     0.607725     0.385929 45
 
                       Excitation           Energy                Norm of
 Iteration 46         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.385929220         0.0004638             0.2214098
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 45127.544                   Wall time [min]:  7529.783
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.228715     0.052416  1
     0.047378     0.095309  2
     0.001106     0.128227  3
     0.111229     0.138194  4
     0.077019     0.145730  5
     0.056737     0.154590  6
     0.049307     0.156316  7
     0.005026     0.158344  8
     0.135615     0.171946  9
     0.057524     0.176678 10
     0.000572     0.178457 11
     0.008491     0.180081 12
     0.152770     0.181943 13
     0.153748     0.185218 14
     0.064092     0.187380 15
     0.025515     0.192573 16
     0.042304     0.194173 17
     0.105754     0.198184 18
     0.112724     0.199542 19
     0.040165     0.205847 20
     0.025586     0.208584 21
     0.066235     0.210608 22
     0.098402     0.214079 23
     0.111945     0.216976 24
     0.057532     0.218137 25
     0.060527     0.222554 26
     0.055698     0.223587 27
     0.065575     0.226727 28
     0.001940     0.227903 29
     0.150492     0.229755 30
     0.157263     0.229755 31
     0.053825     0.235239 32
     0.026077     0.238064 33
     0.091769     0.239745 34
     0.069960     0.239745 35
     0.076378     0.243169 36
     0.137433     0.244022 37
     0.016878     0.250117 38
     0.066720     0.251659 39
     0.022429     0.254796 40
     0.017640     0.255864 41
     0.074548     0.260400 42
     0.046033     0.264295 43
     0.100428     0.267905 44
     0.030306     0.272780 45
     0.607719     0.385924 46
 
                       Excitation           Energy                Norm of
 Iteration 47         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.385924346        -0.0000049             0.2213832
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 45154.949                   Wall time [min]:  7534.297
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.222373     0.049226  1
     0.050505     0.095256  2
     0.000775     0.128225  3
     0.105178     0.138014  4
     0.090420     0.145464  5
     0.058573     0.153438  6
     0.059534     0.156192  7
     0.002913     0.157986  8
     0.127120     0.172023  9
     0.045564     0.175925 10
     0.026519     0.178240 11
     0.021128     0.179179 12
     0.150825     0.181914 13
     0.156194     0.185200 14
     0.063921     0.187377 15
     0.017396     0.192605 16
     0.039721     0.193869 17
     0.041364     0.196903 18
     0.114239     0.199490 19
     0.036826     0.205904 20
     0.030707     0.208518 21
     0.065073     0.210230 22
     0.115979     0.214116 23
     0.102696     0.215669 24
     0.004612     0.218338 25
     0.066916     0.222526 26
     0.061590     0.223621 27
     0.004097     0.226111 28
     0.074869     0.227149 29
     0.008685     0.228217 30
     0.225966     0.229436 31
     0.039594     0.231971 32
     0.072994     0.235324 33
     0.079660     0.238306 34
     0.041082     0.240225 35
     0.038253     0.240225 36
     0.064861     0.243667 37
     0.172159     0.244992 38
     0.075285     0.251221 39
     0.015491     0.251765 40
     0.017826     0.255808 41
     0.026267     0.257777 42
     0.089950     0.260489 43
     0.024959     0.265950 44
     0.073988     0.272603 45
     0.067588     0.273275 46
     0.604283     0.386985 47
 
                       Excitation           Energy                Norm of
 Iteration 48         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.386985049         0.0010607             0.2231784
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 45182.480                   Wall time [min]:  7538.834
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.222085     0.049125  1
     0.050348     0.095254  2
     0.001931     0.128201  3
     0.107856     0.137717  4
     0.085257     0.145185  5
     0.053213     0.153455  6
     0.061551     0.155991  7
     0.003101     0.157985  8
     0.121741     0.171745  9
     0.057681     0.175884 10
     0.026455     0.178240 11
     0.020350     0.178891 12
     0.146178     0.181810 13
     0.170458     0.185054 14
     0.073166     0.187124 15
     0.052486     0.190652 16
     0.033905     0.192311 17
     0.043852     0.196800 18
     0.084094     0.198351 19
     0.061030     0.205700 20
     0.051331     0.207680 21
     0.052890     0.210117 22
     0.114077     0.213016 23
     0.083180     0.215702 24
     0.017053     0.218224 25
     0.048525     0.221500 26
     0.148509     0.222586 27
     0.022676     0.225615 28
     0.064983     0.227147 29
     0.002245     0.228206 30
     0.232717     0.229562 31
     0.029255     0.231830 32
     0.063504     0.235364 33
     0.037534     0.235364 34
     0.009908     0.239960 35
     0.023088     0.240284 36
     0.069736     0.241868 37
     0.004573     0.243823 38
     0.170777     0.245557 39
     0.069729     0.251267 40
     0.074320     0.253237 41
     0.027457     0.255835 42
     0.046900     0.259473 43
     0.086993     0.262097 44
     0.008819     0.266192 45
     0.037625     0.272739 46
     0.100079     0.276293 47
     0.603125     0.387242 48
 
                       Excitation           Energy                Norm of
 Iteration 49         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.387241603         0.0002566             0.2237475
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 45209.862                   Wall time [min]:  7543.358
 
 Calculate sigma vector for root 18
 
 Overlap with the target guess and the eigenvalue:
     0.221740     0.048930  1
     0.050126     0.095251  2
     0.001897     0.128201  3
     0.107816     0.137702  4
     0.084620     0.145002  5
     0.052561     0.153259  6
     0.064259     0.155913  7
     0.004068     0.157905  8
     0.093784     0.170497  9
     0.096717     0.175525 10
     0.012246     0.178207 11
     0.035390     0.178751 12
     0.149366     0.181732 13
     0.169197     0.185052 14
     0.068585     0.187092 15
     0.059741     0.190251 16
     0.034085     0.192327 17
     0.022657     0.196447 18
     0.085573     0.198021 19
     0.034642     0.204147 20
     0.018671     0.207626 21
     0.072504     0.209936 22
     0.111586     0.212417 23
     0.039292     0.214754 24
     0.056272     0.218412 25
     0.019336     0.220636 26
     0.172675     0.222846 27
     0.016241     0.225595 28
     0.025757     0.226843 29
     0.033916     0.228195 30
     0.264224     0.229320 31
     0.029206     0.231830 32
     0.042615     0.235148 33
     0.054385     0.235148 34
     0.009954     0.239637 35
     0.015911     0.240044 36
     0.058040     0.241700 37
     0.036181     0.243556 38
     0.162865     0.245538 39
     0.099369     0.246699 40
     0.060477     0.251344 41
     0.068025     0.253351 42
     0.047056     0.256971 43
     0.035089     0.259446 44
     0.067060     0.263160 45
     0.007491     0.267679 46
     0.012993     0.273983 47
     0.114770     0.276993 48
     0.601940     0.387503 49
 
                       Excitation           Energy                Norm of
 Iteration 50         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 18           0.387502820         0.0002612             0.2240706
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 45237.479                   Wall time [min]:  7548.014
 
 ERROR : Convergence not achieved in                     50  iterations!
 
 The micro iteration of pre-optimization has converged in 49 steps.
 
 
 ============================================================================
 
 The macro iteration of pre-optimization has converged in 50 steps!
 
 Starting DF-LR-CC2 iteration for root 18
 
 Iteration   1
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.900682525        -0.0187565             0.2314666
 ============================================================================
 CPU time [min]: 45265.091                   Wall time [min]:  7552.732
 
 Iteration   2
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.987607736        -0.0869252             0.1541006
 ============================================================================
 CPU time [min]: 45291.892                   Wall time [min]:  7557.252
 
 Iteration   3
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.999587909        -0.0119802             0.1410807
 ============================================================================
 CPU time [min]: 45318.847                   Wall time [min]:  7561.779
 
 Iteration   4
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.060914169        -0.0613263             0.1500668
 ============================================================================
 CPU time [min]: 45345.510                   Wall time [min]:  7566.274
 
 Iteration   5
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.074015695        -0.0131015             0.1568164
 ============================================================================
 CPU time [min]: 45372.284                   Wall time [min]:  7570.774
 
 Iteration   6
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.056878053         0.0171376             0.1475056
 ============================================================================
 CPU time [min]: 45399.089                   Wall time [min]:  7575.286
 
 Iteration   7
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.080620024        -0.0237420             0.1195120
 ============================================================================
 CPU time [min]: 45425.661                   Wall time [min]:  7579.753
 
 Iteration   8
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.085727162        -0.0051071             0.0988679
 ============================================================================
 CPU time [min]: 45452.895                   Wall time [min]:  7584.649
 
 Iteration   9
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.058824281         0.0269029             0.0943328
 ============================================================================
 CPU time [min]: 45479.565                   Wall time [min]:  7589.107
 
 Iteration  10
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.022698102         0.0361262             0.1175203
 ============================================================================
 CPU time [min]: 45506.512                   Wall time [min]:  7593.861
 
 Iteration  11
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.033289770        -0.0105917             0.1126614
 ============================================================================
 CPU time [min]: 45533.337                   Wall time [min]:  7598.482
 
 Iteration  12
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.040028627        -0.0067389             0.1054658
 ============================================================================
 CPU time [min]: 45560.053                   Wall time [min]:  7602.988
 
 Iteration  13
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.048643497        -0.0086149             0.1045249
 ============================================================================
 CPU time [min]: 45586.675                   Wall time [min]:  7607.478
 
 Iteration  14
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.033297949         0.0153455             0.1058361
 ============================================================================
 CPU time [min]: 45613.477                   Wall time [min]:  7611.971
 
 Iteration  15
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.043839229        -0.0105413             0.1057698
 ============================================================================
 CPU time [min]: 45639.893                   Wall time [min]:  7616.438
 
 Iteration  16
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.042939149         0.0009001             0.1044938
 ============================================================================
 CPU time [min]: 45666.601                   Wall time [min]:  7620.910
 
 
 Final result in atomic units for root 18:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total LR-CC2 energy:           -7714.042939148857
 CC2 excitation energy:             0.226489670206
 Spin multiplicity:                 1
 
 ============================================================================
 
 Oscillator strength is not implemented for CC2 method!
 Retrieve a J_ai^Q fitted MO integral list...
 Retrieve a J_ij^Q fitted MO integral list in upper triangle form...
 Retrieve a J_ab^Q fitted MO integral list in upper triangle form...
 Unpack the upper triangle lists
 
 Starting DF-CC2 iteration for root 19
 
 Iteration   1
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.223305093        -6.5318502             0.3748494
 ============================================================================
 CPU time [min]: 45680.124                   Wall time [min]:  7623.219
 
 Iteration   2
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.508216555        -0.2849115             0.2317684
 ============================================================================
 CPU time [min]: 45693.816                   Wall time [min]:  7625.727
 
 Iteration   3
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7713.880232379        -0.3720158             0.1442172
 ============================================================================
 CPU time [min]: 45707.027                   Wall time [min]:  7627.978
 
 Iteration   4
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.166087548        -0.2858552             0.0707227
 ============================================================================
 CPU time [min]: 45720.208                   Wall time [min]:  7630.219
 
 Iteration   5
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.155725077         0.0103625             0.0488151
 ============================================================================
 CPU time [min]: 45733.548                   Wall time [min]:  7632.489
 
 Iteration   6
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.251063728        -0.0953387             0.0309744
 ============================================================================
 CPU time [min]: 45746.813                   Wall time [min]:  7634.731
 
 Iteration   7
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.199511879         0.0515518             0.0309213
 ============================================================================
 CPU time [min]: 45760.175                   Wall time [min]:  7637.058
 
 Iteration   8
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.227097985        -0.0275861             0.0213830
 ============================================================================
 CPU time [min]: 45773.887                   Wall time [min]:  7639.599
 
 Iteration   9
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.241069483        -0.0139715             0.0161486
 ============================================================================
 CPU time [min]: 45787.209                   Wall time [min]:  7641.854
 
 Iteration  10
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.248686911        -0.0076174             0.0134628
 ============================================================================
 CPU time [min]: 45800.424                   Wall time [min]:  7644.081
 
 Iteration  11
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.254608192        -0.0059213             0.0103614
 ============================================================================
 CPU time [min]: 45813.721                   Wall time [min]:  7646.308
 
 Iteration  12
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.261867636        -0.0072594             0.0064973
 ============================================================================
 CPU time [min]: 45827.303                   Wall time [min]:  7648.767
 
 Iteration  13
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.266733890        -0.0048663             0.0031357
 ============================================================================
 CPU time [min]: 45841.302                   Wall time [min]:  7651.691
 
 Iteration  14
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268515987        -0.0017821             0.0015753
 ============================================================================
 CPU time [min]: 45854.658                   Wall time [min]:  7654.029
 
 Iteration  15
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269057060        -0.0005411             0.0010534
 ============================================================================
 CPU time [min]: 45867.984                   Wall time [min]:  7656.269
 
 Iteration  16
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268939953         0.0001171             0.0007190
 ============================================================================
 CPU time [min]: 45881.630                   Wall time [min]:  7658.757
 
 Iteration  17
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269054116        -0.0001142             0.0005385
 ============================================================================
 CPU time [min]: 45895.125                   Wall time [min]:  7660.995
 
 Iteration  18
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.268999493         0.0000546             0.0004272
 ============================================================================
 CPU time [min]: 45908.320                   Wall time [min]:  7663.236
 
 Iteration  19
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269086055        -0.0000866             0.0003787
 ============================================================================
 CPU time [min]: 45921.491                   Wall time [min]:  7665.474
 
 Iteration  20
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269101472        -0.0000154             0.0003562
 ============================================================================
 CPU time [min]: 45934.722                   Wall time [min]:  7667.700
 
 Iteration  21
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269107389        -0.0000059             0.0002881
 ============================================================================
 CPU time [min]: 45947.870                   Wall time [min]:  7669.963
 
 Iteration  22
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269094756         0.0000126             0.0002266
 ============================================================================
 CPU time [min]: 45961.204                   Wall time [min]:  7672.319
 
 Iteration  23
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269104104        -0.0000093             0.0001535
 ============================================================================
 CPU time [min]: 45974.516                   Wall time [min]:  7674.566
 
 Iteration  24
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269092885         0.0000112             0.0001226
 ============================================================================
 CPU time [min]: 45987.775                   Wall time [min]:  7676.817
 
 Iteration  25
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269089224         0.0000037             0.0001015
 ============================================================================
 CPU time [min]: 46001.065                   Wall time [min]:  7679.055
 
 Iteration  26
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269077475         0.0000117             0.0000765
 ============================================================================
 CPU time [min]: 46014.353                   Wall time [min]:  7681.319
 
 Iteration  27
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269074015         0.0000035             0.0000584
 ============================================================================
 CPU time [min]: 46027.619                   Wall time [min]:  7683.578
 
 Iteration  28
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269073373         0.0000006             0.0000388
 ============================================================================
 CPU time [min]: 46041.000                   Wall time [min]:  7685.975
 
 Iteration  29
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269083097        -0.0000097             0.0000218
 ============================================================================
 CPU time [min]: 46054.217                   Wall time [min]:  7688.229
 
 Iteration  30
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269089313        -0.0000062             0.0000129
 ============================================================================
 CPU time [min]: 46067.500                   Wall time [min]:  7690.467
 
 Iteration  31
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269091434        -0.0000021             0.0000086
 ============================================================================
 CPU time [min]: 46080.811                   Wall time [min]:  7692.699
 
 Iteration  32
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269092220        -0.0000008             0.0000065
 ============================================================================
 CPU time [min]: 46094.043                   Wall time [min]:  7694.928
 
 Iteration  33
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269093023        -0.0000008             0.0000056
 ============================================================================
 CPU time [min]: 46107.269                   Wall time [min]:  7697.184
 
 Iteration  34
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269093249        -0.0000002             0.0000050
 ============================================================================
 CPU time [min]: 46120.592                   Wall time [min]:  7699.489
 
 Iteration  35
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269092477         0.0000008             0.0000044
 ============================================================================
 CPU time [min]: 46133.840                   Wall time [min]:  7701.717
 
 Iteration  36
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269090773         0.0000017             0.0000036
 ============================================================================
 CPU time [min]: 46147.256                   Wall time [min]:  7704.061
 
 Iteration  37
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269090217         0.0000006             0.0000032
 ============================================================================
 CPU time [min]: 46160.471                   Wall time [min]:  7706.292
 
 Iteration  38
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269090377        -0.0000002             0.0000024
 ============================================================================
 CPU time [min]: 46173.588                   Wall time [min]:  7708.506
 
 Iteration  39
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269091048        -0.0000007             0.0000017
 ============================================================================
 CPU time [min]: 46186.773                   Wall time [min]:  7710.740
 
 Iteration  40
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269091422        -0.0000004             0.0000013
 ============================================================================
 CPU time [min]: 46200.007                   Wall time [min]:  7713.054
 
 Iteration  41
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to vector function...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.269091576        -0.0000002             0.0000010
 ============================================================================
 CPU time [min]: 46213.180                   Wall time [min]:  7715.288
 
 The CC2 iteration has converged in 41 steps.
 
 Final result in atomic units for root 19:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total MP2 energy:              -7713.223305093046
 MP2 correlation energy:           -6.531850166217
 Total CC2 energy:              -7714.269091576102
 CC2 correlation energy:           -7.577636649273
 
 ============================================================================
 
 Calculate intermediates and store those on disk
 for excited state calculations...
 
 Calculate similarity transformed Hamiltonian and Fockian...
 Assemble transformed J^Q_ia integrals...
 Calculate double excitation operators and Y^Q_ai vector...
 ============================================================================
 
 Projection
 
 Overlap of the k-th CIS EV with the previous second order method EVs:
 -0.027568    1
 -0.002175    2
  0.039352    3
  0.027532    4
 -0.149175    5
 -0.125690    6
 -0.053102    7
  0.034310    8
  0.006964    9
  0.127424   10
  0.064580   11
  0.040640   12
  0.085358   13
 -0.093212   14
 -0.050867   15
 -0.123029   16
 -0.059282   17
 -0.036351   18
 
 Second order method overlap matrix:
   1.0000000  -0.0390694  -0.0002319  -0.0069252  -0.0144578   0.0250626   0.0080949   0.0032420   0.0018413   0.0001879   0.0492100   0.0072753   0.0107491  -0.0215966  -0.0049241   0.0328363   0.0081174   0.0046316
  -0.0390694   1.0000000   0.0040512   0.0040154   0.0053004   0.0445719  -0.0033417   0.0078101  -0.0100023   0.0000360  -0.0163927  -0.0005821  -0.0025471   0.0055915  -0.0009723  -0.0158288   0.0013233   0.0045181
  -0.0002319   0.0040512   1.0000000   0.0046876   0.0211970   0.0171967   0.1017540  -0.0843365   0.0321121  -0.1243661   0.0290000  -0.1159331  -0.0252605  -0.0812919  -0.0654316   0.0003433  -0.0257948  -0.1962973
  -0.0069252   0.0040154   0.0046876   1.0000000   0.5090275   0.2416813  -0.0140304  -0.4152321   0.0556351  -0.2103349   0.1679201   0.0689753  -0.5987012   0.4656178   0.1480772  -0.3178900  -0.0092444   0.1639411
  -0.0144578   0.0053004   0.0211970   0.5090275   1.0000000   0.2905122  -0.1039775  -0.6544305  -0.0439521  -0.3442118   0.1876656   0.1445630  -0.6566403   0.4862805   0.2602136  -0.2149933   0.1079999   0.2503745
   0.0250626   0.0445719   0.0171967   0.2416813   0.2905122   1.0000000   0.0285315  -0.2046565   0.0381960  -0.1426806   0.0937995  -0.0166437  -0.3157763   0.2290234   0.1346918  -0.1048822   0.0149967   0.1013138
   0.0080949  -0.0033417   0.1017540  -0.0140304  -0.1039775   0.0285315   1.0000000   0.1238315   0.1982407  -0.1604446  -0.0945952  -0.0506304  -0.1104803  -0.0701586   0.0259236  -0.0247952  -0.3272081  -0.1195224
   0.0032420   0.0078101  -0.0843365  -0.4152321  -0.6544305  -0.2046565   0.1238315   1.0000000   0.0299060   0.0914250  -0.1213906   0.0516399   0.6201421  -0.3857736  -0.2472135   0.3306488   0.0431661  -0.2294748
   0.0018413  -0.0100023   0.0321121   0.0556351  -0.0439521   0.0381960   0.1982407   0.0299060   1.0000000  -0.1271811  -0.0761412  -0.3530328  -0.0502802  -0.2446402  -0.1258472  -0.3383346  -0.1584984   0.1930670
   0.0001879   0.0000360  -0.1243661  -0.2103349  -0.3442118  -0.1426806  -0.1604446   0.0914250  -0.1271811   1.0000000   0.0246324   0.1109272   0.0461157  -0.0413297  -0.0083854   0.0244576  -0.0005473   0.0735931
   0.0492100  -0.0163927   0.0290000   0.1679201   0.1876656   0.0937995  -0.0945952  -0.1213906  -0.0761412   0.0246324   1.0000000   0.3500153  -0.1431255   0.2935524   0.2138496   0.0408735  -0.0734737  -0.0102437
   0.0072753  -0.0005821  -0.1159331   0.0689753   0.1445630  -0.0166437  -0.0506304   0.0516399  -0.3530328   0.1109272   0.3500153   1.0000000  -0.0192852   0.3379591   0.4739257   0.3590228  -0.0316379  -0.1026417
   0.0107491  -0.0025471  -0.0252605  -0.5987012  -0.6566403  -0.3157763  -0.1104803   0.6201421  -0.0502802   0.0461157  -0.1431255  -0.0192852   1.0000000  -0.5700955  -0.2230909   0.3455867   0.0146839  -0.2869017
  -0.0215966   0.0055915  -0.0812919   0.4656178   0.4862805   0.2290234  -0.0701586  -0.3857736  -0.2446402  -0.0413297   0.2935524   0.3379591  -0.5700955   1.0000000   0.4767771   0.2757797  -0.1057490   0.0828304
  -0.0049241  -0.0009723  -0.0654316   0.1480772   0.2602136   0.1346918   0.0259236  -0.2472135  -0.1258472  -0.0083854   0.2138496   0.4739257  -0.2230909   0.4767771   1.0000000   0.2617058  -0.2919617   0.0165539
   0.0328363  -0.0158288   0.0003433  -0.3178900  -0.2149933  -0.1048822  -0.0247952   0.3306488  -0.3383346   0.0244576   0.0408735   0.3590228   0.3455867   0.2757797   0.2617058   1.0000000  -0.0166482  -0.2518035
   0.0081174   0.0013233  -0.0257948  -0.0092444   0.1079999   0.0149967  -0.3272081   0.0431661  -0.1584984  -0.0005473  -0.0734737  -0.0316379   0.0146839  -0.1057490  -0.2919617  -0.0166482   1.0000000   0.1180556
   0.0046316   0.0045181  -0.1962973   0.1639411   0.2503745   0.1013138  -0.1195224  -0.2294748   0.1930670   0.0735931  -0.0102437  -0.1026417  -0.2869017   0.0828304   0.0165539  -0.2518035   0.1180556   1.0000000
 
 Calculate pre-optimized initial guesses for cc2 calculations
 Incore algorithm
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     1.000000     0.204729  1
 
 Threshold for this macro iteration:   0.0341224613
 
                       Excitation           Energy                Norm of
 Iteration  1         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.204729051         0.0341225             0.1271113
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 46253.292                   Wall time [min]:  7722.571
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.843797     0.155895  1
     0.461361     0.352383  2
 
                       Excitation           Energy                Norm of
 Iteration  2         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.155895023        -0.0488340             0.1525951
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 46280.258                   Wall time [min]:  7727.535
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.306317     0.073269  1
     0.863046     0.211274  2
     0.195708     0.561148  3
 
                       Excitation           Energy                Norm of
 Iteration  3         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.211273878         0.0553789             0.1125263
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 46306.864                   Wall time [min]:  7732.070
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.124106     0.026346  1
     0.862609     0.175634  2
     0.402955     0.325840  3
     0.140961     0.600102  4
 
                       Excitation           Energy                Norm of
 Iteration  4         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.175633725        -0.0356402             0.1081828
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 46333.315                   Wall time [min]:  7736.572
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.057285     0.004250  1
     0.523369     0.129046  2
     0.760346     0.225042  3
     0.134433     0.488747  4
     0.140725     0.600076  5
 
                       Excitation           Energy                Norm of
 Iteration  5         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.225041557         0.0494078             0.1345946
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 46359.592                   Wall time [min]:  7741.081
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.056577     0.000519  1
     0.157568     0.085941  2
     0.795388     0.176767  3
     0.488281     0.307240  4
     0.029867     0.540086  5
     0.106111     0.709507  6
 
                       Excitation           Energy                Norm of
 Iteration  6         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.176766585        -0.0482750             0.1205970
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 46386.539                   Wall time [min]:  7746.130
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.055311     0.000367  1
     0.018151     0.019107  2
     0.591959     0.137912  3
     0.680925     0.222981  4
     0.289367     0.384357  5
     0.044773     0.542576  6
     0.067537     0.915159  7
 
                       Excitation           Energy                Norm of
 Iteration  7         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.222981265         0.0462147             0.1036857
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 46413.324                   Wall time [min]:  7750.614
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.050712    -0.001316  1
     0.026242     0.011358  2
     0.468180     0.129905  3
     0.686571     0.203934  4
     0.372013     0.331594  5
     0.124347     0.499635  6
     0.030725     0.572846  7
     0.054855     1.077227  8
 
                       Excitation           Energy                Norm of
 Iteration  8         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.203934253        -0.0190470             0.0731735
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 46440.442                   Wall time [min]:  7755.751
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.035534    -0.008389  1
     0.041913     0.009229  2
     0.258247     0.111310  3
     0.543286     0.164459  4
     0.577000     0.229078  5
     0.311637     0.365971  6
     0.073380     0.523905  7
     0.046521     0.712269  8
     0.046764     1.183833  9
 
                       Excitation           Energy                Norm of
 Iteration  9         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.229078405         0.0251442             0.1111794
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 46467.143                   Wall time [min]:  7760.409
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.018323    -0.020513  1
     0.049319     0.008433  2
     0.137515     0.085669  3
     0.497518     0.145057  4
     0.632867     0.209931  5
     0.325093     0.324730  6
     0.169797     0.404612  7
     0.064740     0.524978  8
     0.055183     0.825156  9
     0.033300     1.335602 10
 
                       Excitation           Energy                Norm of
 Iteration 10         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.209931144        -0.0191473             0.0609382
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 46493.544                   Wall time [min]:  7764.934
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.014950    -0.025420  1
     0.050040     0.008265  2
     0.131810     0.084795  3
     0.414203     0.140045  4
     0.498778     0.186590  5
     0.443840     0.231984  6
     0.329007     0.346969  7
     0.113384     0.504488  8
     0.014098     0.549116  9
     0.049676     0.909877 10
     0.029218     1.387336 11
 
                       Excitation           Energy                Norm of
 Iteration 11         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.186589578        -0.0233416             0.1188857
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 46520.276                   Wall time [min]:  7769.469
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.015596    -0.026293  1
     0.049888     0.008262  2
     0.118872     0.078865  3
     0.117792     0.132914  4
     0.496089     0.148415  5
     0.604655     0.212012  6
     0.294560     0.310678  7
     0.232583     0.387800  8
     0.063167     0.529606  9
     0.044540     0.665636 10
     0.046012     0.952340 11
     0.026992     1.420069 12
 
                       Excitation           Energy                Norm of
 Iteration 12         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.212012149         0.0254226             0.0650937
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 46546.679                   Wall time [min]:  7773.969
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.014591    -0.027356  1
     0.049861     0.008262  2
     0.052090     0.060713  3
     0.205381     0.122687  4
     0.488181     0.137949  5
     0.608806     0.200708  6
     0.259636     0.247108  7
     0.329013     0.346283  8
     0.103351     0.464822  9
     0.041309     0.537212 10
     0.054624     0.753160 11
     0.028712     1.100119 12
     0.026588     1.420547 13
 
                       Excitation           Energy                Norm of
 Iteration 13         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.200708434        -0.0113037             0.0786201
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 46573.142                   Wall time [min]:  7778.500
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.013841    -0.029616  1
     0.050094     0.008163  2
     0.025966     0.046302  3
     0.271883     0.116531  4
     0.352193     0.133422  5
     0.432290     0.170438  6
     0.541900     0.215830  7
     0.261158     0.308835  8
     0.248930     0.375759  9
     0.074832     0.528739 10
     0.035405     0.570676 11
     0.052085     0.845634 12
     0.017049     1.196124 13
     0.026787     1.421246 14
 
                       Excitation           Energy                Norm of
 Iteration 14         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.215829563         0.0151211             0.0748655
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 46599.713                   Wall time [min]:  7783.017
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.011447    -0.031469  1
     0.050488     0.008102  2
     0.012124     0.036862  3
     0.211826     0.104758  4
     0.041720     0.126859  5
     0.463031     0.147057  6
     0.615017     0.206153  7
     0.191099     0.260034  8
     0.319090     0.341022  9
     0.128829     0.447896 10
     0.050293     0.534818 11
     0.037444     0.643592 12
     0.051145     0.945773 13
     0.000574     1.279382 14
     0.025444     1.435793 15
 
                       Excitation           Energy                Norm of
 Iteration 15         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.206152865        -0.0096767             0.0625324
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 46626.133                   Wall time [min]:  7787.549
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.004055    -0.031810  1
     0.049924     0.008093  2
     0.013746     0.030454  3
     0.134334     0.079627  4
     0.112898     0.123525  5
     0.451636     0.140026  6
     0.464232     0.187049  7
     0.455524     0.221852  8
     0.232925     0.302266  9
     0.278910     0.371848 10
     0.070253     0.518400 11
     0.013421     0.539695 12
     0.046336     0.739160 13
     0.041133     1.002179 14
     0.010588     1.336442 15
     0.022767     1.493998 16
 
                       Excitation           Energy                Norm of
 Iteration 16         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.187049483        -0.0191034             0.0886790
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 46652.751                   Wall time [min]:  7792.102
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.003515    -0.032003  1
     0.049634     0.008085  2
     0.021574     0.027682  3
     0.110848     0.070358  4
     0.159212     0.123392  5
     0.394245     0.135015  6
     0.386231     0.167334  7
     0.573591     0.212828  8
     0.148750     0.274016  9
     0.300538     0.340583 10
     0.153120     0.428576 11
     0.057084     0.533831 12
     0.026533     0.588304 13
     0.051484     0.797597 14
     0.031495     1.060095 15
     0.015758     1.358727 16
     0.019443     1.533389 17
 
                       Excitation           Energy                Norm of
 Iteration 17         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.212828026         0.0257785             0.0529608
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 46679.450                   Wall time [min]:  7796.648
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.001096    -0.032019  1
     0.049372     0.008080  2
     0.022298     0.027663  3
     0.085197     0.067627  4
     0.163203     0.115526  5
     0.147709     0.123254  6
     0.386140     0.151209  7
     0.449413     0.191568  8
     0.437818     0.224162  9
     0.209341     0.296700 10
     0.295504     0.368616 11
     0.061403     0.480349 12
     0.052360     0.534315 13
     0.039062     0.660505 14
     0.045423     0.831638 15
     0.030602     1.129886 16
     0.017957     1.361521 17
     0.015660     1.556587 18
 
                       Excitation           Energy                Norm of
 Iteration 18         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.191567733        -0.0212603             0.0935121
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 46706.089                   Wall time [min]:  7801.239
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.003403    -0.033911  1
     0.048930     0.008065  2
     0.026875     0.026238  3
     0.080990     0.067509  4
     0.119451     0.092623  5
     0.210413     0.123595  6
     0.355084     0.142748  7
     0.382806     0.172905  8
     0.547204     0.214273  9
     0.163011     0.272013 10
     0.270461     0.336703 11
     0.202202     0.398390 12
     0.062512     0.530039 13
     0.009284     0.540479 14
     0.042106     0.728913 15
     0.040146     0.872878 16
     0.025254     1.229647 17
     0.019674     1.363323 18
     0.014275     1.561239 19
 
                       Excitation           Energy                Norm of
 Iteration 19         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.214273256         0.0227055             0.0487800
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 46732.780                   Wall time [min]:  7805.796
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.003643    -0.035439  1
     0.049251     0.008037  2
     0.027646     0.024125  3
     0.080635     0.064945  4
     0.071347     0.087067  5
     0.276087     0.122197  6
     0.258029     0.136162  7
     0.378534     0.160336  8
     0.526006     0.204039  9
     0.261756     0.234493 10
     0.208984     0.295343 11
     0.294658     0.368448 12
     0.069988     0.456921 13
     0.052033     0.535106 14
     0.037794     0.613422 15
     0.038703     0.751567 16
     0.040116     0.899590 17
     0.021682     1.266286 18
     0.019261     1.363595 19
     0.014388     1.564150 20
 
                       Excitation           Energy                Norm of
 Iteration 20         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.204039342        -0.0102339             0.0764888
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 46759.390                   Wall time [min]:  7810.292
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.003677    -0.035394  1
     0.049292     0.008016  2
     0.025700     0.022874  3
     0.059675     0.060555  4
     0.063152     0.086896  5
     0.254554     0.111969  6
     0.006737     0.129441  7
     0.402779     0.149774  8
     0.409019     0.186699  9
     0.475683     0.218304 10
     0.169682     0.274197 11
     0.254578     0.338521 12
     0.214431     0.389949 13
     0.054227     0.512567 14
     0.033988     0.537039 15
     0.041468     0.676001 16
     0.036768     0.818207 17
     0.034647     0.956494 18
     0.004433     1.342423 19
     0.022979     1.427418 20
     0.017681     1.572366 21
 
                       Excitation           Energy                Norm of
 Iteration 21         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.218304371         0.0142650             0.0524668
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 46786.203                   Wall time [min]:  7815.050
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.004627    -0.036079  1
     0.049391     0.008005  2
     0.023363     0.021929  3
     0.031499     0.057058  4
     0.112931     0.082812  5
     0.180935     0.102168  6
     0.096622     0.128197  7
     0.416616     0.146327  8
     0.334399     0.176453  9
     0.524138     0.211285 10
     0.156752     0.249858 11
     0.189112     0.297543 12
     0.290245     0.364687 13
     0.092047     0.430851 14
     0.060886     0.531696 15
     0.016530     0.557455 16
     0.041982     0.703487 17
     0.039201     0.849845 18
     0.031332     1.054921 19
     0.002179     1.343296 20
     0.016912     1.445323 21
     0.018260     1.619682 22
 
                       Excitation           Energy                Norm of
 Iteration 22         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.211284992        -0.0070194             0.0569182
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 46812.685                   Wall time [min]:  7819.574
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.007299    -0.037993  1
     0.049834     0.007976  2
     0.016088     0.020282  3
     0.028942     0.050860  4
     0.122528     0.067136  5
     0.157067     0.101177  6
     0.111808     0.128140  7
     0.368255     0.143515  8
     0.187875     0.157002  9
     0.472321     0.192344 10
     0.397248     0.221099 11
     0.156799     0.268109 12
     0.237719     0.329090 13
     0.248278     0.382591 14
     0.039174     0.485606 15
     0.059066     0.532236 16
     0.032458     0.610914 17
     0.035510     0.730275 18
     0.040929     0.862906 19
     0.028282     1.140854 20
     0.006332     1.352126 21
     0.014410     1.448797 22
     0.017072     1.653464 23
 
                       Excitation           Energy                Norm of
 Iteration 23         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.192344207        -0.0189408             0.0858710
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 46839.622                   Wall time [min]:  7824.549
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.007356    -0.041007  1
     0.049568     0.007997  2
     0.004798     0.015132  3
     0.045637     0.034821  4
     0.061035     0.059193  5
     0.187084     0.099070  6
     0.052369     0.122013  7
     0.145693     0.128810  8
     0.386142     0.146772  9
     0.371656     0.177639 10
     0.520209     0.213538 11
     0.092168     0.249919 12
     0.196520     0.289349 13
     0.273012     0.356077 14
     0.150156     0.406043 15
     0.024870     0.523094 16
     0.055896     0.532127 17
     0.037998     0.668876 18
     0.030375     0.773617 19
     0.040665     0.903327 20
     0.022556     1.180941 21
     0.006555     1.353695 22
     0.015753     1.455216 23
     0.016270     1.667555 24
 
                       Excitation           Energy                Norm of
 Iteration 24         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.213538334         0.0211941             0.0500216
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 46866.153                   Wall time [min]:  7829.062
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.009608    -0.041365  1
     0.045655     0.008090  2
     0.001242     0.009818  3
     0.043745     0.029156  4
     0.049777     0.058141  5
     0.178417     0.093439  6
     0.003757     0.117979  7
     0.133224     0.128727  8
     0.406780     0.145574  9
     0.245083     0.170356 10
     0.501947     0.201695 11
     0.295991     0.228798 12
     0.143618     0.270624 13
     0.237127     0.333470 14
     0.230244     0.377075 15
     0.083832     0.460402 16
     0.055735     0.532115 17
     0.014994     0.568576 18
     0.043498     0.685463 19
     0.028477     0.806463 20
     0.042352     0.946981 21
     0.015056     1.218558 22
     0.006071     1.356159 23
     0.016336     1.465295 24
     0.016019     1.676025 25
 
                       Excitation           Energy                Norm of
 Iteration 25         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.201695210        -0.0118431             0.0737764
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 46892.975                   Wall time [min]:  7833.677
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.009624    -0.041445  1
     0.044355     0.008028  2
     0.006672     0.008028  3
     0.035061     0.026341  4
     0.036982     0.057637  5
     0.152344     0.080518  6
     0.017349     0.117944  7
     0.126631     0.128710  8
     0.278988     0.140201  9
     0.183171     0.150012 10
     0.440783     0.181787 11
     0.470876     0.216155 12
     0.100822     0.249876 13
     0.182085     0.290465 14
     0.267888     0.351204 15
     0.166073     0.401505 16
     0.042149     0.511201 17
     0.046393     0.532023 18
     0.018139     0.636758 19
     0.038832     0.696538 20
     0.033707     0.819821 21
     0.041013     1.028256 22
     0.010291     1.226572 23
     0.004681     1.357286 24
     0.013774     1.497724 25
     0.016166     1.676848 26
 
                       Excitation           Energy                Norm of
 Iteration 26         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.216155072         0.0144599             0.0567507
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 46920.019                   Wall time [min]:  7838.611
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.009174    -0.041597  1
     0.048252     0.007958  2
     0.003844     0.007958  3
     0.030565     0.022889  4
     0.011680     0.057525  5
     0.084898     0.062830  6
     0.152956     0.109444  7
     0.144446     0.122527  8
     0.145680     0.128710  9
     0.361854     0.147271 10
     0.318574     0.173485 11
     0.520597     0.208628 12
     0.148542     0.233170 13
     0.172202     0.270660 14
     0.216122     0.335036 15
     0.228306     0.374541 16
     0.089170     0.442267 17
     0.059171     0.530288 18
     0.006752     0.556852 19
     0.042865     0.685530 20
     0.009565     0.732277 21
     0.037161     0.827397 22
     0.038040     1.077466 23
     0.013344     1.229472 24
     0.002000     1.362971 25
     0.011503     1.508993 26
     0.016004     1.679673 27
 
                       Excitation           Energy                Norm of
 Iteration 27         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.208627594        -0.0075275             0.0579734
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 46946.893                   Wall time [min]:  7843.278
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.010178    -0.041816  1
     0.046969     0.007841  2
     0.007911     0.007841  3
     0.007971     0.016888  4
     0.081057     0.045616  5
     0.049705     0.057479  6
     0.140432     0.099978  7
     0.120945     0.122272  8
     0.153354     0.128643  9
     0.374106     0.146513 10
     0.140866     0.164052 11
     0.456580     0.189749 12
     0.443958     0.219765 13
     0.094856     0.257437 14
     0.160644     0.294206 15
     0.256654     0.346844 16
     0.192838     0.398048 17
     0.040353     0.500426 18
     0.052196     0.533503 19
     0.027258     0.599072 20
     0.040219     0.691329 21
     0.030329     0.809866 22
     0.022014     0.872203 23
     0.034544     1.112394 24
     0.021678     1.258930 25
     0.000304     1.364783 26
     0.009321     1.513543 27
     0.015782     1.679853 28
 
                       Excitation           Energy                Norm of
 Iteration 28         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.189748529        -0.0188791             0.0811147
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 46973.731                   Wall time [min]:  7848.053
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.011208    -0.042182  1
     0.030134     0.003789  2
     0.052780     0.007694  3
     0.007063     0.011921  4
     0.074560     0.036060  5
     0.041374     0.057439  6
     0.108796     0.091985  7
     0.170473     0.120956  8
     0.154977     0.128029  9
     0.092256     0.140677 10
     0.327208     0.147466 11
     0.387574     0.177451 12
     0.509739     0.213201 13
     0.082447     0.240016 14
     0.163139     0.272852 15
     0.206553     0.331470 16
     0.236122     0.369096 17
     0.111919     0.423739 18
     0.060099     0.528052 19
     0.020286     0.538007 20
     0.033404     0.655961 21
     0.030588     0.700721 22
     0.034805     0.814161 23
     0.027428     0.987916 24
     0.025881     1.125112 25
     0.020553     1.291778 26
     0.006111     1.388223 27
     0.008097     1.518604 28
     0.015761     1.679875 29
 
                       Excitation           Energy                Norm of
 Iteration 29         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.213201333         0.0234528             0.0470352
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 47000.393                   Wall time [min]:  7852.560
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.012371    -0.042389  1
     0.034142    -0.002071  2
     0.052577     0.007742  3
     0.010749     0.011081  4
     0.067970     0.031453  5
     0.035570     0.057423  6
     0.060757     0.080491  7
     0.195186     0.109535  8
     0.051666     0.126469  9
     0.114423     0.132388 10
     0.383525     0.146443 11
     0.271227     0.172028 12
     0.435148     0.199557 13
     0.359989     0.222131 14
     0.107019     0.259190 15
     0.137992     0.291385 16
     0.259243     0.343739 17
     0.198777     0.396016 18
     0.036058     0.470767 19
     0.059084     0.532356 20
     0.025415     0.558649 21
     0.041064     0.689331 22
     0.004116     0.719810 23
     0.036044     0.815661 24
     0.036319     1.047338 25
     0.011745     1.150079 26
     0.017189     1.309342 27
     0.009814     1.448326 28
     0.007550     1.518298 29
     0.015660     1.679933 30
 
                       Excitation           Energy                Norm of
 Iteration 30         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.199557376        -0.0136440             0.0860679
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 47027.224                   Wall time [min]:  7857.216
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.012840    -0.042325  1
     0.035129    -0.005618  2
     0.052546     0.007750  3
     0.012928     0.010828  4
     0.058024     0.027843  5
     0.013322     0.057941  6
     0.037141     0.062353  7
     0.157916     0.100011  8
     0.001320     0.126133  9
     0.172663     0.131082 10
     0.376466     0.144775 11
     0.144549     0.156875 12
     0.398691     0.181204 13
     0.498042     0.214851 14
     0.069241     0.243721 15
     0.154123     0.272681 16
     0.206426     0.329415 17
     0.227780     0.366465 18
     0.129098     0.414717 19
     0.033117     0.511637 20
     0.049140     0.532812 21
     0.022675     0.612521 22
     0.039122     0.694952 23
     0.002966     0.776193 24
     0.037305     0.817797 25
     0.039583     1.087263 26
     0.002307     1.169790 27
     0.015145     1.312105 28
     0.004503     1.512700 29
     0.009809     1.537924 30
     0.016527     1.688012 31
 
                       Excitation           Energy                Norm of
 Iteration 31         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.214850999         0.0152936             0.0418959
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 47053.908                   Wall time [min]:  7861.729
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.012864    -0.042331  1
     0.034493    -0.006110  2
     0.052228     0.007745  3
     0.012894     0.010826  4
     0.042624     0.024251  5
     0.067536     0.051329  6
     0.049280     0.056983  7
     0.116753     0.095061  8
     0.050970     0.125794  9
     0.178941     0.127677 10
     0.040216     0.133626 11
     0.352590     0.147861 12
     0.350623     0.176203 13
     0.445416     0.208537 14
     0.201951     0.226089 15
     0.118389     0.261608 16
     0.123015     0.290308 17
     0.258056     0.342716 18
     0.197014     0.391730 19
     0.053906     0.450205 20
     0.055609     0.527587 21
     0.022731     0.536645 22
     0.030765     0.665410 23
     0.031179     0.697525 24
     0.035268     0.814869 25
     0.009995     0.869825 26
     0.039812     1.100663 27
     0.012606     1.196085 28
     0.014222     1.312863 29
     0.006667     1.516249 30
     0.002768     1.571457 31
     0.015910     1.717427 32
 
                       Excitation           Energy                Norm of
 Iteration 32         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.208537245        -0.0063138             0.0729761
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 47080.787                   Wall time [min]:  7866.361
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.013799    -0.042397  1
     0.034953    -0.006386  2
     0.052047     0.007699  3
     0.013227     0.010607  4
     0.023656     0.018901  5
     0.071946     0.040601  6
     0.031863     0.057222  7
     0.054040     0.084394  8
     0.171761     0.107277  9
     0.027930     0.126399 10
     0.134404     0.131379 11
     0.385862     0.146626 12
     0.147579     0.169227 13
     0.342234     0.184984 14
     0.482303     0.215526 15
     0.064633     0.244029 16
     0.157104     0.272655 17
     0.198027     0.328995 18
     0.213841     0.362283 19
     0.152799     0.407194 20
     0.022396     0.495849 21
     0.059376     0.529864 22
     0.003807     0.563169 23
     0.043394     0.687987 24
     0.005011     0.711382 25
     0.037363     0.817060 26
     0.009620     0.969880 27
     0.037862     1.105133 28
     0.015296     1.225122 29
     0.016028     1.314855 30
     0.006762     1.516376 31
     0.002362     1.596574 32
     0.014464     1.747247 33
 
                       Excitation           Energy                Norm of
 Iteration 33         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.215525934         0.0069887             0.0441315
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 47107.636                   Wall time [min]:  7870.983
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.019379    -0.043322  1
     0.042132    -0.009482  2
     0.051843     0.007695  3
     0.016426     0.009100  4
     0.011248     0.014657  5
     0.076142     0.034312  6
     0.026308     0.057234  7
     0.017520     0.072277  8
     0.172970     0.099120  9
     0.043909     0.126365 10
     0.150543     0.131056 11
     0.383593     0.146459 12
     0.021525     0.156019 13
     0.395539     0.179114 14
     0.439623     0.212197 15
     0.134316     0.230187 16
     0.148337     0.267758 17
     0.079317     0.296567 18
     0.254270     0.339155 19
     0.212863     0.391703 20
     0.041365     0.437142 21
     0.043525     0.525471 22
     0.042172     0.531046 23
     0.000493     0.618913 24
     0.044386     0.691209 25
     0.006294     0.755648 26
     0.039488     0.819751 27
     0.006034     1.029538 28
     0.037391     1.104959 29
     0.008904     1.282936 30
     0.022005     1.327703 31
     0.007025     1.516545 32
     0.002786     1.596896 33
     0.012767     1.759565 34
 
                       Excitation           Energy                Norm of
 Iteration 34         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.212196602        -0.0033293             0.0506005
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 47134.426                   Wall time [min]:  7875.550
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.024183    -0.045369  1
     0.045171    -0.014277  2
     0.022077     0.007363  3
     0.052603     0.007719  4
     0.010391     0.013607  5
     0.071148     0.030838  6
     0.021148     0.057384  7
     0.017031     0.063434  8
     0.153175     0.095422  9
     0.091849     0.125407 10
     0.148931     0.129980 11
     0.015935     0.140022 12
     0.336142     0.146297 13
     0.313473     0.175177 14
     0.233427     0.195384 15
     0.456255     0.216911 16
     0.071033     0.250447 17
     0.142198     0.274076 18
     0.198728     0.327735 19
     0.219692     0.362309 20
     0.151306     0.404561 21
     0.031970     0.470744 22
     0.056170     0.530720 23
     0.022689     0.543545 24
     0.007877     0.668794 25
     0.041439     0.691910 26
     0.021763     0.813139 27
     0.025481     0.830170 28
     0.004613     1.076836 29
     0.037083     1.104858 30
     0.006842     1.306671 31
     0.020166     1.376505 32
     0.006798     1.516649 33
     0.001538     1.605602 34
     0.012673     1.759799 35
 
                       Excitation           Energy                Norm of
 Iteration 35         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.216910656         0.0047141             0.0572279
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 47161.079                   Wall time [min]:  7880.080
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.027863    -0.046708  1
     0.044382    -0.018627  2
     0.011589     0.006587  3
     0.052737     0.007732  4
     0.009289     0.013225  5
     0.063052     0.027826  6
     0.040075     0.054963  7
     0.022742     0.057262  8
     0.117848     0.090992  9
     0.130776     0.112694 10
     0.026492     0.127883 11
     0.133002     0.133193 12
     0.394373     0.146050 13
     0.106896     0.166822 14
     0.349610     0.181375 15
     0.490394     0.214227 16
     0.072258     0.237618 17
     0.155857     0.269271 18
     0.075829     0.302524 19
     0.250085     0.338943 20
     0.209075     0.390099 21
     0.053680     0.431666 22
     0.037646     0.512245 23
     0.046402     0.531213 24
     0.014813     0.581487 25
     0.043003     0.692196 26
     0.009631     0.702357 27
     0.038155     0.819459 28
     0.010354     0.906416 29
     0.023062     1.096179 30
     0.036395     1.124049 31
     0.012579     1.312919 32
     0.014285     1.420826 33
     0.007127     1.517245 34
     0.001578     1.615700 35
     0.012976     1.773790 36
 
                       Excitation           Energy                Norm of
 Iteration 36         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.214227208        -0.0026834             0.0377650
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 47188.245                   Wall time [min]:  7884.822
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.029926    -0.047148  1
     0.045374    -0.020152  2
     0.009429     0.006059  3
     0.052609     0.007734  4
     0.007334     0.013096  5
     0.054621     0.024079  6
     0.045921     0.046019  7
     0.017703     0.057543  8
     0.066752     0.081574  9
     0.147900     0.100546 10
     0.002477     0.127824 11
     0.169719     0.132898 12
     0.377672     0.144045 13
     0.111172     0.155305 14
     0.364000     0.176969 15
     0.389514     0.208413 16
     0.243451     0.222436 17
     0.073975     0.253709 18
     0.140032     0.274979 19
     0.174777     0.326580 20
     0.229574     0.356247 21
     0.164371     0.405512 22
     0.017301     0.452137 23
     0.055337     0.531034 24
     0.031917     0.536228 25
     0.004200     0.638030 26
     0.043969     0.691638 27
     0.006259     0.744804 28
     0.039948     0.821011 29
     0.004943     1.001433 30
     0.031124     1.102017 31
     0.028671     1.152299 32
     0.015669     1.316616 33
     0.008932     1.451496 34
     0.007359     1.519627 35
     0.002301     1.621880 36
     0.012541     1.793703 37
 
                       Excitation           Energy                Norm of
 Iteration 37         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.208412931        -0.0058143             0.0786406
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 47215.053                   Wall time [min]:  7889.402
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.030043    -0.047146  1
     0.047623    -0.020335  2
     0.002172     0.005400  3
     0.054043     0.007708  4
     0.006073     0.013098  5
     0.050544     0.018042  6
     0.042716     0.037896  7
     0.014342     0.057674  8
     0.067640     0.071381  9
     0.122041     0.096939 10
     0.034885     0.127386 11
     0.091782     0.129395 12
     0.150702     0.132820 13
     0.330324     0.149225 14
     0.222084     0.171493 15
     0.323524     0.189110 16
     0.443451     0.214803 17
     0.100533     0.238387 18
     0.149011     0.271025 19
     0.067020     0.302279 20
     0.243380     0.336498 21
     0.220596     0.390016 22
     0.046553     0.426489 23
     0.047271     0.490791 24
     0.037023     0.531928 25
     0.031495     0.550615 26
     0.000256     0.678577 27
     0.038696     0.691274 28
     0.003063     0.797479 29
     0.038396     0.821354 30
     0.023485     1.065242 31
     0.020100     1.104403 32
     0.020295     1.205054 33
     0.020046     1.336923 34
     0.005833     1.459402 35
     0.007008     1.520339 36
     0.003501     1.627882 37
     0.011899     1.815074 38
 
                       Excitation           Energy                Norm of
 Iteration 38         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.214803294         0.0063904             0.0414637
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 47241.945                   Wall time [min]:  7893.905
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.029979    -0.047508  1
     0.046645    -0.020524  2
     0.017586     0.004209  3
     0.055579     0.007689  4
     0.034902     0.011418  5
     0.018033     0.013729  6
     0.046601     0.032568  7
     0.011061     0.057898  8
     0.033327     0.061469  9
     0.099325     0.091969 10
     0.128563     0.110672 11
     0.038981     0.128525 12
     0.198402     0.132912 13
     0.369449     0.147207 14
     0.065521     0.162109 15
     0.358375     0.178593 16
     0.462046     0.210863 17
     0.165644     0.228156 18
     0.065844     0.254425 19
     0.146479     0.275673 20
     0.148946     0.325538 21
     0.228448     0.350759 22
     0.183338     0.402955 23
     0.009247     0.441001 24
     0.071827     0.522565 25
     0.004078     0.534017 26
     0.001155     0.587771 27
     0.043203     0.691380 28
     0.005026     0.702233 29
     0.040105     0.821816 30
     0.015733     0.858291 31
     0.036871     1.083811 32
     0.001505     1.111650 33
     0.003275     1.264511 34
     0.021196     1.386826 35
     0.001580     1.469214 36
     0.007161     1.520426 37
     0.003320     1.628133 38
     0.011784     1.816028 39
 
                       Excitation           Energy                Norm of
 Iteration 39         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.210863050        -0.0039402             0.0520621
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 47268.930                   Wall time [min]:  7898.817
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.031700    -0.049039  1
     0.046105    -0.020691  2
     0.021236     0.003454  3
     0.055853     0.007694  4
     0.035015     0.008986  5
     0.013971     0.013660  6
     0.049626     0.029254  7
     0.038625     0.053131  8
     0.005377     0.058336  9
     0.094673     0.085750 10
     0.106772     0.102419 11
     0.088939     0.128060 12
     0.220366     0.132868 13
     0.292048     0.140824 14
     0.226164     0.152180 15
     0.296338     0.173691 16
     0.339808     0.198273 17
     0.356918     0.216474 18
     0.095594     0.237482 19
     0.157143     0.272014 20
     0.036854     0.303366 21
     0.243493     0.334239 22
     0.221677     0.389767 23
     0.057620     0.417364 24
     0.041332     0.471958 25
     0.059423     0.528212 26
     0.017248     0.538034 27
     0.007621     0.637683 28
     0.042645     0.691690 29
     0.000255     0.722409 30
     0.038813     0.821590 31
     0.006881     0.921431 32
     0.038609     1.092722 33
     0.011317     1.118125 34
     0.002199     1.279520 35
     0.020589     1.420554 36
     0.003538     1.476299 37
     0.005528     1.522613 38
     0.002550     1.631935 39
     0.011602     1.817085 40
 
                       Excitation           Energy                Norm of
 Iteration 40         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.216474141         0.0056111             0.0575582
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 47295.712                   Wall time [min]:  7903.359
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.035399    -0.049968  1
     0.048380    -0.021415  2
     0.020434     0.003462  3
     0.055404     0.007678  4
     0.047763     0.008045  5
     0.020034     0.013495  6
     0.054049     0.025474  7
     0.027552     0.045845  8
     0.001239     0.058612  9
     0.109950     0.077907 10
     0.067745     0.098582 11
     0.169303     0.117984 12
     0.061203     0.132323 13
     0.184808     0.132845 14
     0.330050     0.149747 15
     0.134106     0.167653 16
     0.343354     0.183245 17
     0.423762     0.211197 18
     0.203133     0.229617 19
     0.060362     0.261500 20
     0.138472     0.276132 21
     0.139450     0.323189 22
     0.235674     0.350457 23
     0.187263     0.399116 24
     0.029846     0.435263 25
     0.054211     0.515134 26
     0.030852     0.531037 27
     0.015838     0.560193 28
     0.000976     0.671933 29
     0.042146     0.691344 30
     0.011120     0.780395 31
     0.036256     0.822968 32
     0.000461     0.985997 33
     0.034668     1.097884 34
     0.024012     1.149325 35
     0.005118     1.282366 36
     0.018099     1.427939 37
     0.004628     1.486616 38
     0.005463     1.522726 39
     0.003053     1.636874 40
     0.011294     1.819123 41
 
                       Excitation           Energy                Norm of
 Iteration 41         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.211196536        -0.0052776             0.0436835
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 47322.295                   Wall time [min]:  7907.837
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.036768    -0.050124  1
     0.051616    -0.022447  2
     0.026914     0.002288  3
     0.054114     0.007733  4
     0.003032     0.007733  5
     0.028902     0.011851  6
     0.046735     0.021983  7
     0.026205     0.041379  8
     0.005001     0.059057  9
     0.080201     0.067568 10
     0.069668     0.092758 11
     0.136689     0.108494 12
     0.061312     0.131690 13
     0.248151     0.132720 14
     0.341848     0.148872 15
     0.012182     0.158093 16
     0.332359     0.175758 17
     0.390503     0.203695 18
     0.321800     0.219934 19
     0.062416     0.240597 20
     0.159470     0.272635 21
     0.024740     0.302803 22
     0.240516     0.333403 23
     0.204201     0.383586 24
     0.106237     0.408896 25
     0.029985     0.454177 26
     0.064025     0.523037 27
     0.007001     0.534681 28
     0.013140     0.597819 29
     0.033026     0.687744 30
     0.042497     0.691713 31
     0.034570     0.810871 32
     0.015245     0.841983 33
     0.003490     1.036748 34
     0.034872     1.097971 35
     0.019214     1.207542 36
     0.009898     1.292227 37
     0.016826     1.430639 38
     0.004617     1.490369 39
     0.005455     1.522743 40
     0.003478     1.639433 41
     0.010980     1.825324 42
 
                       Excitation           Energy                Norm of
 Iteration 42         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.203694727        -0.0075018             0.0751759
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 47349.062                   Wall time [min]:  7912.377
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.036797    -0.050122  1
     0.059249    -0.024476  2
     0.034454    -0.003340  3
     0.055749     0.007598  4
     0.056169     0.007772  5
     0.009873     0.009038  6
     0.030049     0.019969  7
     0.031966     0.036999  8
     0.002104     0.058439  9
     0.029643     0.058439 10
     0.091410     0.088796 11
     0.096403     0.104887 12
     0.260327     0.129780 13
     0.158044     0.131811 14
     0.014415     0.141605 15
     0.317680     0.149657 16
     0.212152     0.171594 17
     0.303651     0.187136 18
     0.428869     0.212918 19
     0.153751     0.231964 20
     0.083318     0.265654 21
     0.106273     0.277042 22
     0.135867     0.322474 23
     0.230192     0.347743 24
     0.193899     0.398105 25
     0.027563     0.429005 26
     0.048404     0.505923 27
     0.048925     0.527793 28
     0.008182     0.545632 29
     0.019259     0.646288 30
     0.039915     0.689915 31
     0.011177     0.710945 32
     0.038100     0.823211 33
     0.002637     0.884136 34
     0.000672     1.075254 35
     0.037179     1.099578 36
     0.006994     1.262894 37
     0.015412     1.321812 38
     0.017837     1.431455 39
     0.002200     1.494456 40
     0.004465     1.526886 41
     0.003894     1.640596 42
     0.010644     1.827804 43
 
                       Excitation           Energy                Norm of
 Iteration 43         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.212918086         0.0092234             0.0365505
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 47375.885                   Wall time [min]:  7916.904
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.034399    -0.050509  1
     0.069001    -0.026303  2
     0.030244    -0.009028  3
     0.052781     0.007254  4
     0.034267     0.007795  5
     0.017517     0.008344  6
     0.023190     0.019376  7
     0.033306     0.033948  8
     0.044236     0.054923  9
     0.022289     0.057449 10
     0.091891     0.086706 11
     0.065352     0.100279 12
     0.202780     0.121201 13
     0.030553     0.131564 14
     0.167007     0.137083 15
     0.358258     0.148986 16
     0.019783     0.167962 17
     0.313914     0.177164 18
     0.457003     0.209001 19
     0.221900     0.225119 20
     0.056367     0.246911 21
     0.152653     0.273057 22
     0.036148     0.306097 23
     0.222791     0.332073 24
     0.210786     0.379650 25
     0.121573     0.405980 26
     0.035875     0.445605 27
     0.047577     0.519837 28
     0.039319     0.528572 29
     0.013864     0.570306 30
     0.003880     0.669896 31
     0.040797     0.695105 32
     0.016072     0.754996 33
     0.035494     0.829533 34
     0.010013     0.928219 35
     0.029436     1.097087 36
     0.007249     1.107095 37
     0.003604     1.288829 38
     0.010358     1.378540 39
     0.020485     1.437369 40
     0.000143     1.496799 41
     0.003976     1.526972 42
     0.003946     1.640600 43
     0.010286     1.831162 44
 
                       Excitation           Energy                Norm of
 Iteration 44         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.209001343        -0.0039167             0.0440086
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 47403.239                   Wall time [min]:  7921.746
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.032476    -0.050900  1
     0.071561    -0.028003  2
     0.015133    -0.012543  3
     0.047345     0.007088  4
     0.007401     0.007780  5
     0.033861     0.008096  6
     0.014827     0.018856  7
     0.042517     0.031826  8
     0.041940     0.052342  9
     0.012820     0.058013 10
     0.109403     0.083786 11
     0.015946     0.096789 12
     0.182269     0.110978 13
     0.001782     0.131528 14
     0.208154     0.136487 15
     0.378906     0.148762 16
     0.070340     0.158612 17
     0.317582     0.173265 18
     0.343846     0.198274 19
     0.387594     0.216396 20
     0.085120     0.235191 21
     0.132445     0.267910 22
     0.075534     0.280783 23
     0.137501     0.322673 24
     0.217728     0.346717 25
     0.204236     0.397313 26
     0.019180     0.429154 27
     0.059021     0.484746 28
     0.051408     0.529084 29
     0.047294     0.530314 30
     0.021188     0.606979 31
     0.015004     0.674904 32
     0.037716     0.697036 33
     0.029976     0.803185 34
     0.023034     0.843864 35
     0.012081     0.960087 36
     0.038926     1.099389 37
     0.008461     1.143342 38
     0.006431     1.292420 39
     0.002356     1.409624 40
     0.020844     1.457069 41
     0.002072     1.497067 42
     0.001186     1.535027 43
     0.003646     1.642573 44
     0.010281     1.832372 45
 
                       Excitation           Energy                Norm of
 Iteration 45         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.216395761         0.0073944             0.0477741
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 47430.544                   Wall time [min]:  7926.686
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.031033    -0.051262  1
     0.072819    -0.029249  2
     0.005381    -0.014727  3
     0.044387     0.007028  4
     0.012152     0.007735  5
     0.041606     0.008011  6
     0.008919     0.018504  7
     0.047683     0.030142  8
     0.038683     0.051309  9
     0.009223     0.058254 10
     0.101804     0.078127 11
     0.035880     0.092028 12
     0.159555     0.106172 13
     0.033197     0.131430 14
     0.249145     0.136328 15
     0.183655     0.141834 16
     0.254512     0.149625 17
     0.184082     0.169478 18
     0.325965     0.184334 19
     0.433256     0.211810 20
     0.172656     0.228305 21
     0.038017     0.253183 22
     0.148611     0.272380 23
     0.046764     0.309401 24
     0.211332     0.331935 25
     0.208498     0.374987 26
     0.144838     0.404005 27
     0.028252     0.440411 28
     0.051560     0.515531 29
     0.045993     0.528730 30
     0.010022     0.550636 31
     0.026243     0.650809 32
     0.022823     0.676546 33
     0.031588     0.699957 34
     0.037044     0.817066 35
     0.007163     0.876327 36
     0.012416     0.979071 37
     0.038928     1.099405 38
     0.007803     1.179611 39
     0.008897     1.305060 40
     0.011094     1.424299 41
     0.016745     1.480445 42
     0.006476     1.498051 43
     0.000612     1.538854 44
     0.003067     1.648874 45
     0.010281     1.833384 46
 
                       Excitation           Energy                Norm of
 Iteration 46         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.211810010        -0.0045858             0.0381829
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 47457.489                   Wall time [min]:  7931.210
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.030941    -0.051265  1
     0.071316    -0.030385  2
     0.004227    -0.016368  3
     0.044458     0.007028  4
     0.018795     0.007678  5
     0.044694     0.007988  6
     0.002671     0.018155  7
     0.053140     0.028525  8
     0.032507     0.050217  9
     0.001087     0.058741 10
     0.085111     0.070008 11
     0.050057     0.089067 12
     0.109442     0.100997 13
     0.168366     0.125213 14
     0.031497     0.131551 15
     0.178285     0.136374 16
     0.342436     0.149140 17
     0.024840     0.165731 18
     0.336613     0.176869 19
     0.387178     0.206250 20
     0.299545     0.219833 21
     0.073403     0.239770 22
     0.144562     0.270274 23
     0.052646     0.285033 24
     0.133437     0.322447 25
     0.220179     0.346634 26
     0.205587     0.398071 27
     0.006629     0.429587 28
     0.064038     0.466251 29
     0.028873     0.526977 30
     0.050699     0.532593 31
     0.005570     0.585007 32
     0.019096     0.676154 33
     0.042398     0.692214 34
     0.002519     0.734366 35
     0.037185     0.817576 36
     0.004594     0.911361 37
     0.014361     0.991585 38
     0.038884     1.100625 39
     0.004113     1.216137 40
     0.009251     1.318531 41
     0.015429     1.436986 42
     0.013382     1.490672 43
     0.008805     1.497225 44
     0.000915     1.541062 45
     0.003372     1.659834 46
     0.010354     1.833547 47
 
                       Excitation           Energy                Norm of
 Iteration 47         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.206249864        -0.0055601             0.0511127
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 47484.417                   Wall time [min]:  7935.754
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.031605    -0.051183  1
     0.073052    -0.030851  2
     0.005802    -0.017419  3
     0.044638     0.007024  4
     0.017723     0.007650  5
     0.044772     0.007990  6
     0.000105     0.017576  7
     0.048108     0.026661  8
     0.035996     0.049168  9
     0.014877     0.060895 10
     0.020661     0.060895 11
     0.098264     0.087327 12
     0.020271     0.101351 13
     0.181759     0.114566 14
     0.005180     0.131462 15
     0.191743     0.136419 16
     0.353854     0.149469 17
     0.068917     0.158991 18
     0.301713     0.174329 19
     0.263632     0.193107 20
     0.453383     0.214992 21
     0.060598     0.232648 22
     0.097095     0.256528 23
     0.132951     0.274584 24
     0.041057     0.310445 25
     0.205688     0.331093 26
     0.203717     0.372886 27
     0.154190     0.401359 28
     0.033621     0.438377 29
     0.049645     0.495936 30
     0.032669     0.527394 31
     0.029060     0.548723 32
     0.000466     0.616615 33
     0.028705     0.681589 34
     0.039211     0.694667 35
     0.005257     0.792374 36
     0.037832     0.821330 37
     0.015810     0.956469 38
     0.014820     0.991408 39
     0.037525     1.105755 40
     0.000114     1.257167 41
     0.008824     1.331864 42
     0.019350     1.450500 43
     0.004682     1.498811 44
     0.003699     1.498811 45
     0.000235     1.543744 46
     0.003765     1.660488 47
     0.010267     1.833614 48
 
                       Excitation           Energy                Norm of
 Iteration 48         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.214991864         0.0087420             0.0398124
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 47511.711                   Wall time [min]:  7940.375
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.031610    -0.051183  1
     0.072124    -0.031298  2
     0.011831    -0.018284  3
     0.044604     0.007029  4
     0.019592     0.007642  5
     0.044022     0.007953  6
     0.010356     0.015920  7
     0.049274     0.025186  8
     0.032493     0.047450  9
     0.010300     0.059011 10
     0.030261     0.059011 11
     0.105642     0.085813 12
     0.000058     0.096590 13
     0.182146     0.109185 14
     0.014126     0.131293 15
     0.193583     0.136437 16
     0.072047     0.144442 17
     0.250617     0.148739 18
     0.167219     0.169043 19
     0.316799     0.182991 20
     0.406038     0.210265 21
     0.216131     0.223914 22
     0.042820     0.243599 23
     0.158226     0.270357 24
     0.035240     0.291512 25
     0.135032     0.322131 26
     0.215984     0.345125 27
     0.216062     0.397486 28
     0.018926     0.422418 29
     0.064465     0.451100 30
     0.037065     0.509874 31
     0.031155     0.527393 32
     0.028513     0.565594 33
     0.016685     0.645056 34
     0.035185     0.695240 35
     0.002614     0.699527 36
     0.021670     0.803813 37
     0.034085     0.840746 38
     0.023421     0.970422 39
     0.004945     1.014114 40
     0.033524     1.123665 41
     0.006053     1.289869 42
     0.005306     1.344211 43
     0.020132     1.462100 44
     0.009192     1.497709 45
     0.004233     1.516578 46
     0.000183     1.543758 47
     0.003692     1.660568 48
     0.010117     1.833979 49
 
                       Excitation           Energy                Norm of
 Iteration 49         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.210265157        -0.0047267             0.0420894
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 47538.746                   Wall time [min]:  7944.931
 
 Calculate sigma vector for root 19
 
 Overlap with the target guess and the eigenvalue:
     0.030994    -0.051352  1
     0.072191    -0.031366  2
     0.013432    -0.018768  3
     0.045639     0.007000  4
     0.020122     0.007647  5
     0.043536     0.007924  6
     0.009604     0.013460  7
     0.044127     0.024275  8
     0.035402     0.045851  9
     0.014057     0.058226 10
     0.027407     0.058226 11
     0.114347     0.084239 12
     0.024377     0.091210 13
     0.144034     0.102694 14
     0.094634     0.125680 15
     0.001206     0.131874 16
     0.198259     0.136535 17
     0.336691     0.149103 18
     0.055432     0.166200 19
     0.313759     0.177220 20
     0.297259     0.201254 21
     0.400129     0.216653 22
     0.075344     0.235362 23
     0.085497     0.263580 24
     0.111608     0.274443 25
     0.057230     0.311337 26
     0.209317     0.333108 27
     0.182097     0.371576 28
     0.164513     0.400417 29
     0.024554     0.434443 30
     0.046575     0.487769 31
     0.037570     0.518574 32
     0.019914     0.530232 33
     0.027731     0.591237 34
     0.029156     0.659375 35
     0.036257     0.695087 36
     0.009831     0.729008 37
     0.021836     0.803835 38
     0.035898     0.862750 39
     0.021868     0.970794 40
     0.017160     1.039509 41
     0.027826     1.147573 42
     0.008481     1.298918 43
     0.002177     1.354070 44
     0.020581     1.468208 45
     0.008469     1.498999 46
     0.005191     1.529496 47
     0.000344     1.543728 48
     0.003272     1.663088 49
     0.010100     1.833987 50
 
                       Excitation           Energy                Norm of
 Iteration 50         energy [au]        decrease [au]        residual vector
 ============================================================================
 for root 19           0.216653411         0.0063883             0.0466145
 ============================================================================
  0/ 1 states have converged.
 
 CPU time [min]: 47566.029                   Wall time [min]:  7949.525
 
 ERROR : Convergence not achieved in                     50  iterations!
 
 The micro iteration of pre-optimization has converged in 50 steps.
 
 
 ============================================================================
 
 The macro iteration of pre-optimization has converged in 50 steps!
 
 Starting DF-LR-CC2 iteration for root 19
 
 Iteration   1
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.068826728        -0.0163886             0.0477396
 ============================================================================
 CPU time [min]: 47593.153                   Wall time [min]:  7954.210
 
 Iteration   2
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.065649747         0.0031770             0.0299381
 ============================================================================
 CPU time [min]: 47619.722                   Wall time [min]:  7958.747
 
 Iteration   3
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.068748859        -0.0030991             0.0329751
 ============================================================================
 CPU time [min]: 47646.187                   Wall time [min]:  7963.289
 
 Iteration   4
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.062817422         0.0059314             0.0209001
 ============================================================================
 CPU time [min]: 47672.423                   Wall time [min]:  7967.793
 
 Iteration   5
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.065429207        -0.0026118             0.0185027
 ============================================================================
 CPU time [min]: 47698.640                   Wall time [min]:  7972.277
 
 Iteration   6
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.065427556         0.0000017             0.0193714
 ============================================================================
 CPU time [min]: 47725.123                   Wall time [min]:  7976.760
 
 Iteration   7
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.064253680         0.0011739             0.0170561
 ============================================================================
 CPU time [min]: 47751.594                   Wall time [min]:  7981.351
 
 Iteration   8
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.064340217        -0.0000865             0.0141644
 ============================================================================
 CPU time [min]: 47778.131                   Wall time [min]:  7985.985
 
 Iteration   9
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.064638302        -0.0002981             0.0143437
 ============================================================================
 CPU time [min]: 47804.571                   Wall time [min]:  7990.536
 
 Iteration  10
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.063858955         0.0007793             0.0133013
 ============================================================================
 CPU time [min]: 47830.791                   Wall time [min]:  7995.033
 
 Iteration  11
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.064321366        -0.0004624             0.0119843
 ============================================================================
 CPU time [min]: 47857.693                   Wall time [min]:  7999.840
 
 Iteration  12
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.064420123        -0.0000988             0.0121339
 ============================================================================
 CPU time [min]: 47884.156                   Wall time [min]:  8004.356
 
 Iteration  13
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.064108432         0.0003117             0.0114593
 ============================================================================
 CPU time [min]: 47910.637                   Wall time [min]:  8008.937
 
 Iteration  14
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.064299180        -0.0001907             0.0107746
 ============================================================================
 CPU time [min]: 47937.314                   Wall time [min]:  8013.798
 
 Iteration  15
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.064565110        -0.0002659             0.0109539
 ============================================================================
 CPU time [min]: 47963.673                   Wall time [min]:  8018.324
 
 Iteration  16
 
 Calculate similarity transformed basis and Fockian...
 Calculate the derivative of T1 equations with respect to t1...
 Assemble transformed J^Q_ia integrals and symmetrize (ia|jb) list...
 Calculate double excitation operators and Y^Q_ai vector...
 Calculate double exc. operators contribution to sigma vector...
 
        Total CC2            Energy                Norm of
       energy [au]        decrease [au]        residual vector
 ============================================================================
    -7714.064157596         0.0004075             0.0108881
 ============================================================================
 CPU time [min]: 47990.353                   Wall time [min]:  8022.887
 
 
 Final result in atomic units for root 19:
 
 Total Hartree-Fock energy:     -7706.691454926829
 Total LR-CC2 energy:           -7714.064157596057
 CC2 excitation energy:             0.204933980045
 Spin multiplicity:                 1
 
 ============================================================================
 
 
 Final result of the CC2 calculations for the excited states:
 Singlet states
 
 Excited  CIS    Excitation     Excitation     Excitation        Absorption       Overlap with
  state   root   energy [au]    energy [eV]  energy [cm^-1]    wavelength [nm]  the target guess
 ===============================================================================================
    1      4     0.10969483       2.9849        24075.23          415.36           0.0758
    2     14     0.13253202       3.6064        29087.42          343.79           0.0584
    3     12     0.13854466       3.7700        30407.04          328.87           0.0400
    4      8     0.13979891       3.8041        30682.32          325.92           0.1660
    5     13     0.14726617       4.0073        32321.19          309.39           0.0001
    6      6     0.14757268       4.0157        32388.46          308.75           0.0588
    7     16     0.15040161       4.0926        33009.34          302.94           0.1103
    8     10     0.15713127       4.2758        34486.33          289.97           0.1049
    9      5     0.15720166       4.2777        34501.78          289.84           0.0613
   10      7     0.16156279       4.3963        35458.94          282.02           0.1463
   11     15     0.17506706       4.7638        38422.78          260.26           0.1731
   12      9     0.17531858       4.7707        38477.98          259.89           0.2709
   13     19     0.20493398       5.5765        44977.81          222.33           0.4267
   14     11     0.20607920       5.6077        45229.16          221.10           0.3807
   15      3     0.21465644       5.8411        47111.65          212.26           0.1082
   16      2     0.22148655       6.0270        48610.68          205.72           0.6453
   17      1     0.22270931       6.0602        48879.05          204.59           0.5424
   18     18     0.22648967       6.1631        49708.74          201.17           0.3191
   19     17     0.22901768       6.2319        50263.58          198.95           0.1122
 ===============================================================================================
 
 Oscillator strength is not implemented for CC2 method!
 
 ************************ 2019-09-16 07:44:44 *************************
                      Normal termination of mrcc.
 **********************************************************************
