********************************************************************** 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 ************************ 2019-09-28 08:56:24 ************************* Executing minp... Reading input from MINP... Input file: # basis=def2-TZVP dfbasis_scf=auto scftype=UHF calc=PBE scfdamp=off scfmaxit=200 mem=10000MB charge=3 mult=4 unit=angs geom=xyz 44 7 5.2546400000 8.7879900000 1.9674000000 29 6.1876400000 7.4209800000 0.9281700000 8 5.9609900000 8.7636300000 -1.0093400000 7 7.2062500000 6.1587000000 -0.1288100000 29 7.3537700000 6.7638700000 4.0054800000 8 5.8588100000 5.7621000000 4.6673400000 29 4.8554400000 5.0637600000 3.1158600000 8 6.3737500000 6.2511400000 2.4447200000 7 7.5938600000 7.4961400000 5.8747800000 7 8.2692300000 8.3646000000 3.1166000000 7 9.1037000000 5.3176100000 4.0944000000 7 4.1933600000 4.6772700000 1.2334800000 7 3.1254400000 5.0495300000 4.4521500000 7 5.3985200000 2.9326000000 3.4479700000 8 6.1268890000 3.7419500000 6.3654400000 1 5.7553500000 9.7317200000 -1.0148800000 1 6.3935300000 8.5976300000 -1.8851800000 1 6.1489200000 4.9919400000 5.2356000000 1 6.8234890000 3.7953000000 7.0776800000 1 5.9870390000 2.7887300000 6.2029500000 1 4.3850990000 8.4456530000 2.3909320000 1 5.8165480000 9.1544530000 2.7436990000 1 4.9881010000 9.6051270000 1.4071150000 1 6.7719830000 5.2301750000 -0.1727240000 1 7.3255460000 6.4562280000 -1.1034490000 1 8.1539940000 6.0055540000 0.2331350000 1 3.3726390000 5.2376130000 5.4300010000 1 2.4208710000 5.7526190000 4.2032990000 1 2.6310330000 4.1505310000 4.4583210000 1 6.2250910000 2.6416750000 2.9142870000 1 5.6125300000 2.7216180000 4.4289710000 1 4.6515910000 2.2821460000 3.1802310000 1 4.9474150000 4.6654520000 0.5378240000 1 3.7255310000 3.7677890000 1.1518990000 1 3.5153690000 5.3698770000 0.8968780000 1 9.2244800000 4.7807400000 3.2284560000 1 10.0020530000 5.7849640000 4.2593800000 1 9.0108970000 4.6215440000 4.8424350000 1 7.2108860000 6.8789150000 6.5993770000 1 8.5782030000 7.6413910000 6.1250730000 1 7.1353000000 8.4036800000 6.0117820000 1 8.3085530000 8.2870980000 2.0942870000 1 7.7970360000 9.2547160000 3.3099990000 1 9.2399400000 8.4924270000 3.4232900000 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=def2-tzvp 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=scf ccmaxit=50 ccsdalg=disk ccprog=mrcc cctol=6 charge=3 cialg=disk ciguess=off cmpgrp=auto core=frozen corembed=off dboc=off dendec=cholesky dens=0 dfalg=lineq dfbasis_cor=none dfbasis_scf=auto dfintran=ovirt dft=pbe 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=1e-6 localcc=off localcorrsymm=off locintrf=disk mact= maxact=off maxdim=100 maxex=0 mcscfiguess=hf mem=10000mb molden=on mulmet=0 mult=4 nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe naftyp= nchol=auto ndeps=1e-3 nstate=1 nsing=0 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=off redcost_tddft=off refdet=none rest=0 rgrid=log3 rohftype=standard scfalg=auto scfdamp=off scfdiis=on scfdiis_end=200 scfdiis_start=1 scfdiis_step=1 scfdtol=6 scfext=10 scfiguess=sad scflshift=off scfmaxit=200 scftype=uhf scftol=6 scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 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 ************************ 2019-09-28 08:56:25 ************************* Executing integ... Allocation of 9.8 Gbytes of memory... Number of atoms: 44 Charge: 3 Number of electrons: 201 Number of core electrons: 78 Spin multiplicity: 4 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 N 9.92983049 16.60689429 3.71784718 14.003074 7 2 Cu 11.69294496 14.02361978 1.75398710 62.929599 29 3 O 11.26463854 16.56086056 -1.90737617 15.994915 8 4 N 13.61783889 11.63825629 -0.24341562 14.003074 7 5 Cu 13.89661129 12.78186185 7.56926020 62.929599 29 6 O 11.07154632 10.88879091 8.81999433 15.994915 8 7 Cu 9.17545182 9.56911957 5.88812205 62.929599 29 8 O 12.04464189 11.81294257 4.61985125 15.994915 8 9 N 14.35031564 14.16565160 11.10172525 14.003074 7 10 N 15.62657997 15.80680315 5.88952044 14.003074 7 11 N 17.20349973 10.04882654 7.73729465 14.003074 7 12 N 7.92430195 8.83875931 2.33093938 14.003074 7 13 N 5.90622562 9.54222876 8.41334417 14.003074 7 14 N 10.20172428 5.54181084 6.51571899 14.003074 7 15 O 11.57814221 7.07126068 12.02893827 15.994915 8 16 H 10.87603526 18.39028553 -1.91784525 1.007825 1 17 H 12.08202067 16.24716603 -3.56247390 1.007825 1 18 H 11.61977477 9.43339943 9.89385010 1.007825 1 19 H 12.89452543 7.17207756 13.37487680 1.007825 1 20 H 11.31386401 5.26993594 11.72187667 1.007825 1 21 H 8.28663614 15.95997112 4.51820666 1.007825 1 22 H 10.99168272 17.29940900 5.18483968 1.007825 1 23 H 9.42614478 18.15105943 2.65906198 1.007825 1 24 H 12.79719320 9.88359834 -0.32640106 1.007825 1 25 H 13.84327566 12.20050272 -2.08521640 1.007825 1 26 H 15.40881549 11.34885229 0.44056130 1.007825 1 27 H 6.37336403 9.89765412 10.26121475 1.007825 1 28 H 4.57478318 10.87087441 7.94308393 1.007825 1 29 H 4.97193180 7.84336687 8.42500567 1.007825 1 30 H 11.76371710 4.99204226 5.50720428 1.007825 1 31 H 10.60614457 5.14311264 8.36954221 1.007825 1 32 H 8.79023304 4.31263092 6.00976561 1.007825 1 33 H 9.34925938 8.81642653 1.01634006 1.007825 1 34 H 7.04023326 7.12008931 2.17677363 1.007825 1 35 H 6.64308464 10.14759686 1.69485379 1.007825 1 36 H 17.43174085 9.03428928 6.10089765 1.007825 1 37 H 18.90114086 10.93199761 8.04906166 1.007825 1 38 H 17.02812747 8.73345244 9.15087593 1.007825 1 39 H 13.62659966 12.99926539 12.47101513 1.007825 1 40 H 16.21045432 14.44013621 11.57471047 1.007825 1 41 H 13.48376282 15.88065365 11.36062151 1.007825 1 42 H 15.70088967 15.66034559 3.95762886 1.007825 1 43 H 14.73426263 17.48887861 6.25499159 1.007825 1 44 H 17.46095602 16.04836117 6.46908055 1.007825 1 This molecule is an asymmetric top. Rotational constants [cm-1]: 0.012322502117 0.008330476651 0.006251153229 Point group: C1 Computational point group: C1 Cartesian coordinates in standard orientation [bohr] 1 N -4.00732904 0.32704283 3.56861688 2 Cu -4.26768997 -0.40170986 -0.04244362 3 O -8.67976437 -0.98514487 0.42640732 4 N -4.68005206 -0.92265659 -3.64013250 5 Cu 1.03969620 3.06726698 0.07314650 6 O 3.34656269 0.48222903 1.13380259 7 Cu 1.83723934 -2.82770765 0.29783361 8 O -0.68723333 -0.04317098 -0.56755501 9 N 3.10783694 5.54971975 2.11257121 10 N -2.18486011 5.19402692 0.28223010 11 N 2.49773029 4.32510824 -3.76419642 12 N -0.56635834 -5.60976299 -0.81357850 13 N 4.15438329 -4.30949744 3.38011405 14 N 4.57399560 -3.76760979 -2.75062138 15 O 8.11313598 0.30865448 -0.40799786 16 H -9.70385462 -0.38577396 1.87205994 17 H -9.91393055 -1.19353783 -0.96617033 18 H 5.01583012 0.62686590 0.25943916 19 H 9.06193673 1.92120429 -0.64046206 20 H 8.90847316 -0.90807155 -1.54638143 21 H -2.86499457 -0.92272650 4.51324440 22 H -3.27864938 2.08581917 3.93591172 23 H -5.71811601 0.26651240 4.47895494 24 H -3.68788490 -2.45087406 -4.30294931 25 H -6.52395080 -1.23001048 -4.15466523 26 H -4.08448431 0.58929774 -4.69770966 27 H 5.42985292 -3.01628181 4.05830408 28 H 3.10773571 -4.86898862 4.91330725 29 H 5.20035571 -5.85844379 2.86447892 30 H 3.94982591 -3.25550792 -4.51338422 31 H 6.28902595 -2.89172177 -2.52552667 32 H 4.96295500 -5.66382655 -2.86131101 33 H -1.73194105 -5.06864601 -2.26539914 34 H 0.35161500 -7.19814564 -1.44090345 35 H -1.74100346 -6.20868970 0.60792564 36 H 1.72111829 3.32722150 -5.23398242 37 H 2.12663037 6.19036464 -4.14139482 38 H 4.41725838 4.12358040 -3.94851938 39 H 4.94567699 4.98293316 2.35807737 40 H 3.20413434 7.30587211 1.29658810 41 H 2.40386643 5.83695804 3.89613303 42 H -3.68731298 4.38444565 -0.63776467 43 H -2.78099334 5.48910298 2.10341997 44 H -1.98072557 6.95801850 -0.49612617 Nuclear repulsion energy [au]: 2973.097427847129 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: 16 Maximum number of primitive Gaussians: 19 Spherical harmonic GTOs are used. Conventional basis set: 1 N def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 2 Cu def2-tzvp [ 17s 11p 7d 1f | 6s 4p 4d 1f ] 3 O def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 4 N def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 5 Cu def2-tzvp [ 17s 11p 7d 1f | 6s 4p 4d 1f ] 6 O def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 7 Cu def2-tzvp [ 17s 11p 7d 1f | 6s 4p 4d 1f ] 8 O def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 9 N def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 10 N def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 11 N def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 12 N def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 13 N def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 14 N def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 15 O def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 16 H def2-tzvp [ 5s 1p | 3s 1p ] 17 H def2-tzvp [ 5s 1p | 3s 1p ] 18 H def2-tzvp [ 5s 1p | 3s 1p ] 19 H def2-tzvp [ 5s 1p | 3s 1p ] 20 H def2-tzvp [ 5s 1p | 3s 1p ] 21 H def2-tzvp [ 5s 1p | 3s 1p ] 22 H def2-tzvp [ 5s 1p | 3s 1p ] 23 H def2-tzvp [ 5s 1p | 3s 1p ] 24 H def2-tzvp [ 5s 1p | 3s 1p ] 25 H def2-tzvp [ 5s 1p | 3s 1p ] 26 H def2-tzvp [ 5s 1p | 3s 1p ] 27 H def2-tzvp [ 5s 1p | 3s 1p ] 28 H def2-tzvp [ 5s 1p | 3s 1p ] 29 H def2-tzvp [ 5s 1p | 3s 1p ] 30 H def2-tzvp [ 5s 1p | 3s 1p ] 31 H def2-tzvp [ 5s 1p | 3s 1p ] 32 H def2-tzvp [ 5s 1p | 3s 1p ] 33 H def2-tzvp [ 5s 1p | 3s 1p ] 34 H def2-tzvp [ 5s 1p | 3s 1p ] 35 H def2-tzvp [ 5s 1p | 3s 1p ] 36 H def2-tzvp [ 5s 1p | 3s 1p ] 37 H def2-tzvp [ 5s 1p | 3s 1p ] 38 H def2-tzvp [ 5s 1p | 3s 1p ] 39 H def2-tzvp [ 5s 1p | 3s 1p ] 40 H def2-tzvp [ 5s 1p | 3s 1p ] 41 H def2-tzvp [ 5s 1p | 3s 1p ] 42 H def2-tzvp [ 5s 1p | 3s 1p ] 43 H def2-tzvp [ 5s 1p | 3s 1p ] 44 H def2-tzvp [ 5s 1p | 3s 1p ] Total number of basis functions: 681 Fitting basis set for the SCF calculation: 1 N def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 2 Cu def2-qzvpp-ri-jk [ 19s 14p 12d 10f 7g 3h 1i | 16s 13p 11d 9f 5g 3h 1i ] 3 O def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 4 N def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 5 Cu def2-qzvpp-ri-jk [ 19s 14p 12d 10f 7g 3h 1i | 16s 13p 11d 9f 5g 3h 1i ] 6 O def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 7 Cu def2-qzvpp-ri-jk [ 19s 14p 12d 10f 7g 3h 1i | 16s 13p 11d 9f 5g 3h 1i ] 8 O def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 9 N def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 10 N def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 11 N def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 12 N def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 13 N def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 14 N def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 15 O def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 16 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 17 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 18 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 19 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 20 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 21 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 22 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 23 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 24 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 25 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 26 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 27 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 28 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 29 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 30 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 31 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 32 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 33 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 34 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 35 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 36 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 37 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 38 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 39 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 40 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 41 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 42 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 43 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 44 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] Total number of basis functions: 2586 Generating initial guess for the SCF calculation... CPU time [min]: 0.009 Wall time [min]: 0.025 Character table for point group C1: E A 1 Number of basis functions per irrep: A 681 Density functional: PBE exchange-correlation functional (PBE) Constructing integration grid for DFT... Angular integration grid: adaptive 590-point Lebedev quadrature Radial integration grid: Log3 quadrature Total number of grid points: 187420 CPU time [min]: 0.210 Wall time [min]: 0.052 Calculation of overlap integrals... CPU time [min]: 0.212 Wall time [min]: 0.052 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.107685E-02 CPU time [min]: 0.222 Wall time [min]: 0.053 Calculation of kinetic energy integrals... CPU time [min]: 0.222 Wall time [min]: 0.053 Calculation of nuclear attraction integrals... CPU time [min]: 0.224 Wall time [min]: 0.054 Calculation of prescreening integrals... CPU time [min]: 0.673 Wall time [min]: 0.120 Calculation of two-center Coulomb integrals... 1% done. 12% done. 23% done. 35% done. 46% done. 57% done. 68% done. 79% done. 90% done. 100% done. CPU time [min]: 0.680 Wall time [min]: 0.121 Cholesky decomposition of the two-center matrix... Reciprocal of the condition number: 0.768502E-06 Warning! Ill-conditioned two-center integral matrix. This may result in convergence problems. CPU time [min]: 0.718 Wall time [min]: 0.126 ************************ 2019-09-28 08:56:33 ************************* Executing scf... Allocation of 9.8 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.016 Wall time [min]: 0.004 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 0.298 Wall time [min]: 0.175 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 0.477 Wall time [min]: 0.198 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -306.322458204646 CPU time [min]: 0.790 Wall time [min]: 0.265 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 1 IS -5665.1400262619681598 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.823 Wall time [min]: 0.269 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1.150 Wall time [min]: 0.446 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1.327 Wall time [min]: 0.468 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -306.950410152532 CPU time [min]: 1.639 Wall time [min]: 0.536 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 2 IS -5668.0575408688791867 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 1.677 Wall time [min]: 0.540 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 2.002 Wall time [min]: 0.716 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 2.185 Wall time [min]: 0.739 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -307.708459702850 CPU time [min]: 2.498 Wall time [min]: 0.806 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 3 IS -5670.0060343731574903 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 2.535 Wall time [min]: 0.811 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 2.854 Wall time [min]: 0.984 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 3.033 Wall time [min]: 1.006 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -310.562948548434 CPU time [min]: 3.346 Wall time [min]: 1.073 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 4 IS -5672.9336703225171732 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 3.369 Wall time [min]: 1.076 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 3.690 Wall time [min]: 1.249 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 3.869 Wall time [min]: 1.272 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -311.526487914359 CPU time [min]: 4.178 Wall time [min]: 1.339 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 5 IS -5665.9070994540252286 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 4.203 Wall time [min]: 1.342 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 4.523 Wall time [min]: 1.514 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 4.704 Wall time [min]: 1.537 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -322.513287385477 CPU time [min]: 5.019 Wall time [min]: 1.604 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 6 IS -5662.0663414085038312 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 5.044 Wall time [min]: 1.607 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 5.367 Wall time [min]: 1.783 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 5.547 Wall time [min]: 1.805 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -321.530297109683 CPU time [min]: 5.858 Wall time [min]: 1.872 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 7 IS -5611.6328771761809548 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 5.883 Wall time [min]: 1.875 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 6.204 Wall time [min]: 2.049 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 6.382 Wall time [min]: 2.071 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -322.950305690592 CPU time [min]: 6.695 Wall time [min]: 2.138 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 8 IS -5680.6955469670901948 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 6.720 Wall time [min]: 2.141 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 7.042 Wall time [min]: 2.317 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 7.230 Wall time [min]: 2.340 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -321.807432975497 CPU time [min]: 7.543 Wall time [min]: 2.408 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 9 IS -5677.5230014104336078 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 7.566 Wall time [min]: 2.411 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 7.884 Wall time [min]: 2.586 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 8.068 Wall time [min]: 2.609 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -321.193232421981 CPU time [min]: 8.379 Wall time [min]: 2.676 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 10 IS -5687.0286820831988734 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 8.404 Wall time [min]: 2.679 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 8.730 Wall time [min]: 2.855 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 8.909 Wall time [min]: 2.877 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -321.508502302972 CPU time [min]: 9.219 Wall time [min]: 2.944 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 11 IS -5675.7664582696497746 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 9.244 Wall time [min]: 2.947 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 9.564 Wall time [min]: 3.121 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 9.743 Wall time [min]: 3.143 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -321.562075381126 CPU time [min]: 10.052 Wall time [min]: 3.210 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 12 IS -5679.5769492785975672 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 10.077 Wall time [min]: 3.213 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 10.397 Wall time [min]: 3.387 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 10.576 Wall time [min]: 3.409 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -321.978031515430 CPU time [min]: 10.889 Wall time [min]: 3.476 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 13 IS -5676.8678436087802766 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 10.914 Wall time [min]: 3.479 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 11.237 Wall time [min]: 3.651 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 11.419 Wall time [min]: 3.674 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -321.790252851985 CPU time [min]: 11.732 Wall time [min]: 3.741 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 14 IS -5686.6335988346027079 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 11.757 Wall time [min]: 3.744 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 12.076 Wall time [min]: 3.918 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 12.255 Wall time [min]: 3.940 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.501808595802 CPU time [min]: 12.566 Wall time [min]: 4.007 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 15 IS -5686.3812818659971526 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 12.591 Wall time [min]: 4.010 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 12.911 Wall time [min]: 4.182 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 13.093 Wall time [min]: 4.205 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -321.041504258335 CPU time [min]: 13.408 Wall time [min]: 4.272 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 16 IS -5688.6850674858269485 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 13.431 Wall time [min]: 4.275 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 13.754 Wall time [min]: 4.450 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 13.935 Wall time [min]: 4.473 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.505615242262 CPU time [min]: 14.251 Wall time [min]: 4.540 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 17 IS -5688.5873724355024024 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 14.276 Wall time [min]: 4.543 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 14.597 Wall time [min]: 4.717 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 14.776 Wall time [min]: 4.740 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.870863889596 CPU time [min]: 15.091 Wall time [min]: 4.807 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 18 IS -5689.1473804019506133 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 15.114 Wall time [min]: 4.810 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 15.435 Wall time [min]: 4.983 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 15.616 Wall time [min]: 5.005 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.688856410012 CPU time [min]: 15.929 Wall time [min]: 5.072 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 19 IS -5689.0742882412851031 [AU] ====================================================================== ITERATION STEP 20 CPU time [min]: 15.954 Wall time [min]: 5.076 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 16.274 Wall time [min]: 5.249 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 16.456 Wall time [min]: 5.272 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.728165326869 CPU time [min]: 16.764 Wall time [min]: 5.339 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 20 IS -5689.2182597726923632 [AU] ====================================================================== ITERATION STEP 21 CPU time [min]: 16.789 Wall time [min]: 5.342 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 17.114 Wall time [min]: 5.516 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 17.293 Wall time [min]: 5.538 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.774523361532 CPU time [min]: 17.605 Wall time [min]: 5.605 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 21 IS -5689.2169515159703224 [AU] ====================================================================== ITERATION STEP 22 CPU time [min]: 17.630 Wall time [min]: 5.608 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 17.949 Wall time [min]: 5.784 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 18.130 Wall time [min]: 5.807 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.785357500538 CPU time [min]: 18.448 Wall time [min]: 5.874 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 22 IS -5689.2178100567289221 [AU] ====================================================================== ITERATION STEP 23 CPU time [min]: 18.472 Wall time [min]: 5.877 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 18.794 Wall time [min]: 6.050 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 18.975 Wall time [min]: 6.073 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.789638475038 CPU time [min]: 19.288 Wall time [min]: 6.140 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 23 IS -5689.2224372721675536 [AU] ====================================================================== ITERATION STEP 24 CPU time [min]: 19.312 Wall time [min]: 6.143 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 19.635 Wall time [min]: 6.317 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 19.814 Wall time [min]: 6.339 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.781800723037 CPU time [min]: 20.127 Wall time [min]: 6.406 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 24 IS -5689.2280888756004060 [AU] ====================================================================== ITERATION STEP 25 CPU time [min]: 20.150 Wall time [min]: 6.409 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 20.471 Wall time [min]: 6.582 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 20.649 Wall time [min]: 6.604 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.780996358256 CPU time [min]: 20.991 Wall time [min]: 6.675 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 25 IS -5689.2283136032747279 [AU] ====================================================================== ITERATION STEP 26 CPU time [min]: 21.016 Wall time [min]: 6.678 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 21.339 Wall time [min]: 6.851 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 21.522 Wall time [min]: 6.873 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.789499206579 CPU time [min]: 21.833 Wall time [min]: 6.940 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 26 IS -5689.2284244062593643 [AU] ====================================================================== ITERATION STEP 27 CPU time [min]: 21.858 Wall time [min]: 6.943 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 22.177 Wall time [min]: 7.116 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 22.356 Wall time [min]: 7.138 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.783749781303 CPU time [min]: 22.666 Wall time [min]: 7.205 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 27 IS -5689.2285293780005304 [AU] ====================================================================== ITERATION STEP 28 CPU time [min]: 22.691 Wall time [min]: 7.208 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 23.012 Wall time [min]: 7.383 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 23.195 Wall time [min]: 7.406 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.792268725718 CPU time [min]: 23.509 Wall time [min]: 7.474 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 28 IS -5689.2286402767622349 [AU] ====================================================================== ITERATION STEP 29 CPU time [min]: 23.534 Wall time [min]: 7.477 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 23.853 Wall time [min]: 7.650 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 24.032 Wall time [min]: 7.672 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.788491437119 CPU time [min]: 24.342 Wall time [min]: 7.739 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 29 IS -5689.2287297599996236 [AU] ====================================================================== ITERATION STEP 30 CPU time [min]: 24.365 Wall time [min]: 7.742 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 24.687 Wall time [min]: 7.915 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 24.866 Wall time [min]: 7.938 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.792565955722 CPU time [min]: 25.179 Wall time [min]: 8.005 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 30 IS -5689.2288537713038750 [AU] ====================================================================== ITERATION STEP 31 CPU time [min]: 25.202 Wall time [min]: 8.008 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 25.524 Wall time [min]: 8.182 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 25.704 Wall time [min]: 8.204 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.793976183259 CPU time [min]: 26.017 Wall time [min]: 8.271 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 31 IS -5689.2288909778490051 [AU] ====================================================================== ITERATION STEP 32 CPU time [min]: 26.042 Wall time [min]: 8.274 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 26.361 Wall time [min]: 8.447 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 26.540 Wall time [min]: 8.469 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.796155317257 CPU time [min]: 26.861 Wall time [min]: 8.537 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 32 IS -5689.2289630508512346 [AU] ====================================================================== ITERATION STEP 33 CPU time [min]: 26.884 Wall time [min]: 8.540 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 27.206 Wall time [min]: 8.713 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 27.385 Wall time [min]: 8.735 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.793724518821 CPU time [min]: 27.701 Wall time [min]: 8.802 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 33 IS -5689.2287197017867584 [AU] ====================================================================== ITERATION STEP 34 CPU time [min]: 27.726 Wall time [min]: 8.805 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 28.047 Wall time [min]: 8.978 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 28.224 Wall time [min]: 9.001 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.798762213946 CPU time [min]: 28.537 Wall time [min]: 9.068 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 34 IS -5689.2290033488907284 [AU] ====================================================================== ITERATION STEP 35 CPU time [min]: 28.562 Wall time [min]: 9.071 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 28.881 Wall time [min]: 9.243 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 29.064 Wall time [min]: 9.266 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.798541135479 CPU time [min]: 29.379 Wall time [min]: 9.334 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 35 IS -5689.2289997754696742 [AU] ====================================================================== ITERATION STEP 36 CPU time [min]: 29.404 Wall time [min]: 9.337 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 29.725 Wall time [min]: 9.510 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 29.904 Wall time [min]: 9.532 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.799985709131 CPU time [min]: 30.215 Wall time [min]: 9.599 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 36 IS -5689.2290094586960549 [AU] ====================================================================== ITERATION STEP 37 CPU time [min]: 30.238 Wall time [min]: 9.602 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 30.560 Wall time [min]: 9.777 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 30.741 Wall time [min]: 9.799 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.799901856800 CPU time [min]: 31.056 Wall time [min]: 9.867 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 37 IS -5689.2290195785762990 [AU] ====================================================================== ITERATION STEP 38 CPU time [min]: 31.081 Wall time [min]: 9.870 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 31.401 Wall time [min]: 10.042 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 31.578 Wall time [min]: 10.065 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.800536148805 CPU time [min]: 31.892 Wall time [min]: 10.132 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 38 IS -5689.2290200747875133 [AU] ====================================================================== ITERATION STEP 39 CPU time [min]: 31.915 Wall time [min]: 10.135 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 32.236 Wall time [min]: 10.307 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 32.412 Wall time [min]: 10.330 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.799871817566 CPU time [min]: 32.725 Wall time [min]: 10.397 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 39 IS -5689.2290204985110904 [AU] ====================================================================== ITERATION STEP 40 CPU time [min]: 32.750 Wall time [min]: 10.400 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 33.073 Wall time [min]: 10.575 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 33.254 Wall time [min]: 10.598 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.800527655007 CPU time [min]: 33.563 Wall time [min]: 10.665 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 40 IS -5689.2290209114826212 [AU] ====================================================================== ITERATION STEP 41 CPU time [min]: 33.588 Wall time [min]: 10.668 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 33.910 Wall time [min]: 10.841 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 34.104 Wall time [min]: 10.865 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.799921546040 CPU time [min]: 34.413 Wall time [min]: 10.932 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 41 IS -5689.2290208485756011 [AU] ====================================================================== ITERATION STEP 42 CPU time [min]: 34.438 Wall time [min]: 10.935 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 34.763 Wall time [min]: 11.108 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 34.944 Wall time [min]: 11.131 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.800217465391 CPU time [min]: 35.258 Wall time [min]: 11.198 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 42 IS -5689.2290211589788669 [AU] ====================================================================== ITERATION STEP 43 CPU time [min]: 35.283 Wall time [min]: 11.201 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 35.609 Wall time [min]: 11.376 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 35.792 Wall time [min]: 11.398 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.800348755264 CPU time [min]: 36.102 Wall time [min]: 11.465 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 43 IS -5689.2290210785013187 [AU] ====================================================================== ITERATION STEP 44 CPU time [min]: 36.127 Wall time [min]: 11.468 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 36.448 Wall time [min]: 11.642 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 36.631 Wall time [min]: 11.665 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.800243535632 CPU time [min]: 36.945 Wall time [min]: 11.732 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 44 IS -5689.2290211647259639 [AU] ====================================================================== ITERATION STEP 45 CPU time [min]: 36.970 Wall time [min]: 11.735 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 37.294 Wall time [min]: 11.909 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 37.473 Wall time [min]: 11.931 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.800218227576 CPU time [min]: 37.792 Wall time [min]: 11.999 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 45 IS -5689.2290211941963207 [AU] ====================================================================== ITERATION STEP 46 CPU time [min]: 37.817 Wall time [min]: 12.002 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 38.142 Wall time [min]: 12.175 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 38.323 Wall time [min]: 12.198 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.800227136582 CPU time [min]: 38.637 Wall time [min]: 12.265 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 46 IS -5689.2290212031175543 [AU] ====================================================================== ITERATION STEP 47 CPU time [min]: 38.662 Wall time [min]: 12.268 Constructing alpha Fock-matrix... First step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 38.987 Wall time [min]: 12.441 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 39.168 Wall time [min]: 12.464 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -320.800204660755 CPU time [min]: 39.480 Wall time [min]: 12.531 ALPHA OCC: 102 BETA OCC: 99 ***KOHN-SHAM ENERGY IN STEP 47 IS -5689.2290212033694843 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A FINAL ALPHA OCC: 102 FINAL BETA OCC: 99 ***FINAL KOHN-SHAM ENERGY: -5689.2290212033694843 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2019-09-28 09:09:14 ************************* Normal termination of mrcc. **********************************************************************