********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Reka A. Horvath 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: August 28, 2023 ************************ 2024-11-11 16:21:08 ************************* Executing minp... Reading input from MINP... Input file: mem=120GB calc=SCS-CC2 basis=cc-pvtz nsing=6 ntrip=5 #itol=10 #scftol=8 #cctol=5 #scfdtol=9 #cialg=direct #ccprog=cis verbosity=2 charge=0 mult=1 geom=xyz 142 Generated by Multiwfn C -1.11382300 0.37992900 -1.26421500 C -1.22291200 1.75910200 -1.46728600 C -0.08173500 2.56264400 -1.48219100 C 1.18347800 1.98244200 -1.36790900 C 1.31633200 0.59410800 -1.26124900 C 0.16680200 -0.25174200 -1.17270100 N -2.25988500 -0.43116300 -1.17575900 N 2.58622000 -0.00689600 -1.21014100 C -3.63995000 -0.09373200 -1.14908700 C -2.17296400 -1.82380900 -1.20891000 C 3.88158600 0.54648200 -1.38165300 C 2.74931500 -1.34054600 -0.83256400 C 4.31976100 1.77331000 -1.88190400 C 5.69404800 2.02052400 -1.95362700 C 6.66347900 1.08371000 -1.55624600 C 6.20626300 -0.16076700 -1.10101700 C 4.84311800 -0.43673000 -1.02271700 C 4.11367600 -1.63929300 -0.67000500 C 4.48408300 -2.91884600 -0.25976500 C 3.50261200 -3.89646200 -0.02005300 C 2.15475600 -3.55363500 -0.23480300 C 1.72542100 -2.28118600 -0.66233000 C -0.99973600 -2.58264400 -1.14978200 C -1.18365700 -3.98128200 -1.24382600 C -2.43977600 -4.59547700 -1.35356100 C -3.58544500 -3.77321000 -1.35735600 C -3.46076600 -2.39100600 -1.28315500 C -4.39941500 -1.28749500 -1.24222800 C -5.79622000 -1.25628700 -1.23838600 C -6.48132400 -0.04407800 -1.12332700 C -5.70506400 1.12492000 -0.98884700 C -4.31112000 1.12415800 -0.99366300 C 3.85785900 -5.31852900 0.45988100 C 5.37581900 -5.51748300 0.63448600 C 3.18145200 -5.58676500 1.82544300 C -2.61305100 -6.12363200 -1.46286300 C -1.26745900 -6.87373100 -1.44652300 C -3.45896200 -6.63507600 -0.27228500 C -3.33448600 -6.46828900 -2.78783000 C -8.01782200 0.05336400 -1.12207400 C -8.69009900 -1.32387000 -1.27788200 C -8.49821000 0.67374800 0.21155700 C -8.47856000 0.94821900 -2.29732000 C 8.17594800 1.36769100 -1.62460600 C 8.48510700 2.78336800 -2.14772100 C 8.78834600 1.23515100 -0.20987200 C 8.85279700 0.34817200 -2.57145800 B 0.30312300 -1.77655200 -0.98486700 C -0.21598400 4.02450100 -1.76121100 C 0.39669300 4.47288900 -2.92281800 C 0.18633300 5.76967600 -3.43448400 C -0.69658300 6.60681200 -2.80000300 C -1.33329500 6.21350100 -1.59293700 C -1.04036900 4.93163900 -0.99858200 C -2.26127000 7.09378000 -0.97724600 C -2.87054100 6.75363100 0.20472800 C -2.50385800 5.55682600 0.85240800 C -1.58851200 4.66383700 0.31086600 C -3.66828300 -0.87443500 4.76397500 C -3.51168300 0.16464400 3.84464500 C 1.85769800 1.98779400 3.14178800 C 1.43266300 0.92929500 4.02115400 C -1.27227300 -0.92104900 5.22210200 C -2.56368400 -1.40698400 5.44204600 C 0.66393600 2.50138800 2.45614000 C -0.35957700 1.72273000 2.96983500 N 0.04061900 0.79197900 3.88444500 C 0.23902600 3.46035700 1.52952000 C -1.14041100 3.55160600 1.20580700 C -2.11969800 2.71334400 1.80078900 C -1.72255900 1.74147500 2.72767500 C -1.11574900 0.11394500 4.30649000 C -2.23751000 0.67839000 3.60093200 C 3.21289500 2.31588800 3.09267300 C 4.11788200 1.61773800 3.89447400 C 3.68244300 0.59292100 4.74495600 C 2.33426800 0.23375400 4.81939700 C 3.35741100 -6.35731300 -0.57192700 H -2.17668800 2.22257300 -1.65650600 H 2.04384500 2.63014200 -1.31460400 H 3.64029300 2.52569100 -2.25637500 H 6.00341100 2.98276900 -2.34537400 H 6.91447600 -0.93385600 -0.81510200 H 5.53535800 -3.14834200 -0.12383600 H 1.39613500 -4.30603300 -0.04664400 H -0.29729300 -4.60257300 -1.24763800 H -4.57497100 -4.21764700 -1.42392400 H -6.33668400 -2.19340100 -1.31636600 H -6.20184400 2.08355100 -0.86977300 H -3.79617900 2.06127000 -0.84230900 H 5.57689500 -6.53872700 0.97747700 H 5.91786900 -5.37403600 -0.30737200 H 5.79472600 -4.83121800 1.37946200 H 3.42014900 -6.59762800 2.17909400 H 2.09138300 -5.50392900 1.76396300 H 3.52751000 -4.87131100 2.58019400 H -1.44589400 -7.95186300 -1.52954700 H -0.62552500 -6.57985200 -2.28466500 H -0.71587000 -6.70224500 -0.51493900 H -3.59704500 -7.72142200 -0.33913300 H -4.45269900 -6.17529200 -0.24937400 H -2.96689000 -6.41231600 0.68135400 H -2.75155300 -6.12671100 -3.65075300 H -3.47311400 -7.55287100 -2.87810600 H -4.32320800 -6.00107200 -2.84800100 H -9.77953200 -1.20528900 -1.27855500 H -8.41014700 -1.80959000 -2.21963400 H -8.43260700 -1.99926700 -0.45394800 H -9.59218200 0.75484800 0.22382500 H -8.08920400 1.67787300 0.36557400 H -8.19364500 0.05457200 1.06314800 H -8.16160000 0.52639500 -3.25788900 H -9.57222600 1.03406400 -2.30711700 H -8.06580300 1.95998000 -2.22554000 H 9.56951400 2.94029300 -2.16866900 H 8.11117200 2.93311100 -3.16699900 H 8.05151600 3.55909500 -1.50625200 H 9.86852900 1.42462600 -0.24041200 H 8.63742800 0.23373300 0.20688500 H 8.33603100 1.95542300 0.48144600 H 8.44313300 0.42367200 -3.58515300 H 9.93265800 0.53416000 -2.62554900 H 8.70967700 -0.68254000 -2.23033700 H 1.00476700 3.77270700 -3.48848200 H 0.68109500 6.07526000 -4.35222600 H -0.92544900 7.58784300 -3.20925800 H -2.47550300 8.04301700 -1.46222900 H -3.58725300 7.42277600 0.67294100 H -2.89915700 5.35108900 1.84301400 H -4.65887100 -1.27722100 4.95462900 H -4.37274000 0.56779400 3.31866400 H -0.42136500 -1.34102000 5.74889200 H -2.70977400 -2.21587100 6.15254300 H 0.93164500 4.15272200 1.06109800 H -3.15938300 2.83829800 1.51361600 H 3.56029100 3.10658700 2.43336200 H 5.17356900 1.87030400 3.85662000 H 4.40500700 0.06278200 5.35919400 H 2.00518600 -0.56333500 5.47838100 H 3.82590700 -6.19516600 -1.54943600 H 3.60259900 -7.37435100 -0.24134700 H 2.27235200 -6.30582900 -0.71004000 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 agrid_pssp=ld0006-ld0194 agrid_pssp_sm=ld0006-ld0074 basis=cc-pvtz basis_sm=none basopt=off bfbasis=none bfgsmem=10 bfgstol=1.0d-3 boysalg=jacobi bpcompo=0.95 bpcompv=0.98 bpdfo=0.95 bpocc=0.95 bppdo=0.95 bppdv=0.98 bpedo=0.95 bpedv=0.98 calc=cc2 ccmaxit=50 ccprog=cis ccsdalg=disk ccsdmkl=seq ccsdrest=off ccsdthreads=2 cctol=6 charge=0 cialg=disk ciguess=off cmpgrp=auto comprest=off coord_sys=ric core=frozen corembed=off csapprox=off cvs=off dboc=off delocsomofact= dendec=cholesky dens=0 denscorr=0 dfalg=lineq dfbasis_cab=none dfbasis_cor=auto dfbasis_scf=auto dfbasis_scf_sm=auto dfintran=drpa dft=off dhexc=adc(2) diag=david docc= domrad=10.d0 drpaalg=fit dual=off dual_df=off ecp=auto edisp=off edisp_embed=off embed=off epairestfact=off epairscale=1.d0 etemp=300 epert=none eps= espcharge=off excrad=0.d0 excrad_fin=0.000000000D+00 fitting=coulomb fmm=off fmmord=8 fnonorb= freq=off gamma=1.d0 gauss=spher geom=xyz gopt=off ghost=none gtol=7 grdens=off grid=auto grid_sm=auto gridbatch_cos=2000 grtol=10 guido_ct=off hamilton=dc iface=none intalg=auto ip_ea=off itol=10 laptol=1.d-2 lccoporder=trffirst lcorthr=normal lccrest=off ldfgrad_tol=8 lmp2dens=on lnoepso=0.d0 lnoepsv=0.0d0 localcc=off localcorrsymm=off locintrf=disk mact= maxact=off maxdim=200 maxex=0 maxmicroit=100 mcscfiguess=hf mem=120gb mmprog= molden=on mpitasks=1 mulmet=0 mult=1 nab=off nacto=0 nactv=0 naf_amp=3.16d-3 naf_cor=0.d0 naf_f12=off naf_scf=off nafalg=albe nafdens=off naftyp= nchol=auto ndeps=1e-3 nstate=0 nsing=6 nto=off ntrip=5 num_grad=off occ= occri=off oniom=off oniom_eechg=off oniom_pcm=off oniom_qcorr=off optalg= optmaxit=50 optetol=1e-6 optex=10 optgtol=1e-4 optstol=1e-3 orblocc=off orbloce=off orbloco=off orblocv=off orblocguess=cholesky osveps=1e-3 ovirt=off ovltol=1e-7 ovosnorb=80.0 pao_subsys_tol=1e-3 pcm=off popul=off pressure=100000 pssp=off ptfreq=0.0 ptthreads=2 qmreg= qmmm=off qro=off qscf=off redcost_exc=off redcost_tddft=off refdet=none rest=0 rgrid=log3 rism=off rohfcore=semicanonical rohftype=semicanonical scfalg=auto scf_conv=auto scfdamp=0.0d0 scfdamp_mode=off scfdamp_end=50 scfdamp_dampstep=0.d0 scfdamp_dtol=0.0d0 scfdamp_maxfact=0.0d0 scfdamp_minfact=0.0d0 scfdiis=on scfdiis_dtol=0.0d0 scfdiis_end=50 scfdiis_start=2 scfdiis_step=1 scfdiis_watch=off scfdiis_wrange=10 scfdiis_wlimit=5 scfdiis_delmax=2 scfdtol=7 scfext=10 scfguessdens= scfiguess=sad scfloc=off scflshift=0.20 scflshift_end=8 scflshift_dtol=0.0 scflshift_gaptol=0.20 scfmaxit=50 scftype= scftol=6 scspe=1.d0 scsph=1.d0 scsps=1.2d0 scsps_t=1.2d0 scspt=0.33333333333333 scspt_t=0.33333333333333 scspv=1.d0 spairtol=1e-4 sqmprog= subminp=top symm= talg=occ temp=298.15 test=off theodore=off tlmo=0.999 tpao=0.94 tprint=off uncontract=off unit=angs usedisk=2 verbosity=2 wpairtol=0.100000000E-05 ************************ 2024-11-11 16:21:10 ************************* Executing integ... Allocation of 120.0 Gbytes of memory... Number of atoms: 142 Charge: 0 Number of electrons: 534 Number of core electrons: 156 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 C -2.10482042 0.71796176 -2.38902011 12.000000 6 2 C -2.31096876 3.32422101 -2.77276869 12.000000 6 3 C -0.15445676 4.84269532 -2.80093506 12.000000 6 4 C 2.23644930 3.74627244 -2.58497337 12.000000 6 5 C 2.48750697 1.12270141 -2.38341519 12.000000 6 6 C 0.31521010 -0.47572343 -2.21608372 12.000000 6 7 N -4.27056373 -0.81477999 -2.22186250 14.003074 7 8 N 4.88724750 -0.01303155 -2.28683506 14.003074 7 9 C -6.87850861 -0.17712781 -2.17145972 12.000000 6 10 C -4.10630684 -3.44649952 -2.28450881 12.000000 6 11 C 7.33513447 1.03270131 -2.61094577 12.000000 6 12 C 5.19545238 -2.53326480 -1.57331794 12.000000 6 13 C 8.16316522 3.35107024 -3.55628315 12.000000 6 14 C 10.76019127 3.81823699 -3.69181998 12.000000 6 15 C 12.59215035 2.04791510 -2.94087872 12.000000 6 16 C 11.72813733 -0.30380560 -2.08062059 12.000000 6 17 C 9.15216661 -0.82530009 -1.93265503 12.000000 6 18 C 7.77372101 -3.09781481 -1.26612595 12.000000 6 19 C 8.47368879 -5.51581954 -0.49088471 12.000000 6 20 C 6.61897740 -7.36324604 -0.03789468 12.000000 6 21 C 4.07189871 -6.71539690 -0.44371336 12.000000 6 22 C 3.26057314 -4.31081678 -1.25162230 12.000000 6 23 C -1.88922724 -4.88048984 -2.17277308 12.000000 6 24 C -2.23678756 -7.52353261 -2.35049049 12.000000 6 25 C -4.61050845 -8.68419295 -2.55785958 12.000000 6 26 C -6.77550909 -7.13033351 -2.56503109 12.000000 6 27 C -6.53989992 -4.51834650 -2.42481153 12.000000 6 28 C -8.31368946 -2.43301294 -2.34747071 12.000000 6 29 C -10.95326836 -2.37403836 -2.34021038 12.000000 6 30 C -12.24792729 -0.08329535 -2.12278038 12.000000 6 31 C -10.78100849 2.12579071 -1.86865001 12.000000 6 32 C -8.14683609 2.12435074 -1.87775093 12.000000 6 33 C 7.29029694 -10.05056320 0.86904914 12.000000 6 34 C 10.15882561 -10.42653177 1.19900477 12.000000 6 35 C 6.01207296 -10.55745578 3.44958733 12.000000 6 36 C -4.93795074 -11.57198737 -2.76441043 12.000000 6 37 C -2.39515039 -12.98946905 -2.73353230 12.000000 6 38 C -6.53649086 -12.53847646 -0.51454408 12.000000 6 39 C -6.30126531 -12.22329471 -5.26823518 12.000000 6 40 C -15.15148770 0.10084334 -2.12041255 12.000000 6 41 C -16.42190711 -2.50175173 -2.41484700 12.000000 6 42 C -16.05928946 1.27319920 0.39978479 12.000000 6 43 C -16.02215634 1.79187422 -4.34130562 12.000000 6 44 C 15.45030254 2.58456141 -3.07006040 12.000000 6 45 C 16.03452838 5.25980323 -4.05860448 12.000000 6 46 C 16.60756704 2.33409711 -0.39660060 12.000000 6 47 C 16.72936177 0.65794972 -4.85935136 12.000000 6 48 B 0.57281945 -3.35719673 -1.86112890 11.009305 5 49 C -0.40815061 7.60520468 -3.32820644 12.000000 6 50 C 0.74964113 8.45253520 -5.52332553 12.000000 6 51 C 0.35211834 10.90310747 -6.49023414 12.000000 6 52 C -1.31635109 12.48506524 -5.29123882 12.000000 6 53 C -2.51956239 11.74181517 -3.01021467 12.000000 6 54 C -1.96601248 9.31944706 -1.88704649 12.000000 6 55 C -4.27318100 13.40530139 -1.84672730 12.000000 6 56 C -5.42453632 12.76251294 0.38687985 12.000000 6 57 C -4.73160588 10.50087927 1.61081767 12.000000 6 58 C -3.00185263 8.81337462 0.58745160 12.000000 6 59 C -6.93205022 -1.65244266 9.00260802 12.000000 6 60 C -6.63611911 0.31113207 7.26532610 12.000000 6 61 C 3.51054044 3.75638625 5.93711886 12.000000 6 62 C 2.70734070 1.75611304 7.59887977 12.000000 6 63 C -2.40424753 -1.74053036 9.86834258 12.000000 6 64 C -4.84466063 -2.65881442 10.28397650 12.000000 6 65 C 1.25465720 4.72693825 4.64143193 12.000000 6 66 C -0.67950205 3.25548789 5.61217479 12.000000 6 67 N 0.07675879 1.49662341 7.34053720 14.003074 7 68 C 0.45169368 6.53912703 2.89037390 12.000000 6 69 C -2.15506446 6.71156265 2.27864499 12.000000 6 70 C -4.00564869 5.12747704 3.40299802 12.000000 6 71 C -3.25516474 3.29091080 5.15455871 12.000000 6 72 C -2.10846003 0.21532484 8.13808666 12.000000 6 73 C -4.22828110 1.28197131 6.80477528 12.000000 6 74 C 6.07149162 4.37639406 5.84430497 12.000000 6 75 C 7.78166920 3.05708176 7.35948926 12.000000 6 76 C 6.95880874 1.12045830 8.96666732 12.000000 6 77 C 4.41112722 0.44173104 9.10734042 12.000000 6 78 C 6.34458728 -12.01358046 -1.08078539 12.000000 6 79 H -4.11334418 4.20005426 -3.13034267 1.007825 1 80 H 3.86230729 4.97024805 -2.48424152 1.007825 1 81 H 6.87915679 4.77286427 -4.26393079 1.007825 1 82 H 11.34480261 5.63661651 -4.43211452 1.007825 1 83 H 13.06646594 -1.76473208 -1.54031954 1.007825 1 84 H 10.46031063 -5.94950413 -0.23401612 1.007825 1 85 H 2.63831278 -8.13722306 -0.08814439 1.007825 1 86 H -0.56180235 -8.69760244 -2.35769412 1.007825 1 87 H -8.64544222 -7.97019772 -2.69082638 1.007825 1 88 H -11.97459730 -4.14492717 -2.48757122 1.007825 1 89 H -11.71978663 3.93734076 -1.64363276 1.007825 1 90 H -7.17373863 3.89523577 -1.59173332 1.007825 1 91 H 10.53880418 -12.35640324 1.84716382 1.007825 1 92 H 11.18315166 -10.15545623 -0.58084890 1.007825 1 93 H 10.95044511 -9.12967887 2.60680538 1.007825 1 94 H 6.46314492 -12.46771000 4.11789086 1.007825 1 95 H 3.95214109 -10.40091842 3.33340697 1.007825 1 96 H 6.66602780 -9.20544366 4.87586001 1.007825 1 97 H -2.73234367 -15.02684326 -2.89042493 1.007825 1 98 H -1.18207093 -12.43411823 -4.31739114 1.007825 1 99 H -1.35279824 -12.66540748 -0.97309368 1.007825 1 100 H -6.79742991 -14.59137288 -0.64086849 1.007825 1 101 H -8.41438163 -11.66961062 -0.47124856 1.007825 1 102 H -5.60660954 -12.11752107 1.28757245 1.007825 1 103 H -5.19968159 -11.57780584 -6.89892332 1.007825 1 104 H -6.56323426 -14.27285765 -5.43883210 1.007825 1 105 H -8.16967910 -11.34038254 -5.38194190 1.007825 1 106 H -18.48063712 -2.27766611 -2.41611879 1.007825 1 107 H -15.89287450 -3.41962950 -4.19450036 1.007825 1 108 H -15.93531775 -3.77806708 -0.85783740 1.007825 1 109 H -18.12659693 1.42645599 0.42296795 1.007825 1 110 H -15.28638013 3.17072044 0.69083474 1.007825 1 111 H -15.48374502 0.10312613 2.00905855 1.007825 1 112 H -15.42318875 0.99474238 -6.15651796 1.007825 1 113 H -18.08888555 1.95409776 -4.35981927 1.007825 1 114 H -15.24215865 3.70382541 -4.20566108 1.007825 1 115 H 18.08376061 5.55634850 -4.09819047 1.007825 1 116 H 15.32789364 5.54277649 -5.98476075 1.007825 1 117 H 15.21516013 6.72571480 -2.84640376 1.007825 1 118 H 18.64881707 2.69215297 -0.45431284 1.007825 1 119 H 16.32237335 0.44169136 0.39095599 1.007825 1 120 H 15.75281556 3.69521393 0.90980108 1.007825 1 121 H 15.95520901 0.80062405 -6.77495729 1.007825 1 122 H 18.77000332 1.00941611 -4.96156854 1.007825 1 123 H 16.45890417 -1.28981367 -4.21472610 1.007825 1 124 H 1.89873445 7.12938298 -6.59227557 1.007825 1 125 H 1.28708302 11.48057754 -8.22451518 1.007825 1 126 H -1.74884515 14.33894515 -6.06461869 1.007825 1 127 H -4.67802269 15.19909935 -2.76321234 1.007825 1 128 H -6.77892571 14.02701373 1.27167419 1.007825 1 129 H -5.47861272 10.11209268 3.48279171 1.007825 1 130 H -8.80399024 -2.41359789 9.36289186 1.007825 1 131 H -8.26328102 1.07297516 6.27136606 1.007825 1 132 H -0.79626445 -2.53416053 10.86383140 1.007825 1 133 H -5.12073072 -4.18738932 11.62662125 1.007825 1 134 H 1.76055390 7.84750726 2.00518461 1.007825 1 135 H -5.97036860 5.36360588 2.86031970 1.007825 1 136 H 6.72797492 5.87059861 4.59838774 1.007825 1 137 H 9.77662850 3.53436233 7.28795557 1.007825 1 138 H 8.32425681 0.11864079 10.12740891 1.007825 1 139 H 3.78925237 -1.06454887 10.35263970 1.007825 1 140 H 7.22991641 -11.70716704 -2.92800969 1.007825 1 141 H 6.80792545 -13.93550374 -0.45607973 1.007825 1 142 H 4.29412294 -11.91628980 -1.34178114 1.007825 1 This molecule is an asymmetric top. Rotational constants [cm-1]: 0.001022620908 0.000758206027 0.000591110757 Point group: C1 Computational point group: C1 Cartesian coordinates in standard orientation [bohr] 1 C -2.09294331 0.58234047 -2.42355548 2 C -2.31478460 3.18495998 -2.82293692 3 C -0.16759742 4.71643338 -2.85868575 4 C 2.22982805 3.63599299 -2.63460081 5 C 2.49681291 1.01525484 -2.41727336 6 C 0.33423246 -0.59543583 -2.24189700 7 N -4.24937263 -0.96263034 -2.24873924 8 N 4.90339807 -0.10514957 -2.31232810 9 C -6.86121051 -0.34069150 -2.20388164 10 C -4.06894989 -3.59361918 -2.29562139 11 C 7.34506076 0.95362714 -2.64100852 12 C 5.22653338 -2.61916051 -1.58362712 13 C 8.15954046 3.27136970 -3.59956179 14 C 10.75375074 3.75363657 -3.73613039 15 C 12.59599004 1.99907441 -2.97344273 16 C 11.74579334 -0.35274500 -2.09979299 17 C 9.17296205 -0.88913466 -1.95045861 18 C 7.80799445 -3.16605645 -1.27135109 19 C 8.52221514 -5.57507380 -0.48127198 20 C 6.67853749 -7.43111208 -0.01854788 21 C 4.12782522 -6.80131501 -0.42992333 22 C 3.30235425 -4.40659869 -1.25266450 23 C -1.84320548 -5.01329992 -2.17386954 24 C -2.17443935 -7.65943353 -2.33609716 25 C -4.54085685 -8.83583763 -2.53815364 26 C -6.71533177 -7.29535138 -2.55602112 27 C -6.49583010 -4.68118165 -2.43118116 28 C -8.28241756 -2.60633978 -2.36743610 29 C -10.92231273 -2.56350780 -2.36229962 30 C -12.23113645 -0.27949374 -2.15936779 31 C -10.77796064 1.94001608 -1.91739568 32 C -8.14382308 1.95467252 -1.92471855 33 C 7.36566730 -10.10882491 0.90481399 34 C 10.23621133 -10.46523137 1.23892660 35 C 6.08874604 -10.60819858 3.48746225 36 C -4.85045305 -11.72676200 -2.72774496 37 C -2.29903798 -13.12841823 -2.68672867 38 C -6.44463423 -12.68964467 -0.47324422 39 C -6.20797810 -12.40128569 -5.22856678 40 C -15.13577153 -0.11314979 -2.16004547 41 C -16.39001211 -2.72518905 -2.43984847 42 C -16.05252368 1.06857622 0.35252414 43 C -16.01521194 1.55928141 -4.39154133 44 C 15.45089128 2.55245707 -3.10389415 45 C 16.01941474 5.22530792 -4.10793968 46 C 16.60777524 2.32498690 -0.42821524 47 C 16.74299763 0.62312308 -4.88083501 48 B 0.60924044 -3.47311496 -1.86963734 49 C -0.43783904 7.47415277 -3.40254870 50 C 0.71629346 8.31550431 -5.60189048 51 C 0.30444820 10.75780317 -6.58362408 52 C -1.37453123 12.33659987 -5.39517994 53 C -2.57478097 11.59955708 -3.11058418 54 C -2.00719501 9.18734670 -1.97265677 55 C -4.33938233 13.25914616 -1.95818946 56 C -5.48835904 12.62259744 0.27842746 57 C -4.78245138 10.37256912 1.51626032 58 C -3.04166698 8.68964898 0.50411122 59 C -6.91362440 -1.74986795 8.97872472 60 C -6.62849959 0.20512408 7.22999392 61 C 3.49779832 3.70456897 5.88813440 62 C 2.70569286 1.70932081 7.56122309 63 C -2.38598116 -1.80504641 9.84800892 64 C -4.82101582 -2.73578917 10.26745791 65 C 1.23692889 4.65355358 4.58518288 66 C -0.68886536 3.17606787 5.56336098 67 N 0.07693382 1.43217674 7.30266161 68 C 0.42411727 6.45034582 2.82283851 69 C -2.18321462 6.60315698 2.20834405 70 C -4.02485409 5.01446553 3.34085563 71 C -3.26437205 3.19297794 5.10381239 72 C -2.10095765 0.14226725 8.10634981 73 C -4.22632962 1.18795341 6.76529437 74 C 6.05496770 4.33970405 5.79335467 75 C 7.77212328 3.03993065 7.31750741 76 C 6.96000615 1.10788497 8.93562245 77 C 4.41643205 0.41439837 9.07861868 78 C 6.43338381 -12.08915768 -1.03394537 79 H -4.12223879 4.04758547 -3.18692432 80 H 3.84808446 4.87049103 -2.54005856 81 H 6.86734618 4.68103358 -4.31651561 82 H 11.32773392 5.57113419 -4.48683419 83 H 13.09266503 -1.80220148 -1.54991353 84 H 10.51127449 -5.99503564 -0.22049419 85 H 2.70272635 -8.22976551 -0.06686702 86 H -0.49228734 -8.82323382 -2.33519258 87 H -8.57999438 -8.14739743 -2.67807488 88 H -11.93266761 -4.34146979 -2.49981109 89 H -11.72797968 3.74708169 -1.70378759 90 H -7.18179693 3.73315911 -1.64858517 91 H 10.62754807 -12.38885045 1.89880758 92 H 11.26011735 -10.19846396 -0.54181945 93 H 11.01887302 -9.15520499 2.63952040 94 H 6.55104036 -12.51164553 4.16741843 95 H 4.02797652 -10.46498716 3.36896932 96 H 6.73339466 -9.24374925 4.90610725 97 H -2.62363070 -15.16871802 -2.83172725 98 H -1.08826269 -12.57506375 -4.27304740 99 H -1.25993780 -12.78751454 -0.92754888 100 H -6.69290072 -14.74481690 -0.58753160 101 H -8.32784351 -11.83206677 -0.43637858 102 H -5.51862593 -12.25229255 1.32696089 103 H -5.10921553 -11.75875837 -6.86232498 104 H -6.45726353 -14.45339401 -5.38714639 105 H -8.08168546 -11.53053701 -5.34877774 106 H -18.45007503 -2.51374150 -2.44383584 107 H -15.85410549 -3.65036713 -4.21365534 108 H -15.89671453 -3.98922047 -0.87494877 109 H -18.12074725 1.20929028 0.37340679 110 H -15.29146132 2.97249694 0.63280212 111 H -15.47096068 -0.08836076 1.96911491 112 H -15.41008630 0.75506230 -6.20157772 113 H -18.08288268 1.70871761 -4.41240768 114 H -15.24703972 3.47675136 -4.26674704 115 H 18.06681909 5.53417121 -4.14791229 116 H 15.31242360 5.49249031 -6.03621912 117 H 15.19022201 6.69334709 -2.90502984 118 H 18.64683350 2.69520186 -0.48668499 119 H 16.33362411 0.43558241 0.37039117 120 H 15.74377533 3.68857808 0.86949339 121 H 15.96934190 0.74966040 -6.79777519 122 H 18.78151930 0.98648056 -4.98377012 123 H 16.48402270 -1.32239619 -4.22481822 124 H 1.87422887 6.99309229 -6.66217982 125 H 1.23708500 11.33067691 -8.32068067 126 H -1.81782819 14.18316394 -6.17986279 127 H -4.75455800 15.04494947 -2.88559900 128 H -6.85109684 13.88400695 1.15477535 129 H -5.52838750 9.99034276 3.39001147 130 H -8.78112033 -2.52033120 9.34227190 131 H -8.25959454 0.95105546 6.23042753 132 H -0.77387100 -2.58287222 10.84928025 133 H -5.08866579 -4.25802098 11.61898470 134 H 1.72556293 7.76144203 1.93076234 135 H -5.99059911 5.23531441 2.79546294 136 H 6.70316574 5.83047403 4.53901362 137 H 9.76417098 3.52900002 7.24447624 138 H 8.33074446 0.12137456 10.10321892 139 H 3.80291623 -1.08823800 10.33243687 140 H 7.31812675 -11.78830631 -2.88236437 141 H 6.90804647 -14.00445718 -0.39750863 142 H 4.38254718 -12.00599346 -1.29689235 Nuclear repulsion energy [au]: 12603.458759213661 Basis set information: Maximum angular momentum: g Maximum number of contracted Gaussians: 10 Maximum number of primitive Gaussians: 10 Spherical harmonic GTOs are used. Conventional basis set: 1 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 2 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 3 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 4 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 5 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 6 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 7 N cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 8 N cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 9 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 10 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 11 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 12 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 13 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 14 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 15 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 16 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 17 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 18 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 19 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 20 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 21 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 22 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 23 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 24 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 25 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 26 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 27 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 28 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 29 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 30 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 31 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 32 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 33 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 34 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 35 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 36 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 37 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 38 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 39 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 40 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 41 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 42 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 43 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 44 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 45 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 46 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 47 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 48 B cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 49 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 50 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 51 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 52 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 53 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 54 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 55 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 56 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 57 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 58 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 59 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 60 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 61 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 62 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 63 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 64 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 65 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 66 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 67 N cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 68 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 69 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 70 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 71 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 72 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 73 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 74 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 75 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 76 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 77 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 78 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 79 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 80 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 81 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 82 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 83 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 84 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 85 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 86 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 87 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 88 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 89 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 90 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 91 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 92 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 93 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 94 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 95 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 96 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 97 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 98 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 99 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 100 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 101 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 102 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 103 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 104 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 105 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 106 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 107 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 108 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 109 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 110 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 111 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 112 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 113 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 114 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 115 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 116 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 117 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 118 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 119 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 120 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 121 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 122 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 123 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 124 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 125 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 126 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 127 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 128 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 129 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 130 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 131 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 132 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 133 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 134 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 135 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 136 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 137 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 138 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 139 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 140 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 141 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 142 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] Total number of basis functions: 3236 Fitting basis set for the SCF calculation: 1 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 2 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 3 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 4 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 5 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 6 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 7 N cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 8 N cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 9 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 10 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 11 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 12 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 13 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 14 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 15 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 16 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 17 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 18 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 19 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 20 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 21 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 22 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 23 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 24 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 25 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 26 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 27 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 28 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 29 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 30 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 31 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 32 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 33 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 34 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 35 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 36 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 37 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 38 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 39 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 40 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 41 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 42 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 43 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 44 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 45 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 46 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 47 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 48 B cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 49 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 50 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 51 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 52 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 53 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 54 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 55 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 56 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 57 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 58 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 59 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 60 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 61 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 62 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 63 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 64 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 65 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 66 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 67 N cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 68 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 69 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 70 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 71 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 72 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 73 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 74 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 75 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 76 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 77 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 78 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 79 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 80 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 81 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 82 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 83 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 84 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 85 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 86 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 87 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 88 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 89 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 90 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 91 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 92 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 93 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 94 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 95 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 96 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 97 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 98 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 99 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 100 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 101 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 102 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 103 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 104 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 105 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 106 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 107 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 108 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 109 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 110 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 111 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 112 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 113 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 114 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 115 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 116 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 117 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 118 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 119 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 120 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 121 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 122 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 123 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 124 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 125 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 126 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 127 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 128 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 129 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 130 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 131 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 132 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 133 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 134 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 135 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 136 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 137 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 138 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 139 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 140 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 141 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 142 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] Total number of basis functions: 8082 Fitting basis set for the correlation calculation: 1 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 2 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 3 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 4 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 5 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 6 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 7 N cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 8 N cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 9 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 10 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 11 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 12 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 13 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 14 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 15 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 16 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 17 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 18 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 19 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 20 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 21 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 22 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 23 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 24 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 25 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 26 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 27 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 28 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 29 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 30 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 31 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 32 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 33 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 34 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 35 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 36 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 37 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 38 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 39 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 40 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 41 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 42 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 43 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 44 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 45 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 46 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 47 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 48 B cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 49 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 50 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 51 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 52 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 53 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 54 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 55 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 56 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 57 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 58 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 59 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 60 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 61 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 62 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 63 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 64 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 65 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 66 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 67 N cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 68 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 69 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 70 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 71 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 72 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 73 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 74 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 75 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 76 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 77 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 78 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 79 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 80 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 81 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 82 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 83 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 84 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 85 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 86 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 87 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 88 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 89 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 90 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 91 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 92 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 93 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 94 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 95 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 96 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 97 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 98 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 99 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 100 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 101 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 102 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 103 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 104 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 105 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 106 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 107 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 108 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 109 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 110 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 111 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 112 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 113 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 114 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 115 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 116 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 117 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 118 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 119 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 120 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 121 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 122 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 123 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 124 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 125 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 126 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 127 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 128 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 129 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 130 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 131 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 132 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 133 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 134 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 135 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 136 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 137 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 138 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 139 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 140 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 141 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 142 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] Total number of basis functions: 8238 Initializing the SAD routines for the initial guess... Checking the files required for the initial guess... Density files have not been found for the initial guess. Generating SCFDENSITIES.C.cc-pvtz.0 Generating SCFDENSITIES.N.cc-pvtz.0 Generating SCFDENSITIES.B.cc-pvtz.0 Generating SCFDENSITIES.H.cc-pvtz.0 CPU time [min]: 0.066 Wall time [min]: 0.411 Character table for point group C1: E A 1 Number of basis functions per irrep: A 3236 Calculation of overlap integrals... CPU time [min]: 0.107 Wall time [min]: 0.414 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.890450E-05 CPU time [min]: 1.300 Wall time [min]: 0.455 Calculation of kinetic energy integrals... CPU time [min]: 1.333 Wall time [min]: 0.456 Calculation of dipole moment integrals... CPU time [min]: 1.425 Wall time [min]: 0.459 Calculation of second moment integrals... CPU time [min]: 1.592 Wall time [min]: 0.465 Calculation of third moment integrals... CPU time [min]: 1.875 Wall time [min]: 0.474 Calculation of linear momentum integrals... CPU time [min]: 1.954 Wall time [min]: 0.477 Calculation of angular momentum integrals... CPU time [min]: 2.035 Wall time [min]: 0.479 Calculation of nuclear attraction integrals... CPU time [min]: 2.113 Wall time [min]: 0.482 Calculation of prescreening integrals... CPU time [min]: 18.931 Wall time [min]: 1.175 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]: 19.169 Wall time [min]: 1.185 Cholesky decomposition of the two-center matrix... Reciprocal of the condition number: 0.190690E-06 Warning! Ill-conditioned two-center integral matrix. This may result in convergence problems. CPU time [min]: 19.767 Wall time [min]: 1.258 ************************ 2024-11-11 16:22:26 ************************* Executing scf... Allocation of 120.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 1.050 Wall time [min]: 0.050 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 267. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 344.880 Wall time [min]: 10.903 Fitting and assembly step of exchange... CPU time [min]: 410.628 Wall time [min]: 13.121 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]: 433.749 Wall time [min]: 13.844 RMS of [F,P]: 0.00393622549961 RMS of difference density: 0.00490580997917 Gap [au]: 0.28791408 ALPHA OCC: 267 BETA OCC: 267 ***HARTREE-FOCK ENERGY IN STEP 1 IS -3018.5162966974530718 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 435.402 Wall time [min]: 13.897 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 267. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 798.979 Wall time [min]: 25.338 Fitting and assembly step of exchange... CPU time [min]: 864.998 Wall time [min]: 27.588 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]: 888.730 Wall time [min]: 28.330 RMS of [F,P]: 0.00069840365320 RMS of difference density: 0.00157479560858 Gap [au]: 0.27126704 ALPHA OCC: 267 BETA OCC: 267 ***HARTREE-FOCK ENERGY IN STEP 2 IS -3027.9324071937189728 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 890.298 Wall time [min]: 28.379 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 267. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1252.971 Wall time [min]: 39.799 Fitting and assembly step of exchange... CPU time [min]: 1318.812 Wall time [min]: 42.032 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]: 1341.901 Wall time [min]: 42.754 RMS of [F,P]: 0.00032720227553 RMS of difference density: 0.00055167602182 Gap [au]: 0.29987986 ALPHA OCC: 267 BETA OCC: 267 ***HARTREE-FOCK ENERGY IN STEP 3 IS -3028.4578581744863186 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 1343.540 Wall time [min]: 42.805 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 267. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1704.915 Wall time [min]: 54.196 Fitting and assembly step of exchange... CPU time [min]: 1753.589 Wall time [min]: 55.849 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]: 1775.000 Wall time [min]: 56.520 RMS of [F,P]: 0.00008131855643 RMS of difference density: 0.00017852577614 Gap [au]: 0.29679846 ALPHA OCC: 267 BETA OCC: 267 ***HARTREE-FOCK ENERGY IN STEP 4 IS -3028.5956539836879529 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 1776.770 Wall time [min]: 56.584 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 267. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 2111.583 Wall time [min]: 67.116 Fitting and assembly step of exchange... CPU time [min]: 2162.371 Wall time [min]: 68.809 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]: 2183.714 Wall time [min]: 69.476 RMS of [F,P]: 0.00003620482985 RMS of difference density: 0.00006827027206 Gap [au]: 0.29917893 ALPHA OCC: 267 BETA OCC: 267 ***HARTREE-FOCK ENERGY IN STEP 5 IS -3028.6052482482373307 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 2184.997 Wall time [min]: 69.516 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 267. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 2521.163 Wall time [min]: 80.090 Fitting and assembly step of exchange... CPU time [min]: 2571.734 Wall time [min]: 81.785 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]: 2593.166 Wall time [min]: 82.455 RMS of [F,P]: 0.00000915251800 RMS of difference density: 0.00002340095246 Gap [au]: 0.29956621 ALPHA OCC: 267 BETA OCC: 267 ***HARTREE-FOCK ENERGY IN STEP 6 IS -3028.6074000118314871 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 2594.464 Wall time [min]: 82.495 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 267. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 2929.569 Wall time [min]: 93.036 Fitting and assembly step of exchange... CPU time [min]: 2980.465 Wall time [min]: 94.736 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]: 3001.882 Wall time [min]: 95.406 RMS of [F,P]: 0.00000337864627 RMS of difference density: 0.00000946571139 Gap [au]: 0.29986350 ALPHA OCC: 267 BETA OCC: 267 ***HARTREE-FOCK ENERGY IN STEP 7 IS -3028.6075764751876704 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 3003.211 Wall time [min]: 95.447 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 267. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 3339.345 Wall time [min]: 106.020 Fitting and assembly step of exchange... CPU time [min]: 3390.168 Wall time [min]: 107.719 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]: 3411.627 Wall time [min]: 108.390 RMS of [F,P]: 0.00000152699632 RMS of difference density: 0.00000482200830 Gap [au]: 0.30011595 ALPHA OCC: 267 BETA OCC: 267 ***HARTREE-FOCK ENERGY IN STEP 8 IS -3028.6076138969401654 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 3412.948 Wall time [min]: 108.431 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 267. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 3757.853 Wall time [min]: 119.278 Fitting and assembly step of exchange... CPU time [min]: 3807.616 Wall time [min]: 120.970 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]: 3830.128 Wall time [min]: 121.679 RMS of [F,P]: 0.00000094733370 RMS of difference density: 0.00000305098184 Gap [au]: 0.30025926 ALPHA OCC: 267 BETA OCC: 267 ***HARTREE-FOCK ENERGY IN STEP 9 IS -3028.6076261658781732 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 3832.297 Wall time [min]: 121.761 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 267. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 4174.538 Wall time [min]: 132.525 Fitting and assembly step of exchange... CPU time [min]: 4227.946 Wall time [min]: 135.120 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]: 4249.805 Wall time [min]: 135.803 RMS of [F,P]: 0.00000039911209 RMS of difference density: 0.00000139912251 Gap [au]: 0.30033195 ALPHA OCC: 267 BETA OCC: 267 ***HARTREE-FOCK ENERGY IN STEP 10 IS -3028.6076306808972731 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 4251.318 Wall time [min]: 135.850 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 267. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 4592.877 Wall time [min]: 146.597 Fitting and assembly step of exchange... CPU time [min]: 4646.563 Wall time [min]: 149.200 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]: 4668.448 Wall time [min]: 149.884 RMS of [F,P]: 0.00000019421283 RMS of difference density: 0.00000070376039 Gap [au]: 0.30034817 ALPHA OCC: 267 BETA OCC: 267 ***HARTREE-FOCK ENERGY IN STEP 11 IS -3028.6076316253675031 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 4669.995 Wall time [min]: 149.932 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 267. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 5011.107 Wall time [min]: 160.665 Fitting and assembly step of exchange... CPU time [min]: 5064.627 Wall time [min]: 163.278 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]: 5086.477 Wall time [min]: 163.960 RMS of [F,P]: 0.00000008623057 RMS of difference density: 0.00000029927953 Gap [au]: 0.30035026 ALPHA OCC: 267 BETA OCC: 267 ***HARTREE-FOCK ENERGY IN STEP 12 IS -3028.6076318203849951 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 5087.993 Wall time [min]: 164.008 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 267. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 5433.192 Wall time [min]: 174.870 Fitting and assembly step of exchange... CPU time [min]: 5487.252 Wall time [min]: 177.545 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]: 5509.449 Wall time [min]: 178.239 RMS of [F,P]: 0.00000004562902 RMS of difference density: 0.00000017253250 Gap [au]: 0.30034862 ALPHA OCC: 267 BETA OCC: 267 ***HARTREE-FOCK ENERGY IN STEP 13 IS -3028.6076318652339978 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 5511.035 Wall time [min]: 178.288 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 267. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 5855.670 Wall time [min]: 189.131 Fitting and assembly step of exchange... CPU time [min]: 5910.393 Wall time [min]: 191.869 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]: 5932.685 Wall time [min]: 192.565 RMS of [F,P]: 0.00000002237178 RMS of difference density: 0.00000007666819 Gap [au]: 0.30034738 ALPHA OCC: 267 BETA OCC: 267 ***HARTREE-FOCK ENERGY IN STEP 14 IS -3028.6076318777631968 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A FINAL ALPHA OCC: 267 FINAL BETA OCC: 267 ***FINAL HARTREE-FOCK ENERGY: -3028.6076318777631968 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2024-11-11 19:35:19 ************************* Executing integ... Allocation of 120.0 Gbytes of memory... Basis set information: Maximum angular momentum: g Maximum number of contracted Gaussians: 10 Maximum number of primitive Gaussians: 10 Spherical harmonic GTOs are used. Conventional basis set: 1 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 2 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 3 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 4 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 5 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 6 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 7 N cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 8 N cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 9 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 10 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 11 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 12 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 13 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 14 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 15 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 16 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 17 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 18 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 19 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 20 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 21 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 22 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 23 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 24 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 25 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 26 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 27 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 28 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 29 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 30 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 31 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 32 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 33 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 34 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 35 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 36 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 37 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 38 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 39 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 40 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 41 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 42 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 43 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 44 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 45 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 46 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 47 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 48 B cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 49 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 50 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 51 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 52 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 53 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 54 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 55 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 56 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 57 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 58 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 59 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 60 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 61 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 62 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 63 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 64 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 65 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 66 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 67 N cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 68 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 69 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 70 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 71 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 72 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 73 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 74 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 75 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 76 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 77 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 78 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 79 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 80 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 81 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 82 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 83 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 84 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 85 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 86 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 87 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 88 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 89 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 90 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 91 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 92 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 93 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 94 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 95 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 96 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 97 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 98 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 99 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 100 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 101 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 102 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 103 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 104 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 105 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 106 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 107 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 108 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 109 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 110 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 111 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 112 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 113 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 114 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 115 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 116 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 117 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 118 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 119 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 120 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 121 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 122 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 123 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 124 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 125 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 126 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 127 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 128 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 129 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 130 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 131 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 132 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 133 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 134 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 135 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 136 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 137 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 138 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 139 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 140 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 141 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 142 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] Total number of basis functions: 3236 Fitting basis set for the SCF calculation: 1 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 2 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 3 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 4 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 5 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 6 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 7 N cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 8 N cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 9 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 10 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 11 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 12 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 13 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 14 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 15 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 16 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 17 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 18 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 19 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 20 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 21 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 22 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 23 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 24 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 25 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 26 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 27 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 28 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 29 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 30 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 31 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 32 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 33 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 34 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 35 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 36 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 37 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 38 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 39 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 40 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 41 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 42 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 43 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 44 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 45 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 46 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 47 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 48 B cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 49 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 50 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 51 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 52 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 53 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 54 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 55 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 56 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 57 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 58 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 59 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 60 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 61 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 62 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 63 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 64 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 65 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 66 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 67 N cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 68 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 69 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 70 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 71 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 72 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 73 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 74 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 75 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 76 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 77 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 78 C cc-pvtz-ri-jk [ 10s 7p 5d 2f 1g | 10s 7p 5d 2f 1g ] 79 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 80 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 81 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 82 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 83 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 84 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 85 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 86 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 87 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 88 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 89 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 90 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 91 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 92 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 93 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 94 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 95 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 96 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 97 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 98 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 99 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 100 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 101 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 102 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 103 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 104 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 105 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 106 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 107 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 108 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 109 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 110 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 111 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 112 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 113 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 114 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 115 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 116 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 117 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 118 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 119 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 120 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 121 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 122 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 123 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 124 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 125 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 126 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 127 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 128 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 129 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 130 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 131 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 132 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 133 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 134 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 135 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 136 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 137 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 138 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 139 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 140 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 141 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 142 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] Total number of basis functions: 8082 Fitting basis set for the correlation calculation: 1 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 2 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 3 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 4 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 5 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 6 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 7 N cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 8 N cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 9 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 10 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 11 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 12 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 13 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 14 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 15 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 16 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 17 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 18 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 19 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 20 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 21 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 22 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 23 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 24 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 25 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 26 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 27 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 28 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 29 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 30 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 31 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 32 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 33 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 34 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 35 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 36 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 37 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 38 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 39 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 40 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 41 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 42 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 43 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 44 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 45 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 46 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 47 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 48 B cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 49 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 50 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 51 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 52 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 53 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 54 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 55 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 56 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 57 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 58 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 59 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 60 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 61 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 62 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 63 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 64 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 65 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 66 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 67 N cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 68 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 69 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 70 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 71 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 72 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 73 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 74 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 75 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 76 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 77 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 78 C cc-pvtz-ri [ 8s 6p 5d 3f 1g | 8s 6p 5d 3f 1g ] 79 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 80 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 81 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 82 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 83 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 84 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 85 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 86 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 87 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 88 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 89 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 90 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 91 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 92 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 93 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 94 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 95 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 96 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 97 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 98 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 99 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 100 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 101 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 102 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 103 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 104 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 105 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 106 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 107 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 108 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 109 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 110 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 111 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 112 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 113 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 114 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 115 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 116 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 117 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 118 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 119 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 120 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 121 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 122 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 123 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 124 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 125 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 126 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 127 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 128 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 129 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 130 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 131 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 132 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 133 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 134 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 135 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 136 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 137 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 138 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 139 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 140 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 141 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 142 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] Total number of basis functions: 8238 Calculation of prescreening integrals... CPU time [min]: 13.408 Wall time [min]: 0.522 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]: 13.625 Wall time [min]: 0.532 Cholesky decomposition of the inverse of the two-center matrix... CPU time [min]: 14.332 Wall time [min]: 0.584 Calculation of three-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]: 1906.051 Wall time [min]: 72.952 ************************ 2024-11-11 20:48:18 ************************* Executing drpa... Three-index integral transformation Allocation of 120.0 Gbytes of memory... Minimal memory requirement for (ai|P) and (ij|P) integrals: 791.4 MB Calculating (ai|P) and (ij|P) integrals... Number of integral batches: 1 Occupied indices per batch: 189 Transforming integrals of batch 1... CPU time [min]: 71.596 Wall time [min]: 46.749 ************************ 2024-11-11 21:35:05 ************************* Executing cis... Allocation of 120.0 Gbytes of memory... Read MO coeff. matrix and orbital energies... Calculating (ab|P) integrals... CPU time [min]: 6684.664 Wall time [min]: 845.596 Retrieve a J_ij^Q fitted MO integral list in upper triangle form... CPU time [min]: 6684.673 Wall time [min]: 845.624 Unpack the upper triangle lists... Retrieve a J_ai^Q fitted MO integral list... CPU time [min]: 6685.575 Wall time [min]: 846.571 Generate singlet trial vectors... Generate triplet trial vectors... Starting DF-CIS iteration Out-of-core algorithm Number of auxiliary functions: 8238 Number of integral batches: 21 Main length of the batches: 404 Length of the last batch: 158 Singlet excited states Calculate sigma vector... Calculate Coulomb term... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 1 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.422184501 0.1854474 0.0863626 for root 2 -3028.386319176 0.2213127 0.0866587 for root 3 -3028.381954892 0.2256770 0.0512083 for root 4 -3028.378843143 0.2287887 0.0426536 for root 5 -3028.369665993 0.2379659 0.0467517 ============================================================================ 0/ 5 states have converged. CPU time [min]: 6762.329 Wall time [min]: 857.659 Calculate sigma vector... Calculate Coulomb term... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 2 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.442351557 -0.0201671 0.0510694 for root 2 -3028.413320419 -0.0270012 0.0675761 for root 3 -3028.405849042 -0.0238942 0.0692196 for root 4 -3028.395054679 -0.0162115 0.0533933 for root 5 -3028.387079643 -0.0174136 0.0458960 ============================================================================ 0/ 5 states have converged. CPU time [min]: 6839.648 Wall time [min]: 868.774 Calculate sigma vector... Calculate Coulomb term... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 3 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.448232326 -0.0058808 0.0182766 for root 2 -3028.425911024 -0.0125906 0.0358770 for root 3 -3028.423724974 -0.0178759 0.0526837 for root 4 -3028.409846078 -0.0147914 0.0621332 for root 5 -3028.399295033 -0.0122154 0.0640899 ============================================================================ 0/ 5 states have converged. CPU time [min]: 6919.732 Wall time [min]: 880.028 Calculate sigma vector... Calculate Coulomb term... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 4 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.449187948 -0.0009556 0.0101364 for root 2 -3028.432975826 -0.0070648 0.0232128 for root 3 -3028.429936936 -0.0062120 0.0204949 for root 4 -3028.422279097 -0.0124330 0.0289465 for root 5 -3028.415047626 -0.0157526 0.0332120 ============================================================================ 0/ 5 states have converged. CPU time [min]: 7002.334 Wall time [min]: 891.474 Calculate sigma vector... Calculate Coulomb term... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 5 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.449384574 -0.0001966 0.0044946 for root 2 -3028.435030985 -0.0020552 0.0150387 for root 3 -3028.430805810 -0.0008689 0.0112873 for root 4 -3028.425554458 -0.0032754 0.0252222 for root 5 -3028.418997756 -0.0039501 0.0216883 ============================================================================ 0/ 5 states have converged. CPU time [min]: 7096.291 Wall time [min]: 904.838 Calculate sigma vector... Calculate Coulomb term... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 6 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.449433467 -0.0000489 0.0022645 for root 2 -3028.435548162 -0.0005172 0.0082937 for root 3 -3028.431196867 -0.0003911 0.0076573 for root 4 -3028.428049735 -0.0024953 0.0238522 for root 5 -3028.420362818 -0.0013651 0.0156231 ============================================================================ 0/ 5 states have converged. CPU time [min]: 7195.955 Wall time [min]: 918.492 Calculate sigma vector... Calculate Coulomb term... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 7 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.449447288 -0.0000138 0.0015066 for root 2 -3028.435780575 -0.0002324 0.0058721 for root 3 -3028.431437102 -0.0002402 0.0073290 for root 4 -3028.430196259 -0.0021465 0.0161170 for root 5 -3028.421245320 -0.0008825 0.0110304 ============================================================================ 0/ 5 states have converged. CPU time [min]: 7292.145 Wall time [min]: 932.200 Calculate sigma vector... Calculate Coulomb term... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 8 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.449454444 -0.0000072 0.0010603 for root 2 -3028.435924764 -0.0001442 0.0052488 for root 3 -3028.431898054 -0.0004610 0.0150210 for root 4 -3028.431163525 -0.0009673 0.0112122 for root 5 -3028.421926583 -0.0006813 0.0132849 ============================================================================ 0/ 5 states have converged. CPU time [min]: 7389.316 Wall time [min]: 945.820 Calculate sigma vector... Calculate Coulomb term... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 9 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.449457618 -0.0000032 0.0006879 for root 2 -3028.436020813 -0.0000960 0.0040142 for root 3 -3028.432862137 -0.0009641 0.0144683 for root 4 -3028.431426897 -0.0002634 0.0061254 for root 5 -3028.423184084 -0.0012575 0.0252818 ============================================================================ 0/ 5 states have converged. CPU time [min]: 7489.176 Wall time [min]: 960.157 Calculate sigma vector... Calculate Coulomb term... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 10 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.449458674 -0.0000011 0.0004075 for root 2 -3028.436065090 -0.0000443 0.0024443 for root 3 -3028.433534842 -0.0006727 0.0108808 for root 4 -3028.431539237 -0.0001123 0.0048361 for root 5 -3028.426069264 -0.0028852 0.0270109 ============================================================================ 0/ 5 states have converged. CPU time [min]: 7590.076 Wall time [min]: 973.946 Calculate sigma vector... Calculate Coulomb term... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 11 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.449459042 -0.0000004 0.0002230 for root 2 -3028.436082708 -0.0000176 0.0015647 for root 3 -3028.433968037 -0.0004332 0.0086300 for root 4 -3028.431609578 -0.0000703 0.0035685 for root 5 -3028.428073296 -0.0020040 0.0182974 ============================================================================ 0/ 5 states have converged. CPU time [min]: 7689.593 Wall time [min]: 987.854 Calculate sigma vector... Calculate Coulomb term... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 12 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.449459141 -0.0000001 0.0001105 for root 2 -3028.436089809 -0.0000071 0.0010245 for root 3 -3028.434163169 -0.0001951 0.0057870 for root 4 -3028.431642808 -0.0000332 0.0023223 for root 5 -3028.428981283 -0.0009080 0.0125554 ============================================================================ 0/ 5 states have converged. CPU time [min]: 7787.533 Wall time [min]: 1001.486 Calculate sigma vector... Calculate Coulomb term... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 13 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.449459169 -0.0000000 0.0000667 for root 2 -3028.436092670 -0.0000029 0.0006820 for root 3 -3028.434254135 -0.0000910 0.0037846 for root 4 -3028.431658358 -0.0000155 0.0019060 for root 5 -3028.429549079 -0.0005678 0.0121254 ============================================================================ 0/ 5 states have converged. CPU time [min]: 7889.578 Wall time [min]: 1015.558 Calculate sigma vector... Calculate Coulomb term... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 14 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.449459178 -0.0000000 0.0000355 for root 2 -3028.436094097 -0.0000014 0.0004936 for root 3 -3028.434285631 -0.0000315 0.0020281 for root 4 -3028.431670032 -0.0000117 0.0016590 for root 5 -3028.429950741 -0.0004017 0.0086706 ============================================================================ 0/ 5 states have converged. CPU time [min]: 7991.170 Wall time [min]: 1029.303 Calculate sigma vector... Calculate Coulomb term... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 15 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.449459181 -0.0000000 0.0000196 for root 2 -3028.436094843 -0.0000007 0.0003732 for root 3 -3028.434295734 -0.0000101 0.0012468 for root 4 -3028.431679426 -0.0000094 0.0014426 for root 5 -3028.430173298 -0.0002226 0.0066502 ============================================================================ 0/ 5 states have converged. CPU time [min]: 8092.160 Wall time [min]: 1043.224 Calculate sigma vector... Calculate Coulomb term... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 16 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.449459182 -0.0000000 0.0000094 for root 2 -3028.436095206 -0.0000004 0.0002416 for root 3 -3028.434299297 -0.0000036 0.0007314 for root 4 -3028.431684756 -0.0000053 0.0009727 for root 5 -3028.430282610 -0.0001093 0.0043560 ============================================================================ 0/ 5 states have converged. CPU time [min]: 8195.193 Wall time [min]: 1057.067 Calculate sigma vector... Calculate Coulomb term... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 17 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.449459182 -0.0000000 0.0000038 for root 2 -3028.436095339 -0.0000001 0.0001313 for root 3 -3028.434300348 -0.0000011 0.0003512 for root 4 -3028.431686689 -0.0000019 0.0004918 for root 5 -3028.430323605 -0.0000410 0.0023098 ============================================================================ 0/ 5 states have converged. CPU time [min]: 8295.423 Wall time [min]: 1071.305 Calculate sigma vector... Calculate Coulomb term... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 18 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.449459182 -0.0000000 0.0000016 for root 2 -3028.436095377 -0.0000000 0.0000697 for root 3 -3028.434300612 -0.0000003 0.0001782 for root 4 -3028.431687167 -0.0000005 0.0002452 for root 5 -3028.430334717 -0.0000111 0.0011997 ============================================================================ 0/ 5 states have converged. CPU time [min]: 8394.839 Wall time [min]: 1085.289 Calculate sigma vector... Calculate Coulomb term... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 19 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.449459182 -0.0000000 0.0000006 for root 2 -3028.436095388 -0.0000000 0.0000364 for root 3 -3028.434300679 -0.0000001 0.0000904 for root 4 -3028.431687294 -0.0000001 0.0001239 for root 5 -3028.430337849 -0.0000031 0.0006181 ============================================================================ 1/ 5 states have converged. CPU time [min]: 8494.222 Wall time [min]: 1099.490 Calculate sigma vector... Calculate Coulomb term... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 20 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.449459182 0.0000000 0.0000006 for root 2 -3028.436095391 -0.0000000 0.0000161 for root 3 -3028.434300695 -0.0000000 0.0000400 for root 4 -3028.431687324 -0.0000000 0.0000525 for root 5 -3028.430338605 -0.0000008 0.0002712 ============================================================================ 1/ 5 states have converged. CPU time [min]: 8576.730 Wall time [min]: 1112.543 Calculate sigma vector... Calculate Coulomb term... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 21 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.449459182 0.0000000 0.0000006 for root 2 -3028.436095391 -0.0000000 0.0000065 for root 3 -3028.434300699 -0.0000000 0.0000200 for root 4 -3028.431687329 -0.0000000 0.0000220 for root 5 -3028.430338747 -0.0000001 0.0001142 ============================================================================ 1/ 5 states have converged. CPU time [min]: 8655.919 Wall time [min]: 1125.726 Calculate sigma vector... Calculate Coulomb term... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 22 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.449459182 0.0000000 0.0000006 for root 2 -3028.436095391 -0.0000000 0.0000027 for root 3 -3028.434300699 -0.0000000 0.0000092 for root 4 -3028.431687330 -0.0000000 0.0000094 for root 5 -3028.430338772 -0.0000000 0.0000498 ============================================================================ 1/ 5 states have converged. CPU time [min]: 8735.361 Wall time [min]: 1138.933 Calculate sigma vector... Calculate Coulomb term... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 23 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.449459182 0.0000000 0.0000006 for root 2 -3028.436095391 -0.0000000 0.0000010 for root 3 -3028.434300700 -0.0000000 0.0000036 for root 4 -3028.431687330 -0.0000000 0.0000038 for root 5 -3028.430338776 -0.0000000 0.0000205 ============================================================================ 1/ 5 states have converged. CPU time [min]: 8816.200 Wall time [min]: 1152.067 Calculate sigma vector... Calculate Coulomb term... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 24 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.449459182 0.0000000 0.0000006 for root 2 -3028.436095391 -0.0000000 0.0000004 for root 3 -3028.434300700 -0.0000000 0.0000013 for root 4 -3028.431687330 -0.0000000 0.0000014 for root 5 -3028.430338777 -0.0000000 0.0000077 ============================================================================ 2/ 5 states have converged. CPU time [min]: 8898.490 Wall time [min]: 1165.235 Calculate sigma vector... Calculate Coulomb term... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 25 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.449459182 0.0000000 0.0000006 for root 2 -3028.436095391 0.0000000 0.0000004 for root 3 -3028.434300700 -0.0000000 0.0000005 for root 4 -3028.431687330 -0.0000000 0.0000005 for root 5 -3028.430338777 -0.0000000 0.0000029 ============================================================================ 4/ 5 states have converged. CPU time [min]: 8960.314 Wall time [min]: 1177.751 Calculate sigma vector... Calculate Coulomb term... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 26 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.449459182 0.0000000 0.0000006 for root 2 -3028.436095391 0.0000000 0.0000004 for root 3 -3028.434300700 0.0000000 0.0000005 for root 4 -3028.431687330 0.0000000 0.0000005 for root 5 -3028.430338777 -0.0000000 0.0000011 ============================================================================ 4/ 5 states have converged. CPU time [min]: 8987.620 Wall time [min]: 1188.829 Calculate sigma vector... Calculate Coulomb term... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 27 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.449459182 0.0000000 0.0000006 for root 2 -3028.436095391 0.0000000 0.0000004 for root 3 -3028.434300700 0.0000000 0.0000005 for root 4 -3028.431687330 0.0000000 0.0000005 for root 5 -3028.430338777 -0.0000000 0.0000004 ============================================================================ 5/ 5 states have converged. CPU time [min]: 9013.893 Wall time [min]: 1199.882 The iteration has converged in 27 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 -3028.449459182 0.15817270 4.3041 34714.90 288.06 2 -3028.436095391 0.17153649 4.6677 37647.91 265.62 3 -3028.434300700 0.17333118 4.7166 38041.80 262.87 4 -3028.431687330 0.17594455 4.7877 38615.37 258.96 5 -3028.430338777 0.17729310 4.8244 38911.34 256.99 ========================================================================================= CPU time [min]: 9014.196 Wall time [min]: 1199.906 Starting DF-CIS iteration Out-of-core algorithm Number of auxiliary functions: 8238 Number of integral batches: 21 Main length of the batches: 404 Length of the last batch: 158 Triplet excited states Calculate sigma vector... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 1 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.440513296 0.1671186 0.0689754 for root 2 -3028.405690799 0.2019411 0.0760018 for root 3 -3028.386752659 0.2208792 0.0483244 for root 4 -3028.381915956 0.2257159 0.0415955 for root 5 -3028.372497438 0.2351344 0.0442732 ============================================================================ 0/ 5 states have converged. CPU time [min]: 9112.020 Wall time [min]: 1213.974 Calculate sigma vector... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 2 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.476006337 -0.0354930 0.0372399 for root 2 -3028.472646496 -0.0669557 0.0564449 for root 3 -3028.456407125 -0.0696545 0.0777069 for root 4 -3028.437165219 -0.0552493 0.0805514 for root 5 -3028.412583186 -0.0400857 0.0645863 ============================================================================ 0/ 5 states have converged. CPU time [min]: 9209.991 Wall time [min]: 1227.979 Calculate sigma vector... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 3 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.496714967 -0.0207086 0.0496109 for root 2 -3028.491304864 -0.0186584 0.0318007 for root 3 -3028.480860379 -0.0244533 0.0181134 for root 4 -3028.476241949 -0.0390767 0.0378833 for root 5 -3028.455063314 -0.0424801 0.0389384 ============================================================================ 0/ 5 states have converged. CPU time [min]: 9308.850 Wall time [min]: 1242.107 Calculate sigma vector... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 4 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.510042187 -0.0133272 0.0315784 for root 2 -3028.499099946 -0.0077951 0.0281542 for root 3 -3028.486309046 -0.0054487 0.0360693 for root 4 -3028.481963217 -0.0057213 0.0179370 for root 5 -3028.461682078 -0.0066188 0.0232560 ============================================================================ 0/ 5 states have converged. CPU time [min]: 9408.947 Wall time [min]: 1256.185 Calculate sigma vector... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 5 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.516305026 -0.0062628 0.0194459 for root 2 -3028.502913847 -0.0038139 0.0134442 for root 3 -3028.497738670 -0.0114296 0.0294121 for root 4 -3028.485660824 -0.0036976 0.0302498 for root 5 -3028.469458855 -0.0077768 0.0413259 ============================================================================ 0/ 5 states have converged. CPU time [min]: 9511.321 Wall time [min]: 1270.597 Calculate sigma vector... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 6 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.517580128 -0.0012751 0.0076991 for root 2 -3028.503588666 -0.0006748 0.0073595 for root 3 -3028.500774943 -0.0030363 0.0155608 for root 4 -3028.494976755 -0.0093159 0.0352487 for root 5 -3028.477823343 -0.0083645 0.0223665 ============================================================================ 0/ 5 states have converged. CPU time [min]: 9615.551 Wall time [min]: 1285.197 Calculate sigma vector... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 7 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.517800716 -0.0002206 0.0044576 for root 2 -3028.503871812 -0.0002831 0.0060719 for root 3 -3028.501842786 -0.0010678 0.0104337 for root 4 -3028.499848874 -0.0048721 0.0197731 for root 5 -3028.479726827 -0.0019035 0.0150883 ============================================================================ 0/ 5 states have converged. CPU time [min]: 9702.025 Wall time [min]: 1297.598 Calculate sigma vector... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 8 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.517915669 -0.0001150 0.0042131 for root 2 -3028.504076007 -0.0002042 0.0057108 for root 3 -3028.502410757 -0.0005680 0.0088324 for root 4 -3028.501384864 -0.0015360 0.0128759 for root 5 -3028.482149946 -0.0024231 0.0244162 ============================================================================ 0/ 5 states have converged. CPU time [min]: 9781.053 Wall time [min]: 1308.776 Calculate sigma vector... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 9 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.517987813 -0.0000721 0.0026680 for root 2 -3028.504220838 -0.0001448 0.0044118 for root 3 -3028.502799839 -0.0003891 0.0075536 for root 4 -3028.501983379 -0.0005985 0.0084374 for root 5 -3028.487173481 -0.0050235 0.0301114 ============================================================================ 0/ 5 states have converged. CPU time [min]: 9860.053 Wall time [min]: 1319.862 Calculate sigma vector... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 10 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.518009920 -0.0000221 0.0014049 for root 2 -3028.504282866 -0.0000620 0.0027329 for root 3 -3028.503004354 -0.0002045 0.0045103 for root 4 -3028.502216831 -0.0002335 0.0055974 for root 5 -3028.490599134 -0.0034257 0.0197274 ============================================================================ 0/ 5 states have converged. CPU time [min]: 9943.173 Wall time [min]: 1331.622 Calculate sigma vector... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 11 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.518014660 -0.0000047 0.0006697 for root 2 -3028.504307908 -0.0000250 0.0019904 for root 3 -3028.503054908 -0.0000506 0.0021854 for root 4 -3028.502309193 -0.0000924 0.0035432 for root 5 -3028.491776563 -0.0011774 0.0123582 ============================================================================ 0/ 5 states have converged. CPU time [min]: 10041.743 Wall time [min]: 1344.493 Calculate sigma vector... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 12 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.518015664 -0.0000010 0.0003021 for root 2 -3028.504317572 -0.0000097 0.0011379 for root 3 -3028.503065449 -0.0000105 0.0010591 for root 4 -3028.502338575 -0.0000294 0.0020337 for root 5 -3028.492190952 -0.0004144 0.0071004 ============================================================================ 0/ 5 states have converged. CPU time [min]: 10137.471 Wall time [min]: 1357.696 Calculate sigma vector... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 13 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.518015817 -0.0000002 0.0001137 for root 2 -3028.504320216 -0.0000026 0.0005601 for root 3 -3028.503067523 -0.0000021 0.0004215 for root 4 -3028.502347226 -0.0000087 0.0010364 for root 5 -3028.492290659 -0.0000997 0.0032361 ============================================================================ 0/ 5 states have converged. CPU time [min]: 10232.498 Wall time [min]: 1370.734 Calculate sigma vector... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 14 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.518015838 -0.0000000 0.0000454 for root 2 -3028.504320807 -0.0000006 0.0002633 for root 3 -3028.503067803 -0.0000003 0.0001644 for root 4 -3028.502349303 -0.0000021 0.0005017 for root 5 -3028.492312456 -0.0000218 0.0016749 ============================================================================ 0/ 5 states have converged. CPU time [min]: 10326.361 Wall time [min]: 1383.761 Calculate sigma vector... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 15 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.518015842 -0.0000000 0.0000213 for root 2 -3028.504320913 -0.0000001 0.0001053 for root 3 -3028.503067846 -0.0000000 0.0000712 for root 4 -3028.502349673 -0.0000004 0.0001864 for root 5 -3028.492317734 -0.0000053 0.0008490 ============================================================================ 0/ 5 states have converged. CPU time [min]: 10418.502 Wall time [min]: 1396.688 Calculate sigma vector... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 16 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.518015843 -0.0000000 0.0000112 for root 2 -3028.504320933 -0.0000000 0.0000527 for root 3 -3028.503067855 -0.0000000 0.0000313 for root 4 -3028.502349732 -0.0000001 0.0000897 for root 5 -3028.492319402 -0.0000017 0.0005900 ============================================================================ 0/ 5 states have converged. CPU time [min]: 10512.336 Wall time [min]: 1409.834 Calculate sigma vector... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 17 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.518015843 -0.0000000 0.0000049 for root 2 -3028.504320938 -0.0000000 0.0000255 for root 3 -3028.503067856 -0.0000000 0.0000128 for root 4 -3028.502349747 -0.0000000 0.0000474 for root 5 -3028.492320109 -0.0000007 0.0003402 ============================================================================ 0/ 5 states have converged. CPU time [min]: 10605.355 Wall time [min]: 1422.852 Calculate sigma vector... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 18 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.518015843 -0.0000000 0.0000019 for root 2 -3028.504320939 -0.0000000 0.0000108 for root 3 -3028.503067856 -0.0000000 0.0000050 for root 4 -3028.502349751 -0.0000000 0.0000226 for root 5 -3028.492320308 -0.0000002 0.0001627 ============================================================================ 0/ 5 states have converged. CPU time [min]: 10698.298 Wall time [min]: 1436.511 Calculate sigma vector... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 19 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.518015843 -0.0000000 0.0000007 for root 2 -3028.504320939 -0.0000000 0.0000039 for root 3 -3028.503067856 -0.0000000 0.0000020 for root 4 -3028.502349751 -0.0000000 0.0000091 for root 5 -3028.492320347 -0.0000000 0.0000717 ============================================================================ 1/ 5 states have converged. CPU time [min]: 10791.834 Wall time [min]: 1449.576 Calculate sigma vector... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 20 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.518015843 0.0000000 0.0000007 for root 2 -3028.504320939 -0.0000000 0.0000016 for root 3 -3028.503067856 -0.0000000 0.0000008 for root 4 -3028.502349752 -0.0000000 0.0000037 for root 5 -3028.492320355 -0.0000000 0.0000338 ============================================================================ 2/ 5 states have converged. CPU time [min]: 10868.094 Wall time [min]: 1462.022 Calculate sigma vector... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 21 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.518015843 0.0000000 0.0000007 for root 2 -3028.504320939 -0.0000000 0.0000007 for root 3 -3028.503067856 0.0000000 0.0000008 for root 4 -3028.502349752 -0.0000000 0.0000017 for root 5 -3028.492320357 -0.0000000 0.0000165 ============================================================================ 3/ 5 states have converged. CPU time [min]: 10928.762 Wall time [min]: 1474.046 Calculate sigma vector... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 22 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.518015843 0.0000000 0.0000007 for root 2 -3028.504320939 0.0000000 0.0000007 for root 3 -3028.503067856 0.0000000 0.0000008 for root 4 -3028.502349752 -0.0000000 0.0000007 for root 5 -3028.492320358 -0.0000000 0.0000071 ============================================================================ 4/ 5 states have converged. CPU time [min]: 10972.270 Wall time [min]: 1485.989 Calculate sigma vector... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 23 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.518015843 0.0000000 0.0000007 for root 2 -3028.504320939 0.0000000 0.0000007 for root 3 -3028.503067856 0.0000000 0.0000008 for root 4 -3028.502349752 0.0000000 0.0000007 for root 5 -3028.492320358 -0.0000000 0.0000029 ============================================================================ 4/ 5 states have converged. CPU time [min]: 10998.667 Wall time [min]: 1496.712 Calculate sigma vector... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 24 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.518015843 0.0000000 0.0000007 for root 2 -3028.504320939 0.0000000 0.0000007 for root 3 -3028.503067856 0.0000000 0.0000008 for root 4 -3028.502349752 0.0000000 0.0000007 for root 5 -3028.492320358 -0.0000000 0.0000012 ============================================================================ 4/ 5 states have converged. CPU time [min]: 11025.377 Wall time [min]: 1507.578 Calculate sigma vector... Calculate HF-exchange term... Calculate -sum_{jb} (ji|ab) t_j^b intermedier The given block: 1/ 21 The given block: 2/ 21 The given block: 3/ 21 The given block: 4/ 21 The given block: 5/ 21 The given block: 6/ 21 The given block: 7/ 21 The given block: 8/ 21 The given block: 9/ 21 The given block: 10/ 21 The given block: 11/ 21 The given block: 12/ 21 The given block: 13/ 21 The given block: 14/ 21 The given block: 15/ 21 The given block: 16/ 21 The given block: 17/ 21 The given block: 18/ 21 The given block: 19/ 21 The given block: 20/ 21 The given block: 21/ 21 Total Energy Norm of Iteration 25 energy [au] decrease [au] residual vector ============================================================================ for root 1 -3028.518015843 0.0000000 0.0000007 for root 2 -3028.504320939 0.0000000 0.0000007 for root 3 -3028.503067856 0.0000000 0.0000008 for root 4 -3028.502349752 0.0000000 0.0000007 for root 5 -3028.492320358 -0.0000000 0.0000005 ============================================================================ 5/ 5 states have converged. CPU time [min]: 11052.604 Wall time [min]: 1518.402 The iteration has converged in 25 steps for all the roots. Final result of the CIS calculations for the excited states: Triplet excited states: Excited Total Excitation Excitation Excitation Absorption state energy [au] energy [au] energy [eV] energy [cm^-1] wavelength [nm] ========================================================================================= 1 -3028.518015843 0.08961603 2.4386 19668.45 508.43 2 -3028.504320939 0.10331094 2.8112 22674.13 441.03 3 -3028.503067856 0.10456402 2.8453 22949.15 435.75 4 -3028.502349752 0.10528213 2.8649 23106.76 432.77 5 -3028.492320358 0.11531152 3.1378 25307.96 395.13 ========================================================================================= CPU time [min]: 11053.046 Wall time [min]: 1518.437 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 2.4011691 0.3704818 0.0834286 5.9098301 0.6231825 2 -0.7086509 -1.4627736 0.6917093 3.1203546 0.3568364 3 1.1881589 -0.7312863 0.2394275 2.0038268 0.2315504 4 0.5769101 0.3178306 -0.4069727 0.5994683 0.0703155 5 0.6168428 -1.3716033 0.3346999 2.3738146 0.2805740 =================================================================================== Components of transition electric Excited dipole moment in velocity gauge [au] Dipole Oscillator state x y z strength [au] strength =================================================================================== 1 0.1423970 0.0226612 -0.0014117 0.0207924 0.0876360 2 0.0282730 -0.0889536 0.0406429 0.0103639 0.0402789 3 0.0163221 -0.1155846 0.0193873 0.0140021 0.0538548 4 0.0307656 0.0279729 -0.0254887 0.0023787 0.0090130 5 0.0238492 -0.0718903 0.0295312 0.0066091 0.0248518 =================================================================================== Components of transition Excited magnetic dipole moment [au] Rotatory strength Rotatory strength state x y z length [au] velocity [au] ======================================================================================== 1 -0.0935436 0.6031484 -0.1694887 -0.0152988 0.0037111 2 -0.2398588 0.0647385 -0.2747402 -0.1147620 -0.1382008 3 0.1148386 -0.2176461 0.3247125 0.3733532 0.1922691 4 0.0426488 -0.0137918 -1.0802309 0.4598456 0.1617554 5 -0.0562879 0.0002392 -0.2705957 -0.1256173 -0.0527411 ======================================================================================== CPU time [min]: 11053.195 Wall time [min]: 1518.490 Retrieve a J_ij^Q fitted MO integral list in upper triangle form... CPU time [min]: 11053.210 Wall time [min]: 1518.515 Fatal error in exec cis. Program will stop. ************************ 2024-11-12 22:53:39 ************************* Error at the termination of mrcc. **********************************************************************