********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Jozsef Csoka, P. Bernat Szabo, Laszlo Gyevi-Nagy, Bence Hegely, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Adam Ganyecz Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: February 22, 2020 ************************ 2020-07-11 09:07:45 ************************* Executing minp... Reading input from MINP... Input file: # ADC(2) excited state calculation for gt5 export OMP_NUM_THREADS=16 export MKL_NUM_THREADS=16 dft=wB97X-D3 basis=def2-SVP calc=TDDFT nsing=5 mem=32GB qmmm=amber molden=on verbosity=3 tprint=0.1 theodore=on geom=xyz 12 N -0.00843 0. 0.00345 C -0.00843 0. 1.36837 H 0.96797 0. 1.82848 C -1.15374 0. 2.07859 H -1.14732 0. 3.15565 C -2.41612 0. 1.38704 O -3.52909 0. 1.91405 N -2.31288 0. -0.00521 H -3.17891 0. -0.53029 C -1.15755 0. -0.74830 O -1.15215 0. -1.97411 H 0.86442 0. -0.50512 pointcharges 1 1. 1. 1. 0.0 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=def2-svp basis_sm=none basopt=off bfbasis=none bfgsmem=10 bfgstol=1.0d-3 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=scf ccmaxit=50 ccprog=cis ccsdalg=disk ccsdmkl=seq ccsdrest=off ccsdthreads=2 cctol=6 charge=0 cialg=disk ciguess=off cmpgrp=auto core=frozen corembed=off csapprox=off dboc=off dendec=cholesky dens=0 dfalg=lineq dfbasis_cor=auto dfbasis_scf=auto dfintran=drpa dft=wb97x dhexc=adc(2) diag=david docc= domrad=10.d0 drpaalg=fit dual=off ecp=auto edisp=auto edisp_embed=off embed=off epert=none eps=0.975 excrad=0.d0 excrad_fin=0.000000000D+00 fmm=off fmmord=8 freq=off gauss=spher geom=xyz gopt=off ghost=none gtol=7 grdens=off grtol=10 hamilton=dc iface=none intalg=auto itol=10 laptol=1.d-2 lccoporder=trffirst lcorthr=normal lccrest=off lmp2dens=on lnoepso=0.d0 lnoepsv=0.0d0 localcc=off localcorrsymm=off locintrf=disk mact= maxact=off maxdim=100 maxex=0 maxmicroit=100 mcscfiguess=hf mem=32gb molden=on mpitasks=1 mulmet=0 mult= nacto=0 nactv=0 naf_cor=0.d0 naf_scf=off nafalg=albe naftyp= nchol=auto ndeps=1e-3 nstate=0 nsing=5 ntrip=0 occ= oniom=off oniom_eechg=off oniom_pcm=off optalg= optmaxit=50 optetol=1e-6 optex= 4 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 pcm=off popul=off pressure=100000 pssp=off ptfreq=0.0 ptthreads=2 qscf=off qmmm=amber redcost_exc=off redcost_tddft=off refdet=none rest=0 rgrid=log3 rohfcore=semicanonical rohftype=standard scfalg=auto scfdamp=off scfdiis=on scfdiis_end=50 scfdiis_start=1 scfdiis_step=1 scfdtol=7 scfext=10 scfguessdens= scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=6 scspe=1.d0 scsph=1.d0 scsps=1.0d0 scspt=1.0d0 scspv=1.d0 spairtol=1e-4 subminp=top symm= talg=occ temp=298.15 test=off theodore=on tlmo=0.999 tpao=0.94 tprint=0.1 uncontract=off unit=angs usedisk=2 verbosity=3 wpairtol=0.100000000E-05 ************************ 2020-07-11 09:07:45 ************************* Executing integ... Allocation of 32.0 Gbytes of memory... Number of atoms: 12 Charge: 0 Number of electrons: 58 Number of core electrons: 16 Spin multiplicity: 1 Number of point charges: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 N -0.01593039 0.00000000 0.00651956 14.003074 7 2 C -0.01593039 0.00000000 2.58584454 12.000000 6 3 H 1.82919820 0.00000000 3.45532643 1.007825 1 4 C -2.18025262 0.00000000 3.92796583 12.000000 6 5 H -2.16812058 0.00000000 5.96331425 1.007825 1 6 C -4.56580509 0.00000000 2.62112573 12.000000 6 7 O -6.66901357 0.00000000 3.61703029 15.994915 8 8 N -4.37070976 0.00000000 -0.00984547 14.003074 7 9 H -6.00726928 0.00000000 -1.00210287 1.007825 1 10 C -2.18745248 0.00000000 -1.41408206 12.000000 6 11 O -2.17724796 0.00000000 -3.73052724 15.994915 8 12 H 1.63351706 0.00000000 -0.95453846 1.007825 1 Nuclear repulsion energy [au]: 357.695528883024 Nuclear repulsion with point charges [au]: 357.695528883024 Self energy of the point charges [au]: 0.000000000000 CPU time [min]: 0.008 Wall time [min]: 0.005 Warning: for H atoms in the case of dfbasis_scf=auto the AO basis is set as dfbasis_scf instead of def2-qzvp(pd)-ri-jk because the AO basis is larger. Set the dfbasis_scf=def2-qzvp(pd)-ri-jk in MINP if that is desired. Basis set information: Maximum angular momentum: g Maximum number of contracted Gaussians: 10 Maximum number of primitive Gaussians: 14 Spherical harmonic GTOs are used. Conventional basis set: 1 N def2-svp [ 7s 4p 1d | 3s 2p 1d ] 2 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] 3 H def2-svp [ 4s 1p | 2s 1p ] 4 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] 5 H def2-svp [ 4s 1p | 2s 1p ] 6 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] 7 O def2-svp [ 7s 4p 1d | 3s 2p 1d ] 8 N def2-svp [ 7s 4p 1d | 3s 2p 1d ] 9 H def2-svp [ 4s 1p | 2s 1p ] 10 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] 11 O def2-svp [ 7s 4p 1d | 3s 2p 1d ] 12 H def2-svp [ 4s 1p | 2s 1p ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1N1s 1N2s 1N3s 1N1pz 1N1py 1N1px 1N2pz 1N2py 1N2px 1N1d-2 1 1N1d-1 1N1d0 1N1d+1 1N1d+2 2C1s 2C2s 2C3s 2C1pz 2C1py 2C1px 2 2C2pz 2C2py 2C2px 2C1d-2 2C1d-1 2C1d0 2C1d+1 2C1d+2 3H1s 3H2s 3 3H1pz 3H1py 3H1px 4C1s 4C2s 4C3s 4C1pz 4C1py 4C1px 4C2pz 4 4C2py 4C2px 4C1d-2 4C1d-1 4C1d0 4C1d+1 4C1d+2 5H1s 5H2s 5H1pz 5 5H1py 5H1px 6C1s 6C2s 6C3s 6C1pz 6C1py 6C1px 6C2pz 6C2py 6 6C2px 6C1d-2 6C1d-1 6C1d0 6C1d+1 6C1d+2 7O1s 7O2s 7O3s 7O1pz 7 7O1py 7O1px 7O2pz 7O2py 7O2px 7O1d-2 7O1d-1 7O1d0 7O1d+1 7O1d+2 8 8N1s 8N2s 8N3s 8N1pz 8N1py 8N1px 8N2pz 8N2py 8N2px 8N1d-2 9 8N1d-1 8N1d0 8N1d+1 8N1d+2 9H1s 9H2s 9H1pz 9H1py 9H1px 10C1s 10 10C2s 10C3s 10C1pz 10C1py 10C1px 10C2pz 10C2py 10C2px 10C1d-2 10C1d-1 11 10C1d0 10C1d+1 10C1d+2 11O1s 11O2s 11O3s 11O1pz 11O1py 11O1px 11O2pz 12 11O2py 11O2px 11O1d-2 11O1d-1 11O1d0 11O1d+1 11O1d+2 12H1s 12H2s 12H1pz 13 12H1py 12H1px Maximum number of basis functions per shell: 6 Total number of basis functions: 132 Fitting basis set for the SCF calculation: 1 N def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 2 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 3 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 4 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 5 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 6 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 7 O def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 8 N def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 9 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 10 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 11 O def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 12 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1N1s 1N2s 1N3s 1N4s 1N5s 1N6s 1N7s 1N8s 1N9s 1N10s 1 1N1pz 1N1py 1N1px 1N2pz 1N2py 1N2px 1N3pz 1N3py 1N3px 1N4pz 2 1N4py 1N4px 1N5pz 1N5py 1N5px 1N6pz 1N6py 1N6px 1N7pz 1N7py 3 1N7px 1N8pz 1N8py 1N8px 1N1d-2 1N1d-1 1N1d0 1N1d+1 1N1d+2 1N2d-2 4 1N2d-1 1N2d0 1N2d+1 1N2d+2 1N3d-2 1N3d-1 1N3d0 1N3d+1 1N3d+2 1N4d-2 5 1N4d-1 1N4d0 1N4d+1 1N4d+2 1N1f-3 1N1f-2 1N1f-1 1N1f0 1N1f+1 1N1f+2 6 1N1f+3 1N2f-3 1N2f-2 1N2f-1 1N2f0 1N2f+1 1N2f+2 1N2f+3 1N1g-4 1N1g-3 7 1N1g-2 1N1g-1 1N1g0 1N1g+1 1N1g+2 1N1g+3 1N1g+4 2C1s 2C2s 2C3s 8 2C4s 2C5s 2C6s 2C7s 2C8s 2C9s 2C10s 2C1pz 2C1py 2C1px 9 2C2pz 2C2py 2C2px 2C3pz 2C3py 2C3px 2C4pz 2C4py 2C4px 2C5pz 10 2C5py 2C5px 2C6pz 2C6py 2C6px 2C7pz 2C7py 2C7px 2C8pz 2C8py 11 2C8px 2C1d-2 2C1d-1 2C1d0 2C1d+1 2C1d+2 2C2d-2 2C2d-1 2C2d0 2C2d+1 12 2C2d+2 2C3d-2 2C3d-1 2C3d0 2C3d+1 2C3d+2 2C4d-2 2C4d-1 2C4d0 2C4d+1 13 2C4d+2 2C5d-2 2C5d-1 2C5d0 2C5d+1 2C5d+2 2C1f-3 2C1f-2 2C1f-1 2C1f0 14 2C1f+1 2C1f+2 2C1f+3 2C1g-4 2C1g-3 2C1g-2 2C1g-1 2C1g0 2C1g+1 2C1g+2 15 2C1g+3 2C1g+4 3H1s 3H2s 3H3s 3H4s 3H1pz 3H1py 3H1px 3H2pz 16 3H2py 3H2px 3H3pz 3H3py 3H3px 3H1d-2 3H1d-1 3H1d0 3H1d+1 3H1d+2 17 3H2d-2 3H2d-1 3H2d0 3H2d+1 3H2d+2 3H1f-3 3H1f-2 3H1f-1 3H1f0 3H1f+1 18 3H1f+2 3H1f+3 4C1s 4C2s 4C3s 4C4s 4C5s 4C6s 4C7s 4C8s 19 4C9s 4C10s 4C1pz 4C1py 4C1px 4C2pz 4C2py 4C2px 4C3pz 4C3py 20 4C3px 4C4pz 4C4py 4C4px 4C5pz 4C5py 4C5px 4C6pz 4C6py 4C6px 21 4C7pz 4C7py 4C7px 4C8pz 4C8py 4C8px 4C1d-2 4C1d-1 4C1d0 4C1d+1 22 4C1d+2 4C2d-2 4C2d-1 4C2d0 4C2d+1 4C2d+2 4C3d-2 4C3d-1 4C3d0 4C3d+1 23 4C3d+2 4C4d-2 4C4d-1 4C4d0 4C4d+1 4C4d+2 4C5d-2 4C5d-1 4C5d0 4C5d+1 24 4C5d+2 4C1f-3 4C1f-2 4C1f-1 4C1f0 4C1f+1 4C1f+2 4C1f+3 4C1g-4 4C1g-3 25 4C1g-2 4C1g-1 4C1g0 4C1g+1 4C1g+2 4C1g+3 4C1g+4 5H1s 5H2s 5H3s 26 5H4s 5H1pz 5H1py 5H1px 5H2pz 5H2py 5H2px 5H3pz 5H3py 5H3px 27 5H1d-2 5H1d-1 5H1d0 5H1d+1 5H1d+2 5H2d-2 5H2d-1 5H2d0 5H2d+1 5H2d+2 28 5H1f-3 5H1f-2 5H1f-1 5H1f0 5H1f+1 5H1f+2 5H1f+3 6C1s 6C2s 6C3s 29 6C4s 6C5s 6C6s 6C7s 6C8s 6C9s 6C10s 6C1pz 6C1py 6C1px 30 6C2pz 6C2py 6C2px 6C3pz 6C3py 6C3px 6C4pz 6C4py 6C4px 6C5pz 31 6C5py 6C5px 6C6pz 6C6py 6C6px 6C7pz 6C7py 6C7px 6C8pz 6C8py 32 6C8px 6C1d-2 6C1d-1 6C1d0 6C1d+1 6C1d+2 6C2d-2 6C2d-1 6C2d0 6C2d+1 33 6C2d+2 6C3d-2 6C3d-1 6C3d0 6C3d+1 6C3d+2 6C4d-2 6C4d-1 6C4d0 6C4d+1 34 6C4d+2 6C5d-2 6C5d-1 6C5d0 6C5d+1 6C5d+2 6C1f-3 6C1f-2 6C1f-1 6C1f0 35 6C1f+1 6C1f+2 6C1f+3 6C1g-4 6C1g-3 6C1g-2 6C1g-1 6C1g0 6C1g+1 6C1g+2 36 6C1g+3 6C1g+4 7O1s 7O2s 7O3s 7O4s 7O5s 7O6s 7O7s 7O8s 37 7O9s 7O10s 7O1pz 7O1py 7O1px 7O2pz 7O2py 7O2px 7O3pz 7O3py 38 7O3px 7O4pz 7O4py 7O4px 7O5pz 7O5py 7O5px 7O6pz 7O6py 7O6px 39 7O7pz 7O7py 7O7px 7O8pz 7O8py 7O8px 7O1d-2 7O1d-1 7O1d0 7O1d+1 40 7O1d+2 7O2d-2 7O2d-1 7O2d0 7O2d+1 7O2d+2 7O3d-2 7O3d-1 7O3d0 7O3d+1 41 7O3d+2 7O4d-2 7O4d-1 7O4d0 7O4d+1 7O4d+2 7O1f-3 7O1f-2 7O1f-1 7O1f0 42 7O1f+1 7O1f+2 7O1f+3 7O2f-3 7O2f-2 7O2f-1 7O2f0 7O2f+1 7O2f+2 7O2f+3 43 7O1g-4 7O1g-3 7O1g-2 7O1g-1 7O1g0 7O1g+1 7O1g+2 7O1g+3 7O1g+4 8N1s 44 8N2s 8N3s 8N4s 8N5s 8N6s 8N7s 8N8s 8N9s 8N10s 8N1pz 45 8N1py 8N1px 8N2pz 8N2py 8N2px 8N3pz 8N3py 8N3px 8N4pz 8N4py 46 8N4px 8N5pz 8N5py 8N5px 8N6pz 8N6py 8N6px 8N7pz 8N7py 8N7px 47 8N8pz 8N8py 8N8px 8N1d-2 8N1d-1 8N1d0 8N1d+1 8N1d+2 8N2d-2 8N2d-1 48 8N2d0 8N2d+1 8N2d+2 8N3d-2 8N3d-1 8N3d0 8N3d+1 8N3d+2 8N4d-2 8N4d-1 49 8N4d0 8N4d+1 8N4d+2 8N1f-3 8N1f-2 8N1f-1 8N1f0 8N1f+1 8N1f+2 8N1f+3 50 8N2f-3 8N2f-2 8N2f-1 8N2f0 8N2f+1 8N2f+2 8N2f+3 8N1g-4 8N1g-3 8N1g-2 51 8N1g-1 8N1g0 8N1g+1 8N1g+2 8N1g+3 8N1g+4 9H1s 9H2s 9H3s 9H4s 52 9H1pz 9H1py 9H1px 9H2pz 9H2py 9H2px 9H3pz 9H3py 9H3px 9H1d-2 53 9H1d-1 9H1d0 9H1d+1 9H1d+2 9H2d-2 9H2d-1 9H2d0 9H2d+1 9H2d+2 9H1f-3 54 9H1f-2 9H1f-1 9H1f0 9H1f+1 9H1f+2 9H1f+3 10C1s 10C2s 10C3s 10C4s 55 10C5s 10C6s 10C7s 10C8s 10C9s 10C10s 10C1pz 10C1py 10C1px 10C2pz 56 10C2py 10C2px 10C3pz 10C3py 10C3px 10C4pz 10C4py 10C4px 10C5pz 10C5py 57 10C5px 10C6pz 10C6py 10C6px 10C7pz 10C7py 10C7px 10C8pz 10C8py 10C8px 58 10C1d-2 10C1d-1 10C1d0 10C1d+1 10C1d+2 10C2d-2 10C2d-1 10C2d0 10C2d+1 10C2d+2 59 10C3d-2 10C3d-1 10C3d0 10C3d+1 10C3d+2 10C4d-2 10C4d-1 10C4d0 10C4d+1 10C4d+2 60 10C5d-2 10C5d-1 10C5d0 10C5d+1 10C5d+2 10C1f-3 10C1f-2 10C1f-1 10C1f0 10C1f+1 61 10C1f+2 10C1f+3 10C1g-4 10C1g-3 10C1g-2 10C1g-1 10C1g0 10C1g+1 10C1g+2 10C1g+3 62 10C1g+4 11O1s 11O2s 11O3s 11O4s 11O5s 11O6s 11O7s 11O8s 11O9s 63 11O10s 11O1pz 11O1py 11O1px 11O2pz 11O2py 11O2px 11O3pz 11O3py 11O3px 64 11O4pz 11O4py 11O4px 11O5pz 11O5py 11O5px 11O6pz 11O6py 11O6px 11O7pz 65 11O7py 11O7px 11O8pz 11O8py 11O8px 11O1d-2 11O1d-1 11O1d0 11O1d+1 11O1d+2 66 11O2d-2 11O2d-1 11O2d0 11O2d+1 11O2d+2 11O3d-2 11O3d-1 11O3d0 11O3d+1 11O3d+2 67 11O4d-2 11O4d-1 11O4d0 11O4d+1 11O4d+2 11O1f-3 11O1f-2 11O1f-1 11O1f0 11O1f+1 68 11O1f+2 11O1f+3 11O2f-3 11O2f-2 11O2f-1 11O2f0 11O2f+1 11O2f+2 11O2f+3 11O1g-4 69 11O1g-3 11O1g-2 11O1g-1 11O1g0 11O1g+1 11O1g+2 11O1g+3 11O1g+4 12H1s 12H2s 70 12H3s 12H4s 12H1pz 12H1py 12H1px 12H2pz 12H2py 12H2px 12H3pz 12H3py 71 12H3px 12H1d-2 12H1d-1 12H1d0 12H1d+1 12H1d+2 12H2d-2 12H2d-1 12H2d0 12H2d+1 72 12H2d+2 12H1f-3 12H1f-2 12H1f-1 12H1f0 12H1f+1 12H1f+2 12H1f+3 Maximum number of basis functions per shell: 25 Total number of basis functions: 728 Fitting basis set for the correlation calculation: 1 N def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] 2 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] 3 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] 4 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] 5 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] 6 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] 7 O def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] 8 N def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] 9 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] 10 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] 11 O def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] 12 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1N1s 1N2s 1N3s 1N4s 1N5s 1N6s 1N1pz 1N1py 1N1px 1N2pz 1 1N2py 1N2px 1N3pz 1N3py 1N3px 1N4pz 1N4py 1N4px 1N5pz 1N5py 2 1N5px 1N1d-2 1N1d-1 1N1d0 1N1d+1 1N1d+2 1N2d-2 1N2d-1 1N2d0 1N2d+1 3 1N2d+2 1N3d-2 1N3d-1 1N3d0 1N3d+1 1N3d+2 1N4d-2 1N4d-1 1N4d0 1N4d+1 4 1N4d+2 1N1f-3 1N1f-2 1N1f-1 1N1f0 1N1f+1 1N1f+2 1N1f+3 2C1s 2C2s 5 2C3s 2C4s 2C5s 2C6s 2C1pz 2C1py 2C1px 2C2pz 2C2py 2C2px 6 2C3pz 2C3py 2C3px 2C4pz 2C4py 2C4px 2C5pz 2C5py 2C5px 2C1d-2 7 2C1d-1 2C1d0 2C1d+1 2C1d+2 2C2d-2 2C2d-1 2C2d0 2C2d+1 2C2d+2 2C3d-2 8 2C3d-1 2C3d0 2C3d+1 2C3d+2 2C4d-2 2C4d-1 2C4d0 2C4d+1 2C4d+2 2C1f-3 9 2C1f-2 2C1f-1 2C1f0 2C1f+1 2C1f+2 2C1f+3 3H1s 3H2s 3H3s 3H1pz 10 3H1py 3H1px 3H2pz 3H2py 3H2px 3H1d-2 3H1d-1 3H1d0 3H1d+1 3H1d+2 11 4C1s 4C2s 4C3s 4C4s 4C5s 4C6s 4C1pz 4C1py 4C1px 4C2pz 12 4C2py 4C2px 4C3pz 4C3py 4C3px 4C4pz 4C4py 4C4px 4C5pz 4C5py 13 4C5px 4C1d-2 4C1d-1 4C1d0 4C1d+1 4C1d+2 4C2d-2 4C2d-1 4C2d0 4C2d+1 14 4C2d+2 4C3d-2 4C3d-1 4C3d0 4C3d+1 4C3d+2 4C4d-2 4C4d-1 4C4d0 4C4d+1 15 4C4d+2 4C1f-3 4C1f-2 4C1f-1 4C1f0 4C1f+1 4C1f+2 4C1f+3 5H1s 5H2s 16 5H3s 5H1pz 5H1py 5H1px 5H2pz 5H2py 5H2px 5H1d-2 5H1d-1 5H1d0 17 5H1d+1 5H1d+2 6C1s 6C2s 6C3s 6C4s 6C5s 6C6s 6C1pz 6C1py 18 6C1px 6C2pz 6C2py 6C2px 6C3pz 6C3py 6C3px 6C4pz 6C4py 6C4px 19 6C5pz 6C5py 6C5px 6C1d-2 6C1d-1 6C1d0 6C1d+1 6C1d+2 6C2d-2 6C2d-1 20 6C2d0 6C2d+1 6C2d+2 6C3d-2 6C3d-1 6C3d0 6C3d+1 6C3d+2 6C4d-2 6C4d-1 21 6C4d0 6C4d+1 6C4d+2 6C1f-3 6C1f-2 6C1f-1 6C1f0 6C1f+1 6C1f+2 6C1f+3 22 7O1s 7O2s 7O3s 7O4s 7O5s 7O6s 7O1pz 7O1py 7O1px 7O2pz 23 7O2py 7O2px 7O3pz 7O3py 7O3px 7O4pz 7O4py 7O4px 7O5pz 7O5py 24 7O5px 7O1d-2 7O1d-1 7O1d0 7O1d+1 7O1d+2 7O2d-2 7O2d-1 7O2d0 7O2d+1 25 7O2d+2 7O3d-2 7O3d-1 7O3d0 7O3d+1 7O3d+2 7O4d-2 7O4d-1 7O4d0 7O4d+1 26 7O4d+2 7O1f-3 7O1f-2 7O1f-1 7O1f0 7O1f+1 7O1f+2 7O1f+3 8N1s 8N2s 27 8N3s 8N4s 8N5s 8N6s 8N1pz 8N1py 8N1px 8N2pz 8N2py 8N2px 28 8N3pz 8N3py 8N3px 8N4pz 8N4py 8N4px 8N5pz 8N5py 8N5px 8N1d-2 29 8N1d-1 8N1d0 8N1d+1 8N1d+2 8N2d-2 8N2d-1 8N2d0 8N2d+1 8N2d+2 8N3d-2 30 8N3d-1 8N3d0 8N3d+1 8N3d+2 8N4d-2 8N4d-1 8N4d0 8N4d+1 8N4d+2 8N1f-3 31 8N1f-2 8N1f-1 8N1f0 8N1f+1 8N1f+2 8N1f+3 9H1s 9H2s 9H3s 9H1pz 32 9H1py 9H1px 9H2pz 9H2py 9H2px 9H1d-2 9H1d-1 9H1d0 9H1d+1 9H1d+2 33 10C1s 10C2s 10C3s 10C4s 10C5s 10C6s 10C1pz 10C1py 10C1px 10C2pz 34 10C2py 10C2px 10C3pz 10C3py 10C3px 10C4pz 10C4py 10C4px 10C5pz 10C5py 35 10C5px 10C1d-2 10C1d-1 10C1d0 10C1d+1 10C1d+2 10C2d-2 10C2d-1 10C2d0 10C2d+1 36 10C2d+2 10C3d-2 10C3d-1 10C3d0 10C3d+1 10C3d+2 10C4d-2 10C4d-1 10C4d0 10C4d+1 37 10C4d+2 10C1f-3 10C1f-2 10C1f-1 10C1f0 10C1f+1 10C1f+2 10C1f+3 11O1s 11O2s 38 11O3s 11O4s 11O5s 11O6s 11O1pz 11O1py 11O1px 11O2pz 11O2py 11O2px 39 11O3pz 11O3py 11O3px 11O4pz 11O4py 11O4px 11O5pz 11O5py 11O5px 11O1d-2 40 11O1d-1 11O1d0 11O1d+1 11O1d+2 11O2d-2 11O2d-1 11O2d0 11O2d+1 11O2d+2 11O3d-2 41 11O3d-1 11O3d0 11O3d+1 11O3d+2 11O4d-2 11O4d-1 11O4d0 11O4d+1 11O4d+2 11O1f-3 42 11O1f-2 11O1f-1 11O1f0 11O1f+1 11O1f+2 11O1f+3 12H1s 12H2s 12H3s 12H1pz 43 12H1py 12H1px 12H2pz 12H2py 12H2px 12H1d-2 12H1d-1 12H1d0 12H1d+1 12H1d+2 Maximum number of basis functions per shell: 25 Total number of basis functions: 440 Generating atomic densities for the SCF calculation... CPU time [min]: 0.033 Wall time [min]: 0.090 Character table for point group C1: E A 1 Number of basis functions per irrep: A 132 Density functional: wB97X Constructing integration grid for DFT... Angular integration grid: adaptive 590-point Lebedev quadrature Radial integration grid: Log3 quadrature Total number of grid points: 100895 Range-separation parameter: 0.3000 CPU time [min]: 5.798 Wall time [min]: 0.812 Calculation of overlap integrals... CPU time [min]: 5.816 Wall time [min]: 0.815 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.122159E-02 CPU time [min]: 5.829 Wall time [min]: 0.816 Calculation of kinetic energy integrals... CPU time [min]: 5.829 Wall time [min]: 0.816 Calculation of dipole moment integrals... CPU time [min]: 5.830 Wall time [min]: 0.816 Calculation of second moment integrals... CPU time [min]: 5.831 Wall time [min]: 0.816 Calculation of third moment integrals... CPU time [min]: 5.832 Wall time [min]: 0.817 Calculation of linear momentum integrals... CPU time [min]: 5.833 Wall time [min]: 0.817 Calculation of angular momentum integrals... CPU time [min]: 5.835 Wall time [min]: 0.817 Calculation of nuclear attraction integrals... CPU time [min]: 5.835 Wall time [min]: 0.817 Calculation of prescreening integrals... CPU time [min]: 5.889 Wall time [min]: 0.823 Calculation of two-center Coulomb integrals... 1% done. 12% done. 23% done. 35% done. 46% done. 58% done. 69% done. 81% done. 92% done. 100% done. CPU time [min]: 5.899 Wall time [min]: 0.825 Cholesky decomposition of the two-center matrix... Reciprocal of the condition number: 0.305425E-05 CPU time [min]: 5.919 Wall time [min]: 0.827 ************************ 2020-07-11 09:08:35 ************************* Executing scf... @scfsetup: integrals calculated directly mrcc/integ direct run @scfsetup: calculating on full matrices not using symmetry adapted basis @scfsetup: diis switched on @scfsetup: number of steps to extrapolate from 10 @scfsetup: tolerance in energy deviation 0.100000E-05 tolerance in density deviation 0.100000E-06 @scfsetup: maximum number of iterations: 50 @scfsetup: restricted closed shell hf calc @scfsetup: starting scf from superposition of atomic densities @scfsetup: occupation set: from initial orbitals @scfsetup: diis runs from iteration: 1 @scfsetup: diis runs to iteration: 50 @scfsetup: diis runs in every iteration Allocation of 32.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.007 Wall time [min]: 0.005 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 29. 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 0.268 Wall time [min]: 0.037 Fitting and assembly step of exchange... CPU time [min]: 0.305 Wall time [min]: 0.041 Calculation of two-electron integrals (long range)... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 0.522 Wall time [min]: 0.067 Fitting and assembly step of exchange... CPU time [min]: 0.565 Wall time [min]: 0.073 Second step of Coulomb... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 0.637 Wall time [min]: 0.082 Calculating the exchange-correlation matrix... 1.0000*HYB_GGA_XC_WB97X [au]: -37.906727034862 Exchange-correlation energy [au]: -37.906727034862 CPU time [min]: 2.284 Wall time [min]: 0.283 Coulomb energy + HF exchange [au]: 528.737734070760 Gradient norm: 1.8383E+00 RMS of difference density: 0.00940475180325 Gap [au]: 0.16599453 ALPHA OCC: 29 BETA OCC: 29 ***KOHN-SHAM ENERGY IN STEP 1 IS -413.0841991500399217 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 2.300 Wall time [min]: 0.285 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 29. 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 2.479 Wall time [min]: 0.307 Fitting and assembly step of exchange... CPU time [min]: 2.514 Wall time [min]: 0.311 Calculation of two-electron integrals (long range)... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 2.629 Wall time [min]: 0.325 Fitting and assembly step of exchange... CPU time [min]: 2.669 Wall time [min]: 0.331 Second step of Coulomb... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 2.766 Wall time [min]: 0.342 Calculating the exchange-correlation matrix... 1.0000*HYB_GGA_XC_WB97X [au]: -38.003150438524 Exchange-correlation energy [au]: -38.003150438524 CPU time [min]: 4.635 Wall time [min]: 0.567 Coulomb energy + HF exchange [au]: 533.315495452872 Gradient norm: 3.7774E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.02129920699651 RMS of difference density: 0.00406887703414 Gap [au]: 0.31838127 ALPHA OCC: 29 BETA OCC: 29 ***KOHN-SHAM ENERGY IN STEP 2 IS -413.9622523840530448 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 4.646 Wall time [min]: 0.569 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 29. 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 4.863 Wall time [min]: 0.595 Fitting and assembly step of exchange... CPU time [min]: 4.897 Wall time [min]: 0.599 Calculation of two-electron integrals (long range)... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 5.091 Wall time [min]: 0.623 Fitting and assembly step of exchange... CPU time [min]: 5.132 Wall time [min]: 0.628 Second step of Coulomb... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 5.200 Wall time [min]: 0.636 Calculating the exchange-correlation matrix... 1.0000*HYB_GGA_XC_WB97X [au]: -38.294463835530 Exchange-correlation energy [au]: -38.294463835530 CPU time [min]: 5.995 Wall time [min]: 0.736 Coulomb energy + HF exchange [au]: 535.548337629016 Gradient norm: 9.5650E-02 DIIS is running in this iteration step. RMS of [F,P]: 0.01644252565254 RMS of difference density: 0.01951718135149 Gap [au]: 0.41855768 ALPHA OCC: 29 BETA OCC: 29 ***KOHN-SHAM ENERGY IN STEP 3 IS -414.4004891093128435 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 6.000 Wall time [min]: 0.736 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 29. 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 6.108 Wall time [min]: 0.750 Fitting and assembly step of exchange... CPU time [min]: 6.144 Wall time [min]: 0.755 Calculation of two-electron integrals (long range)... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 6.322 Wall time [min]: 0.776 Fitting and assembly step of exchange... CPU time [min]: 6.363 Wall time [min]: 0.781 Second step of Coulomb... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 6.452 Wall time [min]: 0.792 Calculating the exchange-correlation matrix... 1.0000*HYB_GGA_XC_WB97X [au]: -38.539743360184 Exchange-correlation energy [au]: -38.539743360184 CPU time [min]: 7.350 Wall time [min]: 0.905 Coulomb energy + HF exchange [au]: 543.665224068477 Gradient norm: 3.8521E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.01051959007855 RMS of difference density: 0.00720623826356 Gap [au]: 0.38595970 ALPHA OCC: 29 BETA OCC: 29 ***KOHN-SHAM ENERGY IN STEP 4 IS -414.1546349940851997 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 7.355 Wall time [min]: 0.906 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 29. 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 7.467 Wall time [min]: 0.920 Fitting and assembly step of exchange... CPU time [min]: 7.504 Wall time [min]: 0.924 Calculation of two-electron integrals (long range)... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 7.639 Wall time [min]: 0.941 Fitting and assembly step of exchange... CPU time [min]: 7.677 Wall time [min]: 0.946 Second step of Coulomb... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 7.733 Wall time [min]: 0.953 Calculating the exchange-correlation matrix... 1.0000*HYB_GGA_XC_WB97X [au]: -38.373390211319 Exchange-correlation energy [au]: -38.373390211319 CPU time [min]: 8.343 Wall time [min]: 1.030 Coulomb energy + HF exchange [au]: 540.092129103208 Gradient norm: 1.0873E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.00380778599475 RMS of difference density: 0.00175573040191 Gap [au]: 0.39051993 ALPHA OCC: 29 BETA OCC: 29 ***KOHN-SHAM ENERGY IN STEP 5 IS -414.3799524176336035 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 8.346 Wall time [min]: 1.030 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 29. 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 8.457 Wall time [min]: 1.044 Fitting and assembly step of exchange... CPU time [min]: 8.495 Wall time [min]: 1.049 Calculation of two-electron integrals (long range)... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 8.589 Wall time [min]: 1.061 Fitting and assembly step of exchange... CPU time [min]: 8.629 Wall time [min]: 1.066 Second step of Coulomb... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 8.674 Wall time [min]: 1.071 Calculating the exchange-correlation matrix... 1.0000*HYB_GGA_XC_WB97X [au]: -38.275366892278 Exchange-correlation energy [au]: -38.275366892278 CPU time [min]: 9.582 Wall time [min]: 1.186 Coulomb energy + HF exchange [au]: 539.497284837757 Gradient norm: 1.2410E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.00297104139148 RMS of difference density: 0.00184928470734 Gap [au]: 0.38897849 ALPHA OCC: 29 BETA OCC: 29 ***KOHN-SHAM ENERGY IN STEP 6 IS -414.3941095324335038 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 9.587 Wall time [min]: 1.186 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 29. 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 9.700 Wall time [min]: 1.200 Fitting and assembly step of exchange... CPU time [min]: 9.737 Wall time [min]: 1.205 Calculation of two-electron integrals (long range)... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 9.919 Wall time [min]: 1.227 Fitting and assembly step of exchange... CPU time [min]: 9.960 Wall time [min]: 1.233 Second step of Coulomb... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 10.057 Wall time [min]: 1.244 Calculating the exchange-correlation matrix... 1.0000*HYB_GGA_XC_WB97X [au]: -38.263162880812 Exchange-correlation energy [au]: -38.263162880812 CPU time [min]: 11.418 Wall time [min]: 1.413 Coulomb energy + HF exchange [au]: 538.946026306871 Gradient norm: 4.5180E-02 DIIS is running in this iteration step. RMS of [F,P]: 0.00126496762404 RMS of difference density: 0.00061113765646 Gap [au]: 0.38706458 ALPHA OCC: 29 BETA OCC: 29 ***KOHN-SHAM ENERGY IN STEP 7 IS -414.4127107041106228 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 11.424 Wall time [min]: 1.414 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 29. 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 11.594 Wall time [min]: 1.435 Fitting and assembly step of exchange... CPU time [min]: 11.632 Wall time [min]: 1.439 Calculation of two-electron integrals (long range)... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 11.786 Wall time [min]: 1.458 Fitting and assembly step of exchange... CPU time [min]: 11.827 Wall time [min]: 1.463 Second step of Coulomb... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 11.906 Wall time [min]: 1.473 Calculating the exchange-correlation matrix... 1.0000*HYB_GGA_XC_WB97X [au]: -38.241060926595 Exchange-correlation energy [au]: -38.241060926595 CPU time [min]: 12.807 Wall time [min]: 1.586 Coulomb energy + HF exchange [au]: 538.610457726753 Gradient norm: 2.5706E-02 DIIS is running in this iteration step. RMS of [F,P]: 0.00063141357957 RMS of difference density: 0.00049012928529 Gap [au]: 0.38573937 ALPHA OCC: 29 BETA OCC: 29 ***KOHN-SHAM ENERGY IN STEP 8 IS -414.4161701649193219 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 12.812 Wall time [min]: 1.586 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 29. 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 12.928 Wall time [min]: 1.601 Fitting and assembly step of exchange... CPU time [min]: 12.964 Wall time [min]: 1.605 Calculation of two-electron integrals (long range)... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 13.148 Wall time [min]: 1.628 Fitting and assembly step of exchange... CPU time [min]: 13.187 Wall time [min]: 1.632 Second step of Coulomb... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 13.275 Wall time [min]: 1.643 Calculating the exchange-correlation matrix... 1.0000*HYB_GGA_XC_WB97X [au]: -38.228850300987 Exchange-correlation energy [au]: -38.228850300987 CPU time [min]: 14.906 Wall time [min]: 1.842 Coulomb energy + HF exchange [au]: 538.382443751050 Gradient norm: 8.2531E-03 DIIS is running in this iteration step. RMS of [F,P]: 0.00018929500275 RMS of difference density: 0.00020242255029 Gap [au]: 0.38500734 ALPHA OCC: 29 BETA OCC: 29 ***KOHN-SHAM ENERGY IN STEP 9 IS -414.4173469373404259 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 14.920 Wall time [min]: 1.843 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 29. 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 15.127 Wall time [min]: 1.869 Fitting and assembly step of exchange... CPU time [min]: 15.161 Wall time [min]: 1.873 Calculation of two-electron integrals (long range)... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 15.337 Wall time [min]: 1.895 Fitting and assembly step of exchange... CPU time [min]: 15.378 Wall time [min]: 1.900 Second step of Coulomb... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 15.503 Wall time [min]: 1.915 Calculating the exchange-correlation matrix... 1.0000*HYB_GGA_XC_WB97X [au]: -38.224796597663 Exchange-correlation energy [au]: -38.224796597663 CPU time [min]: 17.187 Wall time [min]: 2.122 Coulomb energy + HF exchange [au]: 538.312954823196 Gradient norm: 1.6467E-03 DIIS is running in this iteration step. RMS of [F,P]: 0.00004140290310 RMS of difference density: 0.00006116808433 Gap [au]: 0.38478832 ALPHA OCC: 29 BETA OCC: 29 ***KOHN-SHAM ENERGY IN STEP 10 IS -414.4174799755852519 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 17.195 Wall time [min]: 2.123 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 29. 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 17.364 Wall time [min]: 2.144 Fitting and assembly step of exchange... CPU time [min]: 17.398 Wall time [min]: 2.148 Calculation of two-electron integrals (long range)... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 17.585 Wall time [min]: 2.171 Fitting and assembly step of exchange... CPU time [min]: 17.623 Wall time [min]: 2.176 Second step of Coulomb... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 17.769 Wall time [min]: 2.193 Calculating the exchange-correlation matrix... 1.0000*HYB_GGA_XC_WB97X [au]: -38.223925381250 Exchange-correlation energy [au]: -38.223925381250 CPU time [min]: 19.411 Wall time [min]: 2.396 Coulomb energy + HF exchange [au]: 538.299535851707 Gradient norm: 4.3176E-04 DIIS is running in this iteration step. RMS of [F,P]: 0.00001108301310 RMS of difference density: 0.00002550206434 Gap [au]: 0.38476538 ALPHA OCC: 29 BETA OCC: 29 ***KOHN-SHAM ENERGY IN STEP 11 IS -414.4174869585004899 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 19.419 Wall time [min]: 2.397 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 29. 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 19.654 Wall time [min]: 2.426 Fitting and assembly step of exchange... CPU time [min]: 19.690 Wall time [min]: 2.430 Calculation of two-electron integrals (long range)... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 19.926 Wall time [min]: 2.459 Fitting and assembly step of exchange... CPU time [min]: 19.970 Wall time [min]: 2.464 Second step of Coulomb... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 20.124 Wall time [min]: 2.482 Calculating the exchange-correlation matrix... 1.0000*HYB_GGA_XC_WB97X [au]: -38.223553156609 Exchange-correlation energy [au]: -38.223553156609 CPU time [min]: 21.818 Wall time [min]: 2.688 Coulomb energy + HF exchange [au]: 538.292736416996 Gradient norm: 3.1972E-04 DIIS is running in this iteration step. RMS of [F,P]: 0.00000696543658 RMS of difference density: 0.00000814283325 Gap [au]: 0.38478089 ALPHA OCC: 29 BETA OCC: 29 ***KOHN-SHAM ENERGY IN STEP 12 IS -414.4174874065166705 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 21.826 Wall time [min]: 2.689 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 29. 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 22.002 Wall time [min]: 2.710 Fitting and assembly step of exchange... CPU time [min]: 22.037 Wall time [min]: 2.715 Calculation of two-electron integrals (long range)... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 22.162 Wall time [min]: 2.730 Fitting and assembly step of exchange... CPU time [min]: 22.200 Wall time [min]: 2.735 Second step of Coulomb... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 22.276 Wall time [min]: 2.744 Calculating the exchange-correlation matrix... 1.0000*HYB_GGA_XC_WB97X [au]: -38.223668349389 Exchange-correlation energy [au]: -38.223668349389 CPU time [min]: 23.230 Wall time [min]: 2.864 Coulomb energy + HF exchange [au]: 538.295287485690 Gradient norm: 6.5756E-05 DIIS is running in this iteration step. RMS of [F,P]: 0.00000143027251 RMS of difference density: 0.00000190285510 Gap [au]: 0.38477700 ALPHA OCC: 29 BETA OCC: 29 ***KOHN-SHAM ENERGY IN STEP 13 IS -414.4174875401122335 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 23.234 Wall time [min]: 2.864 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 29. 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 23.377 Wall time [min]: 2.882 Fitting and assembly step of exchange... CPU time [min]: 23.411 Wall time [min]: 2.886 Calculation of two-electron integrals (long range)... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 23.525 Wall time [min]: 2.901 Fitting and assembly step of exchange... CPU time [min]: 23.561 Wall time [min]: 2.905 Second step of Coulomb... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 23.622 Wall time [min]: 2.913 Calculating the exchange-correlation matrix... 1.0000*HYB_GGA_XC_WB97X [au]: -38.223674283463 Exchange-correlation energy [au]: -38.223674283463 CPU time [min]: 24.755 Wall time [min]: 3.054 Coulomb energy + HF exchange [au]: 538.295530452326 Gradient norm: 3.0844E-05 DIIS is running in this iteration step. RMS of [F,P]: 0.00000040069011 RMS of difference density: 0.00000080147766 Gap [au]: 0.38477451 ALPHA OCC: 29 BETA OCC: 29 ***KOHN-SHAM ENERGY IN STEP 14 IS -414.4174875471296673 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 24.760 Wall time [min]: 3.055 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 29. 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 25.044 Wall time [min]: 3.089 Fitting and assembly step of exchange... CPU time [min]: 25.076 Wall time [min]: 3.093 Calculation of two-electron integrals (long range)... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 25.195 Wall time [min]: 3.107 Fitting and assembly step of exchange... CPU time [min]: 25.231 Wall time [min]: 3.112 Second step of Coulomb... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 25.279 Wall time [min]: 3.117 Calculating the exchange-correlation matrix... 1.0000*HYB_GGA_XC_WB97X [au]: -38.223680975880 Exchange-correlation energy [au]: -38.223680975880 CPU time [min]: 26.094 Wall time [min]: 3.219 Coulomb energy + HF exchange [au]: 538.295589977943 Gradient norm: 9.0133E-06 DIIS is running in this iteration step. RMS of [F,P]: 0.00000016291671 RMS of difference density: 0.00000026515297 Gap [au]: 0.38477432 ALPHA OCC: 29 BETA OCC: 29 ***KOHN-SHAM ENERGY IN STEP 15 IS -414.4174875482874540 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 26.098 Wall time [min]: 3.220 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 29. 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 26.216 Wall time [min]: 3.234 Fitting and assembly step of exchange... CPU time [min]: 26.251 Wall time [min]: 3.239 Calculation of two-electron integrals (long range)... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 26.363 Wall time [min]: 3.253 Fitting and assembly step of exchange... CPU time [min]: 26.399 Wall time [min]: 3.257 Second step of Coulomb... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 26.470 Wall time [min]: 3.266 Calculating the exchange-correlation matrix... 1.0000*HYB_GGA_XC_WB97X [au]: -38.223677146036 Exchange-correlation energy [au]: -38.223677146036 CPU time [min]: 27.695 Wall time [min]: 3.418 Coulomb energy + HF exchange [au]: 538.295531263293 Gradient norm: 3.1455E-06 DIIS is running in this iteration step. RMS of [F,P]: 0.00000007264682 RMS of difference density: 0.00000013282989 Gap [au]: 0.38477369 ALPHA OCC: 29 BETA OCC: 29 ***KOHN-SHAM ENERGY IN STEP 16 IS -414.4174875484354743 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 27.706 Wall time [min]: 3.419 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 29. 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 27.835 Wall time [min]: 3.435 Fitting and assembly step of exchange... CPU time [min]: 27.869 Wall time [min]: 3.440 Calculation of two-electron integrals (long range)... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 28.000 Wall time [min]: 3.456 Fitting and assembly step of exchange... CPU time [min]: 28.039 Wall time [min]: 3.461 Second step of Coulomb... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 28.146 Wall time [min]: 3.473 Calculating the exchange-correlation matrix... 1.0000*HYB_GGA_XC_WB97X [au]: -38.223678019468 Exchange-correlation energy [au]: -38.223678019468 CPU time [min]: 29.775 Wall time [min]: 3.675 Coulomb energy + HF exchange [au]: 538.295548983567 Gradient norm: 1.1212E-06 DIIS is running in this iteration step. RMS of [F,P]: 0.00000002579809 RMS of difference density: 0.00000005530973 Gap [au]: 0.38477385 ALPHA OCC: 29 BETA OCC: 29 ***KOHN-SHAM ENERGY IN STEP 17 IS -414.4174875484638960 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A FINAL ALPHA OCC: 29 FINAL BETA OCC: 29 ***FINAL KOHN-SHAM ENERGY: -414.4174875484638960 [AU] Orbital energies [au]: Irrep Alpha Beta 1 A -19.185517 -19.185517 2 A -19.178718 -19.178718 3 A -14.485879 -14.485879 4 A -14.464328 -14.464328 5 A -10.430486 -10.430486 6 A -10.394930 -10.394930 7 A -10.365082 -10.365082 8 A -10.292606 -10.292606 9 A -1.205075 -1.205075 10 A -1.157008 -1.157008 11 A -1.108816 -1.108816 12 A -1.054286 -1.054286 13 A -0.932246 -0.932246 14 A -0.824539 -0.824539 15 A -0.789231 -0.789231 16 A -0.723569 -0.723569 17 A -0.687434 -0.687434 18 A -0.643965 -0.643965 19 A -0.612817 -0.612817 20 A -0.588421 -0.588421 21 A -0.562573 -0.562573 22 A -0.533591 -0.533591 23 A -0.526792 -0.526792 24 A -0.522962 -0.522962 25 A -0.486751 -0.486751 26 A -0.403765 -0.403765 27 A -0.389176 -0.389176 28 A -0.371128 -0.371128 29 A -0.351930 -0.351930 30 A 0.032843 0.032843 31 A 0.095709 0.095709 32 A 0.120872 0.120872 33 A 0.174742 0.174742 34 A 0.179255 0.179255 35 A 0.217307 0.217307 36 A 0.220317 0.220317 37 A 0.266273 0.266273 38 A 0.292079 0.292079 39 A 0.315729 0.315729 40 A 0.355612 0.355612 41 A 0.367446 0.367446 42 A 0.373779 0.373779 43 A 0.420086 0.420086 44 A 0.471250 0.471250 45 A 0.501440 0.501440 46 A 0.512130 0.512130 47 A 0.514569 0.514569 48 A 0.572568 0.572568 49 A 0.604169 0.604169 50 A 0.608487 0.608487 51 A 0.625157 0.625157 52 A 0.649288 0.649288 53 A 0.695444 0.695444 54 A 0.702345 0.702345 55 A 0.705929 0.705929 56 A 0.739286 0.739286 57 A 0.751447 0.751447 58 A 0.781013 0.781013 59 A 0.826968 0.826968 60 A 0.838118 0.838118 61 A 0.856318 0.856318 62 A 0.875229 0.875229 63 A 0.880776 0.880776 64 A 0.885212 0.885212 65 A 0.967321 0.967321 66 A 0.976844 0.976844 67 A 1.066574 1.066574 68 A 1.107788 1.107788 69 A 1.122786 1.122786 70 A 1.145274 1.145274 71 A 1.176611 1.176611 72 A 1.186924 1.186924 73 A 1.228940 1.228940 74 A 1.263863 1.263863 75 A 1.286863 1.286863 76 A 1.348529 1.348529 77 A 1.351697 1.351697 78 A 1.378737 1.378737 79 A 1.395289 1.395289 80 A 1.408199 1.408199 81 A 1.436153 1.436153 82 A 1.503814 1.503814 83 A 1.561338 1.561338 84 A 1.588615 1.588615 85 A 1.607641 1.607641 86 A 1.647156 1.647156 87 A 1.768723 1.768723 88 A 1.807187 1.807187 89 A 1.809693 1.809693 90 A 1.852389 1.852389 91 A 1.929259 1.929259 92 A 1.941341 1.941341 93 A 1.945777 1.945777 94 A 1.959669 1.959669 95 A 1.985128 1.985128 96 A 2.025419 2.025419 97 A 2.053311 2.053311 98 A 2.065917 2.065917 99 A 2.126414 2.126414 100 A 2.146196 2.146196 101 A 2.199755 2.199755 102 A 2.225019 2.225019 103 A 2.271877 2.271877 104 A 2.329311 2.329311 105 A 2.340600 2.340600 106 A 2.444775 2.444775 107 A 2.533124 2.533124 108 A 2.553649 2.553649 109 A 2.571541 2.571541 110 A 2.595538 2.595538 111 A 2.672640 2.672640 112 A 2.710493 2.710493 113 A 2.718397 2.718397 114 A 2.770598 2.770598 115 A 2.812733 2.812733 116 A 2.823291 2.823291 117 A 2.845184 2.845184 118 A 2.854949 2.854949 119 A 2.910066 2.910066 120 A 2.960361 2.960361 121 A 2.995694 2.995694 122 A 3.094470 3.094470 123 A 3.202806 3.202806 124 A 3.238083 3.238083 125 A 3.248762 3.248762 126 A 3.281046 3.281046 127 A 3.389916 3.389916 128 A 3.501612 3.501612 129 A 3.602001 3.602001 130 A 3.715213 3.715213 131 A 3.733418 3.733418 132 A 3.902183 3.902183 RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2020-07-11 09:12:16 ************************* Executing integ... Allocation of 32.0 Gbytes of memory... Basis set information: Maximum angular momentum: g Maximum number of contracted Gaussians: 10 Maximum number of primitive Gaussians: 14 Spherical harmonic GTOs are used. Conventional basis set: 1 N def2-svp [ 7s 4p 1d | 3s 2p 1d ] 2 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] 3 H def2-svp [ 4s 1p | 2s 1p ] 4 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] 5 H def2-svp [ 4s 1p | 2s 1p ] 6 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] 7 O def2-svp [ 7s 4p 1d | 3s 2p 1d ] 8 N def2-svp [ 7s 4p 1d | 3s 2p 1d ] 9 H def2-svp [ 4s 1p | 2s 1p ] 10 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] 11 O def2-svp [ 7s 4p 1d | 3s 2p 1d ] 12 H def2-svp [ 4s 1p | 2s 1p ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1N1s 1N2s 1N3s 1N1pz 1N1py 1N1px 1N2pz 1N2py 1N2px 1N1d-2 1 1N1d-1 1N1d0 1N1d+1 1N1d+2 2C1s 2C2s 2C3s 2C1pz 2C1py 2C1px 2 2C2pz 2C2py 2C2px 2C1d-2 2C1d-1 2C1d0 2C1d+1 2C1d+2 3H1s 3H2s 3 3H1pz 3H1py 3H1px 4C1s 4C2s 4C3s 4C1pz 4C1py 4C1px 4C2pz 4 4C2py 4C2px 4C1d-2 4C1d-1 4C1d0 4C1d+1 4C1d+2 5H1s 5H2s 5H1pz 5 5H1py 5H1px 6C1s 6C2s 6C3s 6C1pz 6C1py 6C1px 6C2pz 6C2py 6 6C2px 6C1d-2 6C1d-1 6C1d0 6C1d+1 6C1d+2 7O1s 7O2s 7O3s 7O1pz 7 7O1py 7O1px 7O2pz 7O2py 7O2px 7O1d-2 7O1d-1 7O1d0 7O1d+1 7O1d+2 8 8N1s 8N2s 8N3s 8N1pz 8N1py 8N1px 8N2pz 8N2py 8N2px 8N1d-2 9 8N1d-1 8N1d0 8N1d+1 8N1d+2 9H1s 9H2s 9H1pz 9H1py 9H1px 10C1s 10 10C2s 10C3s 10C1pz 10C1py 10C1px 10C2pz 10C2py 10C2px 10C1d-2 10C1d-1 11 10C1d0 10C1d+1 10C1d+2 11O1s 11O2s 11O3s 11O1pz 11O1py 11O1px 11O2pz 12 11O2py 11O2px 11O1d-2 11O1d-1 11O1d0 11O1d+1 11O1d+2 12H1s 12H2s 12H1pz 13 12H1py 12H1px Maximum number of basis functions per shell: 6 Total number of basis functions: 132 Fitting basis set for the SCF calculation: 1 N def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 2 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 3 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 4 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 5 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 6 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 7 O def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 8 N def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 9 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] 10 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 11 O def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 12 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1N1s 1N2s 1N3s 1N4s 1N5s 1N6s 1N7s 1N8s 1N9s 1N10s 1 1N1pz 1N1py 1N1px 1N2pz 1N2py 1N2px 1N3pz 1N3py 1N3px 1N4pz 2 1N4py 1N4px 1N5pz 1N5py 1N5px 1N6pz 1N6py 1N6px 1N7pz 1N7py 3 1N7px 1N8pz 1N8py 1N8px 1N1d-2 1N1d-1 1N1d0 1N1d+1 1N1d+2 1N2d-2 4 1N2d-1 1N2d0 1N2d+1 1N2d+2 1N3d-2 1N3d-1 1N3d0 1N3d+1 1N3d+2 1N4d-2 5 1N4d-1 1N4d0 1N4d+1 1N4d+2 1N1f-3 1N1f-2 1N1f-1 1N1f0 1N1f+1 1N1f+2 6 1N1f+3 1N2f-3 1N2f-2 1N2f-1 1N2f0 1N2f+1 1N2f+2 1N2f+3 1N1g-4 1N1g-3 7 1N1g-2 1N1g-1 1N1g0 1N1g+1 1N1g+2 1N1g+3 1N1g+4 2C1s 2C2s 2C3s 8 2C4s 2C5s 2C6s 2C7s 2C8s 2C9s 2C10s 2C1pz 2C1py 2C1px 9 2C2pz 2C2py 2C2px 2C3pz 2C3py 2C3px 2C4pz 2C4py 2C4px 2C5pz 10 2C5py 2C5px 2C6pz 2C6py 2C6px 2C7pz 2C7py 2C7px 2C8pz 2C8py 11 2C8px 2C1d-2 2C1d-1 2C1d0 2C1d+1 2C1d+2 2C2d-2 2C2d-1 2C2d0 2C2d+1 12 2C2d+2 2C3d-2 2C3d-1 2C3d0 2C3d+1 2C3d+2 2C4d-2 2C4d-1 2C4d0 2C4d+1 13 2C4d+2 2C5d-2 2C5d-1 2C5d0 2C5d+1 2C5d+2 2C1f-3 2C1f-2 2C1f-1 2C1f0 14 2C1f+1 2C1f+2 2C1f+3 2C1g-4 2C1g-3 2C1g-2 2C1g-1 2C1g0 2C1g+1 2C1g+2 15 2C1g+3 2C1g+4 3H1s 3H2s 3H3s 3H4s 3H1pz 3H1py 3H1px 3H2pz 16 3H2py 3H2px 3H3pz 3H3py 3H3px 3H1d-2 3H1d-1 3H1d0 3H1d+1 3H1d+2 17 3H2d-2 3H2d-1 3H2d0 3H2d+1 3H2d+2 3H1f-3 3H1f-2 3H1f-1 3H1f0 3H1f+1 18 3H1f+2 3H1f+3 4C1s 4C2s 4C3s 4C4s 4C5s 4C6s 4C7s 4C8s 19 4C9s 4C10s 4C1pz 4C1py 4C1px 4C2pz 4C2py 4C2px 4C3pz 4C3py 20 4C3px 4C4pz 4C4py 4C4px 4C5pz 4C5py 4C5px 4C6pz 4C6py 4C6px 21 4C7pz 4C7py 4C7px 4C8pz 4C8py 4C8px 4C1d-2 4C1d-1 4C1d0 4C1d+1 22 4C1d+2 4C2d-2 4C2d-1 4C2d0 4C2d+1 4C2d+2 4C3d-2 4C3d-1 4C3d0 4C3d+1 23 4C3d+2 4C4d-2 4C4d-1 4C4d0 4C4d+1 4C4d+2 4C5d-2 4C5d-1 4C5d0 4C5d+1 24 4C5d+2 4C1f-3 4C1f-2 4C1f-1 4C1f0 4C1f+1 4C1f+2 4C1f+3 4C1g-4 4C1g-3 25 4C1g-2 4C1g-1 4C1g0 4C1g+1 4C1g+2 4C1g+3 4C1g+4 5H1s 5H2s 5H3s 26 5H4s 5H1pz 5H1py 5H1px 5H2pz 5H2py 5H2px 5H3pz 5H3py 5H3px 27 5H1d-2 5H1d-1 5H1d0 5H1d+1 5H1d+2 5H2d-2 5H2d-1 5H2d0 5H2d+1 5H2d+2 28 5H1f-3 5H1f-2 5H1f-1 5H1f0 5H1f+1 5H1f+2 5H1f+3 6C1s 6C2s 6C3s 29 6C4s 6C5s 6C6s 6C7s 6C8s 6C9s 6C10s 6C1pz 6C1py 6C1px 30 6C2pz 6C2py 6C2px 6C3pz 6C3py 6C3px 6C4pz 6C4py 6C4px 6C5pz 31 6C5py 6C5px 6C6pz 6C6py 6C6px 6C7pz 6C7py 6C7px 6C8pz 6C8py 32 6C8px 6C1d-2 6C1d-1 6C1d0 6C1d+1 6C1d+2 6C2d-2 6C2d-1 6C2d0 6C2d+1 33 6C2d+2 6C3d-2 6C3d-1 6C3d0 6C3d+1 6C3d+2 6C4d-2 6C4d-1 6C4d0 6C4d+1 34 6C4d+2 6C5d-2 6C5d-1 6C5d0 6C5d+1 6C5d+2 6C1f-3 6C1f-2 6C1f-1 6C1f0 35 6C1f+1 6C1f+2 6C1f+3 6C1g-4 6C1g-3 6C1g-2 6C1g-1 6C1g0 6C1g+1 6C1g+2 36 6C1g+3 6C1g+4 7O1s 7O2s 7O3s 7O4s 7O5s 7O6s 7O7s 7O8s 37 7O9s 7O10s 7O1pz 7O1py 7O1px 7O2pz 7O2py 7O2px 7O3pz 7O3py 38 7O3px 7O4pz 7O4py 7O4px 7O5pz 7O5py 7O5px 7O6pz 7O6py 7O6px 39 7O7pz 7O7py 7O7px 7O8pz 7O8py 7O8px 7O1d-2 7O1d-1 7O1d0 7O1d+1 40 7O1d+2 7O2d-2 7O2d-1 7O2d0 7O2d+1 7O2d+2 7O3d-2 7O3d-1 7O3d0 7O3d+1 41 7O3d+2 7O4d-2 7O4d-1 7O4d0 7O4d+1 7O4d+2 7O1f-3 7O1f-2 7O1f-1 7O1f0 42 7O1f+1 7O1f+2 7O1f+3 7O2f-3 7O2f-2 7O2f-1 7O2f0 7O2f+1 7O2f+2 7O2f+3 43 7O1g-4 7O1g-3 7O1g-2 7O1g-1 7O1g0 7O1g+1 7O1g+2 7O1g+3 7O1g+4 8N1s 44 8N2s 8N3s 8N4s 8N5s 8N6s 8N7s 8N8s 8N9s 8N10s 8N1pz 45 8N1py 8N1px 8N2pz 8N2py 8N2px 8N3pz 8N3py 8N3px 8N4pz 8N4py 46 8N4px 8N5pz 8N5py 8N5px 8N6pz 8N6py 8N6px 8N7pz 8N7py 8N7px 47 8N8pz 8N8py 8N8px 8N1d-2 8N1d-1 8N1d0 8N1d+1 8N1d+2 8N2d-2 8N2d-1 48 8N2d0 8N2d+1 8N2d+2 8N3d-2 8N3d-1 8N3d0 8N3d+1 8N3d+2 8N4d-2 8N4d-1 49 8N4d0 8N4d+1 8N4d+2 8N1f-3 8N1f-2 8N1f-1 8N1f0 8N1f+1 8N1f+2 8N1f+3 50 8N2f-3 8N2f-2 8N2f-1 8N2f0 8N2f+1 8N2f+2 8N2f+3 8N1g-4 8N1g-3 8N1g-2 51 8N1g-1 8N1g0 8N1g+1 8N1g+2 8N1g+3 8N1g+4 9H1s 9H2s 9H3s 9H4s 52 9H1pz 9H1py 9H1px 9H2pz 9H2py 9H2px 9H3pz 9H3py 9H3px 9H1d-2 53 9H1d-1 9H1d0 9H1d+1 9H1d+2 9H2d-2 9H2d-1 9H2d0 9H2d+1 9H2d+2 9H1f-3 54 9H1f-2 9H1f-1 9H1f0 9H1f+1 9H1f+2 9H1f+3 10C1s 10C2s 10C3s 10C4s 55 10C5s 10C6s 10C7s 10C8s 10C9s 10C10s 10C1pz 10C1py 10C1px 10C2pz 56 10C2py 10C2px 10C3pz 10C3py 10C3px 10C4pz 10C4py 10C4px 10C5pz 10C5py 57 10C5px 10C6pz 10C6py 10C6px 10C7pz 10C7py 10C7px 10C8pz 10C8py 10C8px 58 10C1d-2 10C1d-1 10C1d0 10C1d+1 10C1d+2 10C2d-2 10C2d-1 10C2d0 10C2d+1 10C2d+2 59 10C3d-2 10C3d-1 10C3d0 10C3d+1 10C3d+2 10C4d-2 10C4d-1 10C4d0 10C4d+1 10C4d+2 60 10C5d-2 10C5d-1 10C5d0 10C5d+1 10C5d+2 10C1f-3 10C1f-2 10C1f-1 10C1f0 10C1f+1 61 10C1f+2 10C1f+3 10C1g-4 10C1g-3 10C1g-2 10C1g-1 10C1g0 10C1g+1 10C1g+2 10C1g+3 62 10C1g+4 11O1s 11O2s 11O3s 11O4s 11O5s 11O6s 11O7s 11O8s 11O9s 63 11O10s 11O1pz 11O1py 11O1px 11O2pz 11O2py 11O2px 11O3pz 11O3py 11O3px 64 11O4pz 11O4py 11O4px 11O5pz 11O5py 11O5px 11O6pz 11O6py 11O6px 11O7pz 65 11O7py 11O7px 11O8pz 11O8py 11O8px 11O1d-2 11O1d-1 11O1d0 11O1d+1 11O1d+2 66 11O2d-2 11O2d-1 11O2d0 11O2d+1 11O2d+2 11O3d-2 11O3d-1 11O3d0 11O3d+1 11O3d+2 67 11O4d-2 11O4d-1 11O4d0 11O4d+1 11O4d+2 11O1f-3 11O1f-2 11O1f-1 11O1f0 11O1f+1 68 11O1f+2 11O1f+3 11O2f-3 11O2f-2 11O2f-1 11O2f0 11O2f+1 11O2f+2 11O2f+3 11O1g-4 69 11O1g-3 11O1g-2 11O1g-1 11O1g0 11O1g+1 11O1g+2 11O1g+3 11O1g+4 12H1s 12H2s 70 12H3s 12H4s 12H1pz 12H1py 12H1px 12H2pz 12H2py 12H2px 12H3pz 12H3py 71 12H3px 12H1d-2 12H1d-1 12H1d0 12H1d+1 12H1d+2 12H2d-2 12H2d-1 12H2d0 12H2d+1 72 12H2d+2 12H1f-3 12H1f-2 12H1f-1 12H1f0 12H1f+1 12H1f+2 12H1f+3 Maximum number of basis functions per shell: 25 Total number of basis functions: 728 Fitting basis set for the correlation calculation: 1 N def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] 2 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] 3 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] 4 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] 5 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] 6 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] 7 O def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] 8 N def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] 9 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] 10 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] 11 O def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] 12 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1N1s 1N2s 1N3s 1N4s 1N5s 1N6s 1N1pz 1N1py 1N1px 1N2pz 1 1N2py 1N2px 1N3pz 1N3py 1N3px 1N4pz 1N4py 1N4px 1N5pz 1N5py 2 1N5px 1N1d-2 1N1d-1 1N1d0 1N1d+1 1N1d+2 1N2d-2 1N2d-1 1N2d0 1N2d+1 3 1N2d+2 1N3d-2 1N3d-1 1N3d0 1N3d+1 1N3d+2 1N4d-2 1N4d-1 1N4d0 1N4d+1 4 1N4d+2 1N1f-3 1N1f-2 1N1f-1 1N1f0 1N1f+1 1N1f+2 1N1f+3 2C1s 2C2s 5 2C3s 2C4s 2C5s 2C6s 2C1pz 2C1py 2C1px 2C2pz 2C2py 2C2px 6 2C3pz 2C3py 2C3px 2C4pz 2C4py 2C4px 2C5pz 2C5py 2C5px 2C1d-2 7 2C1d-1 2C1d0 2C1d+1 2C1d+2 2C2d-2 2C2d-1 2C2d0 2C2d+1 2C2d+2 2C3d-2 8 2C3d-1 2C3d0 2C3d+1 2C3d+2 2C4d-2 2C4d-1 2C4d0 2C4d+1 2C4d+2 2C1f-3 9 2C1f-2 2C1f-1 2C1f0 2C1f+1 2C1f+2 2C1f+3 3H1s 3H2s 3H3s 3H1pz 10 3H1py 3H1px 3H2pz 3H2py 3H2px 3H1d-2 3H1d-1 3H1d0 3H1d+1 3H1d+2 11 4C1s 4C2s 4C3s 4C4s 4C5s 4C6s 4C1pz 4C1py 4C1px 4C2pz 12 4C2py 4C2px 4C3pz 4C3py 4C3px 4C4pz 4C4py 4C4px 4C5pz 4C5py 13 4C5px 4C1d-2 4C1d-1 4C1d0 4C1d+1 4C1d+2 4C2d-2 4C2d-1 4C2d0 4C2d+1 14 4C2d+2 4C3d-2 4C3d-1 4C3d0 4C3d+1 4C3d+2 4C4d-2 4C4d-1 4C4d0 4C4d+1 15 4C4d+2 4C1f-3 4C1f-2 4C1f-1 4C1f0 4C1f+1 4C1f+2 4C1f+3 5H1s 5H2s 16 5H3s 5H1pz 5H1py 5H1px 5H2pz 5H2py 5H2px 5H1d-2 5H1d-1 5H1d0 17 5H1d+1 5H1d+2 6C1s 6C2s 6C3s 6C4s 6C5s 6C6s 6C1pz 6C1py 18 6C1px 6C2pz 6C2py 6C2px 6C3pz 6C3py 6C3px 6C4pz 6C4py 6C4px 19 6C5pz 6C5py 6C5px 6C1d-2 6C1d-1 6C1d0 6C1d+1 6C1d+2 6C2d-2 6C2d-1 20 6C2d0 6C2d+1 6C2d+2 6C3d-2 6C3d-1 6C3d0 6C3d+1 6C3d+2 6C4d-2 6C4d-1 21 6C4d0 6C4d+1 6C4d+2 6C1f-3 6C1f-2 6C1f-1 6C1f0 6C1f+1 6C1f+2 6C1f+3 22 7O1s 7O2s 7O3s 7O4s 7O5s 7O6s 7O1pz 7O1py 7O1px 7O2pz 23 7O2py 7O2px 7O3pz 7O3py 7O3px 7O4pz 7O4py 7O4px 7O5pz 7O5py 24 7O5px 7O1d-2 7O1d-1 7O1d0 7O1d+1 7O1d+2 7O2d-2 7O2d-1 7O2d0 7O2d+1 25 7O2d+2 7O3d-2 7O3d-1 7O3d0 7O3d+1 7O3d+2 7O4d-2 7O4d-1 7O4d0 7O4d+1 26 7O4d+2 7O1f-3 7O1f-2 7O1f-1 7O1f0 7O1f+1 7O1f+2 7O1f+3 8N1s 8N2s 27 8N3s 8N4s 8N5s 8N6s 8N1pz 8N1py 8N1px 8N2pz 8N2py 8N2px 28 8N3pz 8N3py 8N3px 8N4pz 8N4py 8N4px 8N5pz 8N5py 8N5px 8N1d-2 29 8N1d-1 8N1d0 8N1d+1 8N1d+2 8N2d-2 8N2d-1 8N2d0 8N2d+1 8N2d+2 8N3d-2 30 8N3d-1 8N3d0 8N3d+1 8N3d+2 8N4d-2 8N4d-1 8N4d0 8N4d+1 8N4d+2 8N1f-3 31 8N1f-2 8N1f-1 8N1f0 8N1f+1 8N1f+2 8N1f+3 9H1s 9H2s 9H3s 9H1pz 32 9H1py 9H1px 9H2pz 9H2py 9H2px 9H1d-2 9H1d-1 9H1d0 9H1d+1 9H1d+2 33 10C1s 10C2s 10C3s 10C4s 10C5s 10C6s 10C1pz 10C1py 10C1px 10C2pz 34 10C2py 10C2px 10C3pz 10C3py 10C3px 10C4pz 10C4py 10C4px 10C5pz 10C5py 35 10C5px 10C1d-2 10C1d-1 10C1d0 10C1d+1 10C1d+2 10C2d-2 10C2d-1 10C2d0 10C2d+1 36 10C2d+2 10C3d-2 10C3d-1 10C3d0 10C3d+1 10C3d+2 10C4d-2 10C4d-1 10C4d0 10C4d+1 37 10C4d+2 10C1f-3 10C1f-2 10C1f-1 10C1f0 10C1f+1 10C1f+2 10C1f+3 11O1s 11O2s 38 11O3s 11O4s 11O5s 11O6s 11O1pz 11O1py 11O1px 11O2pz 11O2py 11O2px 39 11O3pz 11O3py 11O3px 11O4pz 11O4py 11O4px 11O5pz 11O5py 11O5px 11O1d-2 40 11O1d-1 11O1d0 11O1d+1 11O1d+2 11O2d-2 11O2d-1 11O2d0 11O2d+1 11O2d+2 11O3d-2 41 11O3d-1 11O3d0 11O3d+1 11O3d+2 11O4d-2 11O4d-1 11O4d0 11O4d+1 11O4d+2 11O1f-3 42 11O1f-2 11O1f-1 11O1f0 11O1f+1 11O1f+2 11O1f+3 12H1s 12H2s 12H3s 12H1pz 43 12H1py 12H1px 12H2pz 12H2py 12H2px 12H1d-2 12H1d-1 12H1d0 12H1d+1 12H1d+2 Maximum number of basis functions per shell: 25 Total number of basis functions: 440 Calculation of prescreening integrals... CPU time [min]: 0.032 Wall time [min]: 0.008 Calculation of two-center Coulomb integrals... 1% done. 12% done. 23% done. 35% done. 49% done. 64% done. 76% done. 91% done. 100% done. CPU time [min]: 0.039 Wall time [min]: 0.009 Cholesky decomposition of the inverse of the two-center matrix... CPU time [min]: 0.043 Wall time [min]: 0.009 Calculation of three-center Coulomb integrals... 1% done. 13% done. 25% done. 37% done. 51% done. 67% done. 85% done. 96% done. 100% done. CPU time [min]: 0.410 Wall time [min]: 0.054 ************************ 2020-07-11 09:12:19 ************************* Executing drpa... Three-index integral transformation Allocation of 32.0 Gbytes of memory... Calculating (ai|P) and (ij|P) integrals... Number of integral batches: 1 Occupied indices per batch: 21 Transforming integrals of batch 1... CPU time [min]: 0.009 Wall time [min]: 0.005 ************************ 2020-07-11 09:12:19 ************************* Executing cis... Allocation of 32.0 Gbytes of memory... ADC(2)+LR-CIS+cialg=disk is not available! Fatal error in exec cis. Program will stop. ************************ 2020-07-11 09:12:19 ************************* Error at the termination of mrcc. **********************************************************************