********************************************************************** 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 ************************ 2021-02-28 15:12:33 ************************* Executing minp... Reading input from MINP... Input file: agrid=LD0590 basis=def2-QZVPPD grtol=15 calc=SCF dft=PBE0 charge=0 mult=2 mem=10GB unit=angs geom=xyz 3 0 2 Cl 0.0000000000 0.0000000000 0.0000000000 O 0.0000000000 0.0000000000 2.0323055400 O 1.0916052500 0.0000000000 2.5499087976 Checking keyword combinations... Keywords: active=none agrid=ld0590 basis=def2-qzvppd basis_sm=none basopt=off bfbasis=none bfgsmem=10 bfgstol=1.0d-3 bpcompo=0.985 bpcompv=0.98 bpdfo=0.985 bpocc=0.985 bppdo=0.985 bppdv=0.98 bpedo=0.985 bpedv=0.98 calc=scf ccmaxit=50 ccprog=mrcc 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=none dfbasis_scf=auto dfintran=ovirt dft=pbe0 dhexc=adc(2) diag=david docc= domrad=10.d0 drpaalg=fit dual=off ecp=auto edisp=off 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=15 hamilton=dc iface=none intalg=auto itol=10 laptol=1.d-2 lccoporder=trffirst lcorthr=normal lccrest=off lmp2dens=on lnoepso=0.d0 lnoepsv=1e-6 localcc=off localcorrsymm=off locintrf=disk mact= maxact=off maxdim=100 maxex=0 maxmicroit=100 mcscfiguess=hf mem=10gb molden=on mpitasks=1 mulmet=0 mult=2 nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe naftyp= nchol=auto ndeps=1e-3 nstate=1 nsing=0 ntrip=0 occ= oniom=off oniom_eechg=off oniom_pcm=off optalg= optmaxit=50 optetol=1e-6 optex= 0 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=off 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=6 scfext=10 scfguessdens= scfiguess=sad scflshift=off scfmaxit=50 scftype=uhf scftol=6 scspe=1.d0 scsph=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 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 ************************ 2021-02-28 15:12:34 ************************* Executing integ... Allocation of 10.0 Gbytes of memory... Number of atoms: 3 Charge: 0 Number of electrons: 33 Number of core electrons: 14 Spin multiplicity: 2 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 Cl 0.00000000 0.00000000 0.00000000 34.968853 17 2 O 0.00000000 0.00000000 3.84050087 15.994915 8 3 O 2.06283496 0.00000000 4.81862927 15.994915 8 This molecule is an asymmetric top. This molecule is planar. Rotational constants [cm-1]: 2.502266714604 0.172707748277 0.161557000212 Point group: Cs Computational point group: Cs Cartesian coordinates in standard orientation [bohr] 1 Cl -0.00000000 -2.12215326 -0.13361151 2 O 0.00000000 1.55049236 0.98938497 3 O -0.00000000 3.08906131 -0.69727706 Nuclear repulsion energy [au]: 89.391740152412 Basis set information: Maximum angular momentum: g Maximum number of contracted Gaussians: 14 Maximum number of primitive Gaussians: 21 Spherical harmonic GTOs are used. Conventional basis set: 1 Cl def2-qzvppd [ 21s 15p 5d 2f 1g | 10s 7p 5d 2f 1g ] 2 O def2-qzvppd [ 16s 9p 4d 2f 1g | 8s 5p 4d 2f 1g ] 3 O def2-qzvppd [ 16s 9p 4d 2f 1g | 8s 5p 4d 2f 1g ] Total number of basis functions: 211 Fitting basis set for the SCF calculation: 1 Cl def2-qzvppd-ri-jk [ 17s 13p 11d 4f 1g | 14s 12p 10d 4f 1g ] 2 O def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 5d 2f 1g ] 3 O def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 5d 2f 1g ] Total number of basis functions: 309 Generating atomic densities for the SCF calculation... CPU time [min]: 0.003 Wall time [min]: 0.004 Character table for point group Cs: E Qh A' 1 1 A" 1 -1 Number of basis functions per irrep: A' 138 A" 73 Density functional: PBE hybrid functional (PBE0) Constructing integration grid for DFT... Angular integration grid: 590-point Lebedev quadrature Radial integration grid: Log3 quadrature Total number of grid points: 301609 CPU time [min]: 0.009 Wall time [min]: 0.010 Calculation of overlap integrals... CPU time [min]: 0.009 Wall time [min]: 0.010 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.105650E-03 CPU time [min]: 0.009 Wall time [min]: 0.010 Calculation of kinetic energy integrals... CPU time [min]: 0.009 Wall time [min]: 0.010 Calculation of nuclear attraction integrals... CPU time [min]: 0.009 Wall time [min]: 0.010 Calculation of prescreening integrals... CPU time [min]: 0.023 Wall time [min]: 0.024 Calculation of two-center Coulomb integrals... 3% done. 17% done. 32% done. 48% done. 71% done. 86% done. 100% done. CPU time [min]: 0.023 Wall time [min]: 0.024 Calculation of inverse square root of the two-center integral matrix... CPU time [min]: 0.023 Wall time [min]: 0.024 Calculation of three-center Coulomb integrals... 2% done. 14% done. 34% done. 47% done. 63% done. 79% done. 92% done. 100% done. CPU time [min]: 0.029 Wall time [min]: 0.031 ************************ 2021-02-28 15:12:36 ************************* Executing scf... Allocation of 10.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.002 Wall time [min]: 0.003 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.006 Wall time [min]: 0.006 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -33.671624605792 CPU time [min]: 0.085 Wall time [min]: 0.086 RMS of alpha difference density: 0.00159480955777 RMS of beta difference density: 0.00163777469793 Gap [au]: 0.00368833 ALPHA OCC: 13 4 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 1 IS -609.6273177757452686 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.085 Wall time [min]: 0.086 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.090 Wall time [min]: 0.090 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -33.854449637703 CPU time [min]: 0.172 Wall time [min]: 0.172 RMS of [F,P]: 0.01124086601458 RMS of alpha difference density: 0.00068065010838 RMS of beta difference density: 0.00068413211354 Gap [au]: 0.03561631 ALPHA OCC: 13 4 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 2 IS -610.0536339013640372 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.172 Wall time [min]: 0.173 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.176 Wall time [min]: 0.177 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -33.921891810804 CPU time [min]: 0.260 Wall time [min]: 0.261 RMS of [F,P]: 0.00768855880667 RMS of alpha difference density: 0.00049058179216 RMS of beta difference density: 0.00050978521272 Gap [au]: 0.00649131 ALPHA OCC: 13 4 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 3 IS -610.1697549823594500 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.261 Wall time [min]: 0.261 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.265 Wall time [min]: 0.266 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -33.915641945234 CPU time [min]: 0.345 Wall time [min]: 0.346 RMS of [F,P]: 0.00570274913731 RMS of alpha difference density: 0.17965192359173 RMS of beta difference density: 0.18112147151566 Gap [au]: 0.00652917 ALPHA OCC: 14 3 BETA OCC: 14 2 ***KOHN-SHAM ENERGY IN STEP 4 IS -610.1912477755272448 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.346 Wall time [min]: 0.347 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.350 Wall time [min]: 0.351 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.278151630675 CPU time [min]: 0.435 Wall time [min]: 0.436 RMS of [F,P]: 0.01245761363508 RMS of alpha difference density: 0.00026432967038 RMS of beta difference density: 0.00455720370892 Gap [au]: 0.00452174 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 5 IS -612.3566399286800106 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.436 Wall time [min]: 0.437 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.440 Wall time [min]: 0.441 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.189942001883 CPU time [min]: 0.516 Wall time [min]: 0.517 RMS of [F,P]: 0.00900138613649 RMS of alpha difference density: 0.00017739701134 RMS of beta difference density: 0.00012320047921 Gap [au]: 0.01234497 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 6 IS -612.8537099588395449 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.516 Wall time [min]: 0.517 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.520 Wall time [min]: 0.521 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.184791544238 CPU time [min]: 0.602 Wall time [min]: 0.604 RMS of [F,P]: 0.00869777146131 RMS of alpha difference density: 0.00152545752959 RMS of beta difference density: 0.00167762988892 Gap [au]: 0.02106727 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 7 IS -612.8940240725880813 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.602 Wall time [min]: 0.604 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.606 Wall time [min]: 0.608 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.195105086905 CPU time [min]: 0.688 Wall time [min]: 0.689 RMS of [F,P]: 0.00884114428125 RMS of alpha difference density: 0.00025415178390 RMS of beta difference density: 0.00020082192997 Gap [au]: 0.02090509 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 8 IS -612.9031332622646460 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.688 Wall time [min]: 0.690 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.693 Wall time [min]: 0.695 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.190771701258 CPU time [min]: 0.773 Wall time [min]: 0.775 RMS of [F,P]: 0.00882114552404 RMS of alpha difference density: 0.00019856331241 RMS of beta difference density: 0.00038814684527 Gap [au]: 0.02917761 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 9 IS -612.9149792121289693 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.773 Wall time [min]: 0.775 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.777 Wall time [min]: 0.779 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.177338054998 CPU time [min]: 0.856 Wall time [min]: 0.858 RMS of [F,P]: 0.00832182980252 RMS of alpha difference density: 0.00012188202901 RMS of beta difference density: 0.00033377835065 Gap [au]: 0.02853539 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 10 IS -612.9692455649358180 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.856 Wall time [min]: 0.858 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.860 Wall time [min]: 0.862 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.183160167173 CPU time [min]: 0.940 Wall time [min]: 0.943 RMS of [F,P]: 0.00868288457622 RMS of alpha difference density: 0.00000950979361 RMS of beta difference density: 0.00001599836176 Gap [au]: 0.02872784 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 11 IS -612.9311059718310162 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.941 Wall time [min]: 0.943 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.945 Wall time [min]: 0.947 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.183476899767 CPU time [min]: 1.028 Wall time [min]: 1.030 RMS of [F,P]: 0.00868307826736 RMS of alpha difference density: 0.00182337041995 RMS of beta difference density: 0.00086763131229 Gap [au]: 0.03909528 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 12 IS -612.9307428538024851 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 1.028 Wall time [min]: 1.030 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.032 Wall time [min]: 1.034 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.115967686815 CPU time [min]: 1.112 Wall time [min]: 1.114 RMS of [F,P]: 0.00555039970700 RMS of alpha difference density: 0.00195178254401 RMS of beta difference density: 0.00161050721347 Gap [au]: 0.10173624 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 13 IS -613.2278947770062132 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 1.112 Wall time [min]: 1.115 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.116 Wall time [min]: 1.119 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.108253483018 CPU time [min]: 1.195 Wall time [min]: 1.198 RMS of [F,P]: 0.00132816840437 RMS of alpha difference density: 0.00169948712869 RMS of beta difference density: 0.00198070226800 Gap [au]: 0.11391778 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 14 IS -613.4013974860192775 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 1.196 Wall time [min]: 1.199 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.200 Wall time [min]: 1.203 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.132720402416 CPU time [min]: 1.280 Wall time [min]: 1.283 RMS of [F,P]: 0.00082236993327 RMS of alpha difference density: 0.00043196907309 RMS of beta difference density: 0.00022435742749 Gap [au]: 0.13390435 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 15 IS -613.4081587090672656 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 1.280 Wall time [min]: 1.284 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.285 Wall time [min]: 1.288 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.130418669401 CPU time [min]: 1.368 Wall time [min]: 1.371 RMS of [F,P]: 0.00020985241570 RMS of alpha difference density: 0.00038701346555 RMS of beta difference density: 0.00041299317828 Gap [au]: 0.14088715 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 16 IS -613.4129231324245666 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 1.368 Wall time [min]: 1.371 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.372 Wall time [min]: 1.375 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.130300305574 CPU time [min]: 1.450 Wall time [min]: 1.454 RMS of [F,P]: 0.00005301684305 RMS of alpha difference density: 0.00009223338050 RMS of beta difference density: 0.00009239932800 Gap [au]: 0.14268221 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 17 IS -613.4132305182811251 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 1.450 Wall time [min]: 1.454 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.454 Wall time [min]: 1.458 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.133844298013 CPU time [min]: 1.524 Wall time [min]: 1.528 RMS of [F,P]: 0.00003980841685 RMS of alpha difference density: 0.00001621300232 RMS of beta difference density: 0.00001977062203 Gap [au]: 0.14215038 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 18 IS -613.4132653893896077 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 1.524 Wall time [min]: 1.528 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.528 Wall time [min]: 1.532 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.133186674928 CPU time [min]: 1.608 Wall time [min]: 1.612 RMS of [F,P]: 0.00001513706952 RMS of alpha difference density: 0.00001300976779 RMS of beta difference density: 0.00002540135195 Gap [au]: 0.14242407 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 19 IS -613.4132774904746839 [AU] ====================================================================== ITERATION STEP 20 CPU time [min]: 1.608 Wall time [min]: 1.612 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.612 Wall time [min]: 1.616 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.133280168319 CPU time [min]: 1.691 Wall time [min]: 1.695 RMS of [F,P]: 0.00000972236597 RMS of alpha difference density: 0.00001381997325 RMS of beta difference density: 0.00002561449783 Gap [au]: 0.14274712 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 20 IS -613.4132844592070342 [AU] ====================================================================== ITERATION STEP 21 CPU time [min]: 1.691 Wall time [min]: 1.695 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.695 Wall time [min]: 1.699 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.133490560961 CPU time [min]: 1.774 Wall time [min]: 1.779 RMS of [F,P]: 0.00000366478413 RMS of alpha difference density: 0.00000416958776 RMS of beta difference density: 0.00000886032576 Gap [au]: 0.14271853 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 21 IS -613.4132871207364133 [AU] ====================================================================== ITERATION STEP 22 CPU time [min]: 1.775 Wall time [min]: 1.779 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.779 Wall time [min]: 1.783 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.133516820211 CPU time [min]: 1.858 Wall time [min]: 1.862 RMS of [F,P]: 0.00000257290842 RMS of alpha difference density: 0.00000367699246 RMS of beta difference density: 0.00000756917086 Gap [au]: 0.14275383 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 22 IS -613.4132876568210122 [AU] ====================================================================== ITERATION STEP 23 CPU time [min]: 1.858 Wall time [min]: 1.862 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.862 Wall time [min]: 1.866 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.133530295993 CPU time [min]: 1.942 Wall time [min]: 1.946 RMS of [F,P]: 0.00000074281825 RMS of alpha difference density: 0.00000072085365 RMS of beta difference density: 0.00000217801321 Gap [au]: 0.14275963 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 23 IS -613.4132878302174277 [AU] ====================================================================== ITERATION STEP 24 CPU time [min]: 1.942 Wall time [min]: 1.947 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.946 Wall time [min]: 1.951 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.133536148877 CPU time [min]: 2.025 Wall time [min]: 2.030 RMS of [F,P]: 0.00000049364059 RMS of alpha difference density: 0.00000059216015 RMS of beta difference density: 0.00000165121962 Gap [au]: 0.14275921 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 24 IS -613.4132878621080636 [AU] ====================================================================== ITERATION STEP 25 CPU time [min]: 2.025 Wall time [min]: 2.030 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 2.029 Wall time [min]: 2.034 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.133532649040 CPU time [min]: 2.107 Wall time [min]: 2.112 RMS of [F,P]: 0.00000028707730 RMS of alpha difference density: 0.00000066144413 RMS of beta difference density: 0.00000172173412 Gap [au]: 0.14275747 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 25 IS -613.4132878798333195 [AU] ====================================================================== ITERATION STEP 26 CPU time [min]: 2.108 Wall time [min]: 2.113 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 2.112 Wall time [min]: 2.116 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.133528867930 CPU time [min]: 2.191 Wall time [min]: 2.196 RMS of [F,P]: 0.00000012884597 RMS of alpha difference density: 0.00000022798059 RMS of beta difference density: 0.00000065878554 Gap [au]: 0.14275714 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 26 IS -613.4132878894154146 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A' A" FINAL ALPHA OCC: 14 3 FINAL BETA OCC: 13 3 ***FINAL KOHN-SHAM ENERGY: -613.4132878894154146 [AU] Expectation value of S^2: 0.8051 Average multiplicity: 2.0544 RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2021-02-28 15:14:48 ************************* Normal termination of mrcc. **********************************************************************