********************************************************************** 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 ************************ 2021-02-05 00:29:05 ************************* 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 ************************ 2021-02-05 00:29:05 ************************* 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]: 0.008 Wall time [min]: 0.074 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: 144362 CPU time [min]: 0.014 Wall time [min]: 0.080 Calculation of overlap integrals... CPU time [min]: 0.014 Wall time [min]: 0.080 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.105650E-03 CPU time [min]: 0.015 Wall time [min]: 0.081 Calculation of kinetic energy integrals... CPU time [min]: 0.015 Wall time [min]: 0.081 Calculation of nuclear attraction integrals... CPU time [min]: 0.015 Wall time [min]: 0.081 Calculation of prescreening integrals... CPU time [min]: 0.045 Wall time [min]: 0.112 Calculation of two-center Coulomb integrals... 3% done. 17% done. 32% done. 48% done. 71% done. 86% done. 100% done. CPU time [min]: 0.046 Wall time [min]: 0.112 Calculation of inverse square root of the two-center integral matrix... CPU time [min]: 0.047 Wall time [min]: 0.113 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]: 0.061 Wall time [min]: 0.127 ************************ 2021-02-05 00:29:13 ************************* Executing scf... Allocation of 10.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.007 Wall time [min]: 0.007 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.015 Wall time [min]: 0.015 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -33.671624634721 CPU time [min]: 0.107 Wall time [min]: 0.108 RMS of alpha difference density: 0.00159481039589 RMS of beta difference density: 0.00163777476559 Gap [au]: 0.00368833 ALPHA OCC: 13 4 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 1 IS -609.6273177973266684 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.109 Wall time [min]: 0.109 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.119 Wall time [min]: 0.119 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -33.854449645631 CPU time [min]: 0.215 Wall time [min]: 0.216 RMS of [F,P]: 0.01124086595415 RMS of alpha difference density: 0.00068065004062 RMS of beta difference density: 0.00068413239454 Gap [au]: 0.03561631 ALPHA OCC: 13 4 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 2 IS -610.0536338983436053 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.217 Wall time [min]: 0.217 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.227 Wall time [min]: 0.227 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -33.921891810072 CPU time [min]: 0.327 Wall time [min]: 0.327 RMS of [F,P]: 0.00768855878387 RMS of alpha difference density: 0.00049058134952 RMS of beta difference density: 0.00050978483530 Gap [au]: 0.00649131 ALPHA OCC: 13 4 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 3 IS -610.1697549747614175 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.328 Wall time [min]: 0.329 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.339 Wall time [min]: 0.339 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -33.915641942370 CPU time [min]: 0.440 Wall time [min]: 0.442 RMS of [F,P]: 0.00570274911450 RMS of alpha difference density: 0.17965186798665 RMS of beta difference density: 0.18112142557232 Gap [au]: 0.00652917 ALPHA OCC: 14 3 BETA OCC: 14 2 ***KOHN-SHAM ENERGY IN STEP 4 IS -610.1912477667217445 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.442 Wall time [min]: 0.443 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.453 Wall time [min]: 0.454 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.278151551177 CPU time [min]: 0.555 Wall time [min]: 0.557 RMS of [F,P]: 0.01245761073086 RMS of alpha difference density: 0.00026432944668 RMS of beta difference density: 0.00455720270708 Gap [au]: 0.00452174 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 5 IS -612.3566397658731830 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.556 Wall time [min]: 0.558 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.567 Wall time [min]: 0.569 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.189941825723 CPU time [min]: 0.670 Wall time [min]: 0.673 RMS of [F,P]: 0.00900138206517 RMS of alpha difference density: 0.00017739917376 RMS of beta difference density: 0.00012319865985 Gap [au]: 0.01234497 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 6 IS -612.8537097285416166 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.671 Wall time [min]: 0.674 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.682 Wall time [min]: 0.685 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.184791347485 CPU time [min]: 0.790 Wall time [min]: 0.792 RMS of [F,P]: 0.00869776674254 RMS of alpha difference density: 0.00152538556223 RMS of beta difference density: 0.00167753508482 Gap [au]: 0.02106735 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 7 IS -612.8940238911129654 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.791 Wall time [min]: 0.793 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.803 Wall time [min]: 0.806 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.195104889248 CPU time [min]: 0.912 Wall time [min]: 0.915 RMS of [F,P]: 0.00884113679236 RMS of alpha difference density: 0.00025415261524 RMS of beta difference density: 0.00020083403546 Gap [au]: 0.02090517 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 8 IS -612.9031334042169874 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.913 Wall time [min]: 0.916 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.924 Wall time [min]: 0.927 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.190771474833 CPU time [min]: 1.035 Wall time [min]: 1.037 RMS of [F,P]: 0.00882113718250 RMS of alpha difference density: 0.00019857340500 RMS of beta difference density: 0.00038815387133 Gap [au]: 0.02917762 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 9 IS -612.9149794329996439 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 1.036 Wall time [min]: 1.038 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.048 Wall time [min]: 1.051 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.177337878966 CPU time [min]: 1.148 Wall time [min]: 1.151 RMS of [F,P]: 0.00832182512512 RMS of alpha difference density: 0.00012187286302 RMS of beta difference density: 0.00033377262902 Gap [au]: 0.02853539 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 10 IS -612.9692453363372806 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 1.149 Wall time [min]: 1.151 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.159 Wall time [min]: 1.161 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.183159920585 CPU time [min]: 1.254 Wall time [min]: 1.257 RMS of [F,P]: 0.00868287693590 RMS of alpha difference density: 0.00000950884435 RMS of beta difference density: 0.00001599703595 Gap [au]: 0.02872782 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 11 IS -612.9311061295461514 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 1.255 Wall time [min]: 1.258 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.266 Wall time [min]: 1.268 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.183476638819 CPU time [min]: 1.375 Wall time [min]: 1.378 RMS of [F,P]: 0.00868307079765 RMS of alpha difference density: 0.00182318819481 RMS of beta difference density: 0.00086743933805 Gap [au]: 0.03909547 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 12 IS -612.9307430138261452 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 1.376 Wall time [min]: 1.379 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.388 Wall time [min]: 1.391 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.115967553653 CPU time [min]: 1.487 Wall time [min]: 1.490 RMS of [F,P]: 0.00555039713191 RMS of alpha difference density: 0.00195173595837 RMS of beta difference density: 0.00161052780647 Gap [au]: 0.10173663 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 13 IS -613.2278941793144895 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 1.488 Wall time [min]: 1.491 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.498 Wall time [min]: 1.502 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.108253061178 CPU time [min]: 1.599 Wall time [min]: 1.603 RMS of [F,P]: 0.00132816709561 RMS of alpha difference density: 0.00169945051750 RMS of beta difference density: 0.00198100620363 Gap [au]: 0.11391787 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 14 IS -613.4013970038367916 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 1.600 Wall time [min]: 1.604 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.611 Wall time [min]: 1.614 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.132720180009 CPU time [min]: 1.712 Wall time [min]: 1.716 RMS of [F,P]: 0.00082237295670 RMS of alpha difference density: 0.00043212420749 RMS of beta difference density: 0.00022443206130 Gap [au]: 0.13390429 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 15 IS -613.4081581557306890 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 1.713 Wall time [min]: 1.717 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.723 Wall time [min]: 1.727 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.130418594336 CPU time [min]: 1.821 Wall time [min]: 1.825 RMS of [F,P]: 0.00020985113221 RMS of alpha difference density: 0.00038696095792 RMS of beta difference density: 0.00041293400371 Gap [au]: 0.14088720 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 16 IS -613.4129226077291150 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 1.822 Wall time [min]: 1.826 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.832 Wall time [min]: 1.836 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.130300056480 CPU time [min]: 1.930 Wall time [min]: 1.934 RMS of [F,P]: 0.00005301826454 RMS of alpha difference density: 0.00009218124682 RMS of beta difference density: 0.00009237479926 Gap [au]: 0.14268232 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 17 IS -613.4132299944010356 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 1.931 Wall time [min]: 1.935 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.941 Wall time [min]: 1.945 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.133844096791 CPU time [min]: 2.040 Wall time [min]: 2.044 RMS of [F,P]: 0.00003980885996 RMS of alpha difference density: 0.00001620471407 RMS of beta difference density: 0.00001978682253 Gap [au]: 0.14215047 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 18 IS -613.4132648663389773 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 2.041 Wall time [min]: 2.045 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 2.051 Wall time [min]: 2.055 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.133186493202 CPU time [min]: 2.148 Wall time [min]: 2.152 RMS of [F,P]: 0.00001513714239 RMS of alpha difference density: 0.00001301523045 RMS of beta difference density: 0.00002540689921 Gap [au]: 0.14242417 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 19 IS -613.4132769677840997 [AU] ====================================================================== ITERATION STEP 20 CPU time [min]: 2.149 Wall time [min]: 2.153 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 2.160 Wall time [min]: 2.164 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.133279990159 CPU time [min]: 2.254 Wall time [min]: 2.259 RMS of [F,P]: 0.00000972240972 RMS of alpha difference density: 0.00001381449307 RMS of beta difference density: 0.00002561084320 Gap [au]: 0.14274722 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 20 IS -613.4132839366559438 [AU] ====================================================================== ITERATION STEP 21 CPU time [min]: 2.255 Wall time [min]: 2.260 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 2.266 Wall time [min]: 2.270 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.133490391712 CPU time [min]: 2.360 Wall time [min]: 2.365 RMS of [F,P]: 0.00000366488525 RMS of alpha difference density: 0.00000416913415 RMS of beta difference density: 0.00000885988409 Gap [au]: 0.14271863 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 21 IS -613.4132865982730891 [AU] ====================================================================== ITERATION STEP 22 CPU time [min]: 2.361 Wall time [min]: 2.366 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 2.371 Wall time [min]: 2.376 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.133516654355 CPU time [min]: 2.465 Wall time [min]: 2.469 RMS of [F,P]: 0.00000257296141 RMS of alpha difference density: 0.00000367366919 RMS of beta difference density: 0.00000756768446 Gap [au]: 0.14275392 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 22 IS -613.4132871343638271 [AU] ====================================================================== ITERATION STEP 23 CPU time [min]: 2.465 Wall time [min]: 2.470 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 2.476 Wall time [min]: 2.481 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.133530131026 CPU time [min]: 2.572 Wall time [min]: 2.576 RMS of [F,P]: 0.00000074280136 RMS of alpha difference density: 0.00000072065976 RMS of beta difference density: 0.00000217776458 Gap [au]: 0.14275972 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 23 IS -613.4132873077583099 [AU] ====================================================================== ITERATION STEP 24 CPU time [min]: 2.573 Wall time [min]: 2.577 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 2.584 Wall time [min]: 2.589 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.133535984216 CPU time [min]: 2.678 Wall time [min]: 2.683 RMS of [F,P]: 0.00000049361500 RMS of alpha difference density: 0.00000059206522 RMS of beta difference density: 0.00000165099987 Gap [au]: 0.14275930 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 24 IS -613.4132873396446257 [AU] ====================================================================== ITERATION STEP 25 CPU time [min]: 2.679 Wall time [min]: 2.684 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 2.689 Wall time [min]: 2.695 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.133532484278 CPU time [min]: 2.785 Wall time [min]: 2.790 RMS of [F,P]: 0.00000028706636 RMS of alpha difference density: 0.00000066131144 RMS of beta difference density: 0.00000172160947 Gap [au]: 0.14275757 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 25 IS -613.4132873573655615 [AU] ====================================================================== ITERATION STEP 26 CPU time [min]: 2.785 Wall time [min]: 2.791 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 2.796 Wall time [min]: 2.801 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -34.133528703058 CPU time [min]: 2.891 Wall time [min]: 2.896 RMS of [F,P]: 0.00000012885165 RMS of alpha difference density: 0.00000022798515 RMS of beta difference density: 0.00000065885005 Gap [au]: 0.14275723 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 26 IS -613.4132873669464061 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A' A" FINAL ALPHA OCC: 14 3 FINAL BETA OCC: 13 3 ***FINAL KOHN-SHAM ENERGY: -613.4132873669464061 [AU] Expectation value of S^2: 0.8051 Average multiplicity: 2.0544 RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2021-02-05 00:32:07 ************************* Normal termination of mrcc. **********************************************************************