********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, Zoltan Rolik, David Mester, Gyula Samu, Jozsef Csontos, Jozsef Csoka, Bernat P. Szabo, Laszlo Gyevi-Nagy, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Bence Hegely Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: February 9, 2019 ************************ 2019-11-06 10:01:08 ************************* Executing minp... Reading input from MINP... Input file: basis=def2-svp occ=5,1,1,1,1,4,4,4/5,1,1,1,0,2,2,2 ecp=atomtype Eu:def2-ECP verbosity=3 mult=8 symm=5 mem=60000MB scftype=rohf rohftype=semicanonical scfiguess=mo scfmaxit=200 ccmaxit=300 geom=xyz 1 UCCSD(T)/LA=CC-PVTZ-DK3,O=CC-PVTZ-DK ENERGY=-8565.40804954 Eu 0.0000000000 0.0000000000 0.0000 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=def2-svp basis_sm=none basopt=off bfbasis=none bpcompo=0.985 bpcompv=0.98 bpdfo=0.985 bpocc=0.985 bppdo=0.985 bppdv=0.98 bpedo=0.985 bpedv=0.98 calc=scf ccmaxit=300 ccsdalg=disk ccprog=mrcc cctol=6 charge=0 cialg=disk ciguess=off cmpgrp=auto core=frozen corembed=off dboc=off dendec=cholesky dens=0 dfalg=lineq dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=off diag=david docc= domrad=10.d0 drpaalg=fit dual=off ecp=atomtype edisp=off embed=off epert=none eps=0.975 excrad=0.d0 excrad_fin=0.000000000D+00 freq=off gauss=spher geom=xyz gopt=off ghost=none gtol=7 grdens=off grtol=10 hamilton=dc iface=none intalg=auto itol=10 laptol=1.d-2 lccoporder=trffirst lcorthr=normal lccrest=off lmp2dens=on lnoepso=0.d0 lnoepsv=1e-6 localcc=off localcorrsymm=off locintrf=disk mact= maxact=off maxdim=100 maxex=0 mcscfiguess=hf mem=60000mb molden=on mulmet=0 mult=8 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=5,1,1,1,1,4,4,4/5,1,1,1,0,2,2,2 optalg= optmaxit=50 optetol=1e-6 optgtol=1e-4 optstol=1e-3 orblocc=off orbloco=off orblocv=off orblocguess=cholesky osveps=1e-3 ovirt=off ovltol=1e-7 ovosnorb=80.0 ptfreq=0.0 popul=off pressure=100000 qscf=off qmmm=off redcost_exc=off redcost_tddft=off refdet=none rest=0 rgrid=log3 rohftype=semicanonical scfalg=auto scfdamp=off scfdiis=on scfdiis_end=200 scfdiis_start=1 scfdiis_step=1 scfdtol=6 scfext=10 scfiguess=mo scflshift=off scfmaxit=200 scftype=rohf scftol=6 scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 symm=5 talg=occ temp=298.15 test=off tprint=off uncontract=off unit=angs usedisk=2 verbosity=3 wpairtol=0.100000000E-05 ************************ 2019-11-06 10:01:08 ************************* Executing integ... Allocation of 58.6 Gbytes of memory... Number of atoms: 1 Charge: 0 Number of electrons: 35 Number of core electrons: 26 Spin multiplicity: 8 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 Eu 0.00000000 0.00000000 0.00000000 152.921225 63 This molecule is a spherical top. Rotational constants [cm-1]: Point group: Oh Computational point group: D2h Cartesian coordinates in standard orientation [bohr] 1 Eu 0.00000000 0.00000000 0.00000000 Nuclear repulsion energy [au]: 0.000000000000 Basis set information: Maximum angular momentum: h Maximum number of contracted Gaussians: 10 Maximum number of primitive Gaussians: 14 Spherical harmonic GTOs are used. 1 Eu def2-svp [ 14s 12p 9d 7f 1g | 10s 6p 4d 3f 1g ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1Eu1s 1Eu2s 1Eu3s 1Eu4s 1Eu5s 1Eu6s 1Eu7s 1Eu8s 1Eu9s 1Eu10s 1 1Eu1pz 1Eu1py 1Eu1px 1Eu2pz 1Eu2py 1Eu2px 1Eu3pz 1Eu3py 1Eu3px 1Eu4pz 2 1Eu4py 1Eu4px 1Eu5pz 1Eu5py 1Eu5px 1Eu6pz 1Eu6py 1Eu6px 1Eu1d-2 1Eu1d-1 3 1Eu1d0 1Eu1d+1 1Eu1d+2 1Eu2d-2 1Eu2d-1 1Eu2d0 1Eu2d+1 1Eu2d+2 1Eu3d-2 1Eu3d-1 4 1Eu3d0 1Eu3d+1 1Eu3d+2 1Eu4d-2 1Eu4d-1 1Eu4d0 1Eu4d+1 1Eu4d+2 1Eu1f-3 1Eu1f-2 5 1Eu1f-1 1Eu1f0 1Eu1f+1 1Eu1f+2 1Eu1f+3 1Eu2f-3 1Eu2f-2 1Eu2f-1 1Eu2f0 1Eu2f+1 6 1Eu2f+2 1Eu2f+3 1Eu3f-3 1Eu3f-2 1Eu3f-1 1Eu3f0 1Eu3f+1 1Eu3f+2 1Eu3f+3 1Eu1g-4 7 1Eu1g-3 1Eu1g-2 1Eu1g-1 1Eu1g0 1Eu1g+1 1Eu1g+2 1Eu1g+3 1Eu1g+4 Maximum number of basis functions per shell: 21 Total number of basis functions: 78 Effective core potentials: 1 Eu def2-ecp Character table for point group D2h: E C2z C2y C2x i Qxy Qxz Qyz Ag 1 1 1 1 1 1 1 1 B1g 1 1 -1 -1 1 1 -1 -1 B2g 1 -1 1 -1 1 -1 1 -1 B3g 1 -1 -1 1 1 -1 -1 1 Au 1 1 1 1 -1 -1 -1 -1 B1u 1 1 -1 -1 -1 -1 1 1 B2u 1 -1 1 -1 -1 1 -1 1 B3u 1 -1 -1 1 -1 1 1 -1 Number of basis functions per irrep: Ag 21 B1g 6 B2g 6 B3g 6 Au 3 B1u 12 B2u 12 B3u 12 Calculation of overlap integrals... CPU time [min]: 0.008 Wall time [min]: 0.006 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.117913E-02 CPU time [min]: 0.028 Wall time [min]: 0.009 Calculation of kinetic energy integrals... CPU time [min]: 0.028 Wall time [min]: 0.009 Calculation of nuclear attraction integrals... CPU time [min]: 0.028 Wall time [min]: 0.009 Calculation of core potential integrals... CPU time [min]: 0.079 Wall time [min]: 0.018 Calculation of prescreening integrals... CPU time [min]: 0.248 Wall time [min]: 0.041 Calculation of two-electron integrals... 2% done. 15% done. 61% done. 100% done. CPU time [min]: 1.112 Wall time [min]: 0.151 ************************ 2019-11-06 10:01:17 ************************* Executing scf... @scfsetup: integrals taken from disk mrcc/integ binary format @scfsetup: calc on blockdiagonal matrices 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-05 @scfsetup: maximum number of iterations: 200 @scfsetup: restricted open shell hf calc semicanonical orbitals @scfsetup: restarting scf from MOCOEF file @scfsetup: occupation set: by user in MINP @scfsetup: the forced occuapation is ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 @scfsetup: diis runs from iteration: 1 @scfsetup: diis runs to iteration: 200 @scfsetup: diis runs in every iteration Allocation of 58.6 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.003 Wall time [min]: 0.002 Gap [au]: 0.00000000 RMS of total difference density: 0.07251829306874 RMS of open-shell difference density: 0.06976901347727 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 1 IS -708.3468024988397929 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.008 Wall time [min]: 0.002 DIIS is running in this iteration step. RMS of [F,P]: 0.18919814353536 Gap [au]: 0.00000001 RMS of total difference density: 0.18439904918682 RMS of open-shell difference density: 0.10858122514894 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 2 IS -704.5045195588745628 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.013 Wall time [min]: 0.003 DIIS is running in this iteration step. RMS of [F,P]: 0.52937206320762 Gap [au]: 0.00342887 RMS of total difference density: 0.10791201932641 RMS of open-shell difference density: 0.08339568958229 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 3 IS -693.3405404816276132 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.019 Wall time [min]: 0.004 DIIS is running in this iteration step. RMS of [F,P]: 0.13844757815988 Gap [au]: 0.00341697 RMS of total difference density: 0.04205395046684 RMS of open-shell difference density: 0.00532389530598 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 4 IS -706.8471818976995564 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.024 Wall time [min]: 0.004 DIIS is running in this iteration step. RMS of [F,P]: 0.07914762722375 Gap [au]: 0.00000913 RMS of total difference density: 0.02340447338228 RMS of open-shell difference density: 0.00441584125813 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 5 IS -707.7397727391850140 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.030 Wall time [min]: 0.005 DIIS is running in this iteration step. RMS of [F,P]: 0.03967435341950 Gap [au]: 0.00031142 RMS of total difference density: 0.07961339575776 RMS of open-shell difference density: 0.07679335668819 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 6 IS -707.9923886765579937 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.037 Wall time [min]: 0.006 DIIS is running in this iteration step. RMS of [F,P]: 0.16192987869486 Gap [au]: 0.00249380 RMS of total difference density: 0.01372200577482 RMS of open-shell difference density: 0.00330168012320 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 7 IS -705.3711416029367456 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.043 Wall time [min]: 0.007 DIIS is running in this iteration step. RMS of [F,P]: 0.16256308929683 Gap [au]: 0.00239052 RMS of total difference density: 0.01116342841577 RMS of open-shell difference density: 0.00317842188901 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 8 IS -705.2710968202023878 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.050 Wall time [min]: 0.008 DIIS is running in this iteration step. RMS of [F,P]: 0.16334361037965 Gap [au]: 0.00151309 RMS of total difference density: 0.03915808081385 RMS of open-shell difference density: 0.01520312806552 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 9 IS -705.2283038932748696 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.056 Wall time [min]: 0.008 DIIS is running in this iteration step. RMS of [F,P]: 0.16753138573363 Gap [au]: 0.00153100 RMS of total difference density: 0.01682356448384 RMS of open-shell difference density: 0.00887362963097 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 10 IS -705.0259873576006839 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.063 Wall time [min]: 0.009 DIIS is running in this iteration step. RMS of [F,P]: 0.15987889363972 Gap [au]: 0.00797014 RMS of total difference density: 0.00048108794616 RMS of open-shell difference density: 0.00047651928751 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 11 IS -705.2553873161538149 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.069 Wall time [min]: 0.010 DIIS is running in this iteration step. RMS of [F,P]: 0.15984468594204 Gap [au]: 0.00817863 RMS of total difference density: 0.00764648945952 RMS of open-shell difference density: 0.00282099793520 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 12 IS -705.2561791098199819 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 0.076 Wall time [min]: 0.011 DIIS is running in this iteration step. RMS of [F,P]: 0.16534799796826 Gap [au]: 0.00174065 RMS of total difference density: 0.00648682496200 RMS of open-shell difference density: 0.00597965155054 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 13 IS -705.1349077049890184 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 0.082 Wall time [min]: 0.012 DIIS is running in this iteration step. RMS of [F,P]: 0.16676983328642 Gap [au]: 0.00172502 RMS of total difference density: 0.00833097974589 RMS of open-shell difference density: 0.00648749424618 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 14 IS -705.0901591089683507 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 0.089 Wall time [min]: 0.012 DIIS is running in this iteration step. RMS of [F,P]: 0.16934697220865 Gap [au]: 0.00154363 RMS of total difference density: 0.00915784844579 RMS of open-shell difference density: 0.00913717037417 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 15 IS -704.9951406412112647 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 0.095 Wall time [min]: 0.013 DIIS is running in this iteration step. RMS of [F,P]: 0.16890421211787 Gap [au]: 0.00140762 RMS of total difference density: 0.00369687481237 RMS of open-shell difference density: 0.00362242911014 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 16 IS -705.0025617188734941 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 0.100 Wall time [min]: 0.014 DIIS is running in this iteration step. RMS of [F,P]: 0.16846225648885 Gap [au]: 0.00154289 RMS of total difference density: 0.00303025480662 RMS of open-shell difference density: 0.00289309147207 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 17 IS -705.0183537580876418 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 0.106 Wall time [min]: 0.015 DIIS is running in this iteration step. RMS of [F,P]: 0.16906367929494 Gap [au]: 0.00153554 RMS of total difference density: 0.00212387713774 RMS of open-shell difference density: 0.00211820789055 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 18 IS -705.0014172443852658 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 0.112 Wall time [min]: 0.015 DIIS is running in this iteration step. RMS of [F,P]: 0.16900530260675 Gap [au]: 0.00147210 RMS of total difference density: 0.00066730461552 RMS of open-shell difference density: 0.00058031469365 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 19 IS -705.0026251168353610 [AU] ====================================================================== ITERATION STEP 20 CPU time [min]: 0.118 Wall time [min]: 0.016 DIIS is running in this iteration step. RMS of [F,P]: 0.16879377830203 Gap [au]: 0.00150897 RMS of total difference density: 0.00074711597188 RMS of open-shell difference density: 0.00069685799229 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 20 IS -705.0092107821733407 [AU] ====================================================================== ITERATION STEP 21 CPU time [min]: 0.123 Wall time [min]: 0.017 DIIS is running in this iteration step. RMS of [F,P]: 0.16896784387747 Gap [au]: 0.00150730 RMS of total difference density: 0.00053245564770 RMS of open-shell difference density: 0.00052883592536 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 21 IS -705.0042538140938859 [AU] ====================================================================== ITERATION STEP 22 CPU time [min]: 0.129 Wall time [min]: 0.017 DIIS is running in this iteration step. RMS of [F,P]: 0.16893463411324 Gap [au]: 0.00149319 RMS of total difference density: 0.00014956434533 RMS of open-shell difference density: 0.00013229875580 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 22 IS -705.0050654906028740 [AU] ====================================================================== ITERATION STEP 23 CPU time [min]: 0.135 Wall time [min]: 0.018 DIIS is running in this iteration step. RMS of [F,P]: 0.16888868578991 Gap [au]: 0.00150226 RMS of total difference density: 0.00017083377847 RMS of open-shell difference density: 0.00015772749575 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 23 IS -705.0064849123729118 [AU] ====================================================================== ITERATION STEP 24 CPU time [min]: 0.140 Wall time [min]: 0.019 DIIS is running in this iteration step. RMS of [F,P]: 0.16893059734388 Gap [au]: 0.00150172 RMS of total difference density: 0.00012221683364 RMS of open-shell difference density: 0.00012117598447 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 24 IS -705.0052837591633761 [AU] ====================================================================== ITERATION STEP 25 CPU time [min]: 0.146 Wall time [min]: 0.020 DIIS is running in this iteration step. RMS of [F,P]: 0.16892168750080 Gap [au]: 0.00149863 RMS of total difference density: 0.00003340679613 RMS of open-shell difference density: 0.00002973898821 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 25 IS -705.0055054306318425 [AU] ====================================================================== ITERATION STEP 26 CPU time [min]: 0.152 Wall time [min]: 0.020 DIIS is running in this iteration step. RMS of [F,P]: 0.16891159984139 Gap [au]: 0.00150070 RMS of total difference density: 0.00003807596091 RMS of open-shell difference density: 0.00003504064934 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 26 IS -705.0058166686079630 [AU] ====================================================================== ITERATION STEP 27 CPU time [min]: 0.158 Wall time [min]: 0.021 DIIS is running in this iteration step. RMS of [F,P]: 0.16892108694046 Gap [au]: 0.00150057 RMS of total difference density: 0.00002734308916 RMS of open-shell difference density: 0.00002709502112 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 27 IS -705.0055442631668257 [AU] ====================================================================== ITERATION STEP 28 CPU time [min]: 0.163 Wall time [min]: 0.022 DIIS is running in this iteration step. RMS of [F,P]: 0.16891900851469 Gap [au]: 0.00149989 RMS of total difference density: 0.00000744297632 RMS of open-shell difference density: 0.00000664895890 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 28 IS -705.0055962328010537 [AU] ====================================================================== ITERATION STEP 29 CPU time [min]: 0.168 Wall time [min]: 0.022 DIIS is running in this iteration step. RMS of [F,P]: 0.16891678755171 Gap [au]: 0.00150035 RMS of total difference density: 0.00000843005691 RMS of open-shell difference density: 0.00000774795263 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 29 IS -705.0056647690843192 [AU] ====================================================================== ITERATION STEP 30 CPU time [min]: 0.174 Wall time [min]: 0.023 DIIS is running in this iteration step. RMS of [F,P]: 0.16891890193742 Gap [au]: 0.00150032 RMS of total difference density: 0.00000608068877 RMS of open-shell difference density: 0.00000602393391 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 30 IS -705.0056040192080218 [AU] ====================================================================== ITERATION STEP 31 CPU time [min]: 0.179 Wall time [min]: 0.024 DIIS is running in this iteration step. RMS of [F,P]: 0.16891843136317 Gap [au]: 0.00150017 RMS of total difference density: 0.00000165728832 RMS of open-shell difference density: 0.00000148470245 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 31 IS -705.0056158190475344 [AU] ====================================================================== ITERATION STEP 32 CPU time [min]: 0.184 Wall time [min]: 0.024 DIIS is running in this iteration step. RMS of [F,P]: 0.16891794214101 Gap [au]: 0.00150027 RMS of total difference density: 0.00000186348821 RMS of open-shell difference density: 0.00000171125994 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 32 IS -705.0056309237988899 [AU] ====================================================================== ITERATION STEP 33 CPU time [min]: 0.190 Wall time [min]: 0.025 DIIS is running in this iteration step. RMS of [F,P]: 0.16891841169191 Gap [au]: 0.00150026 RMS of total difference density: 0.00000135041023 RMS of open-shell difference density: 0.00000133754292 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 33 IS -705.0056174280709911 [AU] ====================================================================== ITERATION STEP 34 CPU time [min]: 0.195 Wall time [min]: 0.026 DIIS is running in this iteration step. RMS of [F,P]: 0.16891830585220 Gap [au]: 0.00150023 RMS of total difference density: 0.00000036899038 RMS of open-shell difference density: 0.00000033145084 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 34 IS -705.0056200883055908 [AU] ====================================================================== ITERATION STEP 35 CPU time [min]: 0.200 Wall time [min]: 0.026 DIIS is running in this iteration step. RMS of [F,P]: 0.16891819808466 Gap [au]: 0.00150025 RMS of total difference density: 0.00000041177443 RMS of open-shell difference density: 0.00000037785360 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 35 IS -705.0056234176634007 [AU] ====================================================================== ITERATION STEP 36 CPU time [min]: 0.206 Wall time [min]: 0.027 DIIS is running in this iteration step. RMS of [F,P]: 0.16891830227523 Gap [au]: 0.00150025 RMS of total difference density: 0.00000029980833 RMS of open-shell difference density: 0.00000029689728 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 36 IS -705.0056204221883718 [AU] ====================================================================== ITERATION STEP 37 CPU time [min]: 0.211 Wall time [min]: 0.028 DIIS is running in this iteration step. RMS of [F,P]: 0.16891827850802 Gap [au]: 0.00150024 RMS of total difference density: 0.00000008215959 RMS of open-shell difference density: 0.00000007399443 ALPHA OCC: 5 1 1 1 1 4 4 4 BETA OCC: 5 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 37 IS -705.0056210209007759 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! Ag B1g B2g B3g Au B1u B2u B3u FINAL ALPHA OCC: 5 1 1 1 1 4 4 4 FINAL BETA OCC: 5 1 1 1 0 2 2 2 ***FINAL HARTREE-FOCK ENERGY: -705.0056210209007759 [AU] ***SEMICANONICAL ROHF ENERGY: -708.2640404217738705 [AU] Orbital energies [au]: Irrep Alpha Beta 1 Ag -17.683133 -17.407884 2 B2u -13.588472 -13.310587 3 B3u -13.583452 -13.295917 4 B1u -13.554290 -13.194819 5 B3g -8.582754 -8.061595 6 Ag -8.532735 -8.179285 7 B1g -8.522434 -8.138343 8 B2g -8.493627 -8.086336 9 Ag -8.409988 -8.063729 10 Ag -3.629577 -3.540111 11 B1u -2.954943 -2.360707 12 B3u -2.949682 -2.396226 13 B2u -2.916134 -2.388466 14 Ag -0.571345 -0.509196 15 Au -2.937250 -1.793148 16 B3u -2.467094 -1.874845 17 B2u -2.457109 -1.868267 18 B1u -2.448132 -1.820471 19 B1u -0.369467 -1.772686 20 B2u -0.293723 -1.778650 21 B3u -0.249112 -1.772766 22 B3u -1.993425 -0.331622 23 B2u -1.969891 -0.340600 24 B1u -1.872751 -0.315539 25 B1g -0.798768 -0.729136 26 Ag -0.794064 -0.737196 27 B3g -0.789976 -0.699017 28 B2g -0.788957 -0.716575 29 Ag -0.681342 -0.620040 30 Ag -0.321194 -0.263536 31 B3u -0.285388 0.036125 32 B2u -0.283418 0.043705 33 B1u -0.277825 0.032275 34 Ag 0.108231 0.162629 35 B2g 0.168664 0.211998 36 Ag 0.171225 0.208055 37 B1g 0.172570 0.214085 38 B3g 0.176884 0.226264 39 B3u 0.203302 0.379900 40 B1u 0.212771 0.376378 41 B2u 0.218378 0.382116 42 Au 0.224838 0.391852 43 Ag 0.333246 0.363737 44 B1u 0.357931 0.390172 45 B2u 0.361488 0.389532 46 B3u 0.364779 0.383071 47 B3u 0.738734 0.780492 48 B2u 0.755113 0.793747 49 B1u 0.756554 0.804423 50 B2g 1.189640 1.208124 51 Ag 1.190081 1.208319 52 B1g 1.190364 1.217383 53 B3g 1.195183 1.215752 54 Ag 1.200913 1.222254 55 B2g 1.201129 1.221181 56 B3g 1.205547 1.225172 57 B1g 1.213790 1.223118 58 Ag 1.213851 1.225160 59 B3u 2.685004 2.809549 60 B2u 2.687264 2.813392 61 Au 2.688946 2.847491 62 B1u 2.690872 2.832831 63 B3u 2.765500 2.855877 64 B2u 2.775006 2.856280 65 B1u 2.782916 2.859842 66 Ag 3.952249 3.963592 67 B1g 4.716401 4.810999 68 Ag 4.721891 4.787766 69 B3g 4.739103 4.859003 70 B2g 4.745866 4.842004 71 Ag 4.753816 4.857923 72 Ag 6.093291 6.160587 73 B2u 30.654055 30.741792 74 B3u 30.659814 30.749898 75 B1u 30.711820 30.823090 76 Ag 58.499507 58.585857 77 Ag 212.994750 213.022579 78 Ag 511.905119 511.913408 RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2019-11-06 10:01:19 ************************* Normal termination of mrcc. **********************************************************************