Working directory : /state/partition2/1196944/molpro.q47W81PNxZ/ Global scratch directory : /state/partition2/1196944/molpro.q47W81PNxZ/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1196944/molpro.q47W81PNxZ/ id : irsamc Nodes nprocs compute-12-3.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,triazine, CASPT3(12,10)/aug-cc-pVTZ 1A1',1A2'(pi,pi*),1E'(n,3s) calculation addi memory,2000,m file,2,triaz_sa4cas10_avtz_ep.wfu GEOMTYP=xyz BOHR GEOMETRY={ 9 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 -2.11414732 -1.22060353 C 0.00000000 0.00000000 2.44120705 C 0.00000000 2.11414732 -1.22060353 N 0.00000000 -2.24624733 1.29687150 N 0.00000000 2.24624733 1.29687150 N 0.00000000 0.00000000 -2.59374300 H 0.00000000 3.88296710 -2.24183210 H 0.00000000 -3.88296710 -2.24183210 H 0.00000000 0.00000000 4.48366420} BASIS=AVTZ INT {MULTI occ,12,4,7,2 closed,9,0,6,0 wf,42,1,0 state,2 wf,42,3,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3,maxiti=200 wf,42,1,0} {RS3,shift=0.3,maxiti=200 wf,42,1,0 state,1,2} {RS3,shift=0.3,maxiti=200 wf,42,3,0} {RS3,shift=0.3,maxiti=200 wf,42,3,0 state,1,2} {RS3,shift=0.3,ipea=0.25,maxiti=200 wf,42,1,0} {RS3,shift=0.3,ipea=0.25,maxiti=200 wf,42,1,0 state,1,2} {RS3,shift=0.3,ipea=0.25,maxiti=200 wf,42,3,0} {RS3,shift=0.3,ipea=0.25,maxiti=200 wf,42,3,0 state,1,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * triazine, CASPT3(12,10)/aug-cc-pVTZ 1A1',1A2'(pi,pi*),1E'(n,3s) calcul 64 bit serial version DATE: 29-Jan-22 TIME: 22:58:49 ********************************************************************************************************************************** SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1 ********************************************************************************************************************************** Memory per process: 2000 MW Total memory per node: 2000 MW GA preallocation disabled GA check disabled Variable memory set to 2000.0 MW Permanent file 2 triaz_sa4cas10_avtz_ep.wfu assigned. Implementation=df Size= 20.24 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _EV = 0.03674932 _ENULL = 0.00000000 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _AMU2AU = 1822.88839000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _JOULE = 0.00000000 _HERTZ = 0.00000000 _HZ = 0.00000000 _PLANCK = 0.00000000 _TOA = 0.52917721 _TOANG = 0.52917721 _TOCM = 0.21947463D+06 CM-1 _TODEBYE = 2.54158000 _TOE = 0.00000000 _TOEV = 27.21138505 _TOHERTZ = 0.65796839D+16 HZ _TOHZ = 0.65796839D+16 HZ _TOK = 0.31577504D+06 K _TOKCAL = 627.50960000 _TOKELVIN = 0.31577504D+06 K _TOKJ = 2625.50000000 _TOKJOULE = 2625.50000000 _TOKG = 0.00000000 _ANG = 1.88972612 _ANGSTROM = 1.88972612 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 42.00000000 _PROGRAM = MULTI _DMX(2:4) = 0.00000000 0.00000000 0.00000000 _DMY(2:4) = 0.00000000 0.00000000 0.00000000 _DMZ(1:4) = -0.00000001 -0.66372900 -0.00000001 0.66372921 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.00000000 _HOMO = 1.40000000 _EHOMO = -0.43544141 _LUMO = 2.40000000 _ELUMO = 0.09798034 _ENERGY(1:4) = -278.86413194 -278.59217750 -278.65586833 -278.59217750 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 212.10772655 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 02-Dec-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/TRIAZINE/molpro.xml _PGROUP = C2v _TIME = 10:04:00 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:4) = 0.00000005 0.00000005 0.00000005 0.00000005 _DMX_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:4) = -0.00000006 -0.00000006 -0.00000006 -0.00000006 _TRDMX(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:6) = -0.00000000 0.00000000 0.00648499 0.21709648 -0.66372908 -0.00000000 _TRDMZ(1:6) = -0.21709649 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00648499 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.14 0.02 REAL TIME * 0.18 SEC DISK USED * 31.73 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 -2.114147320 -1.220603530 2 C 6.00 0.000000000 2.114147320 -1.220603530 3 C 6.00 0.000000000 0.000000000 2.441207050 4 N 7.00 0.000000000 -2.246247330 1.296871500 5 N 7.00 0.000000000 2.246247330 1.296871500 6 N 7.00 0.000000000 0.000000000 -2.593743000 7 H 1.00 0.000000000 3.882967100 -2.241832100 8 H 1.00 0.000000000 -3.882967100 -2.241832100 9 H 1.00 0.000000000 0.000000000 4.483664200 Bond lengths in Bohr (Angstrom) 1-4 2.520938504 1-6 2.520938495 1-8 2.042457149 2-5 2.520938504 2-6 2.520938495 ( 1.334023206) ( 1.334023202) ( 1.080821778) ( 1.334023206) ( 1.334023202) 2-7 2.042457149 3-4 2.520938500 3-5 2.520938500 3-9 2.042457150 ( 1.080821778) ( 1.334023204) ( 1.334023204) ( 1.080821778) Bond angles 1-4-3 113.99252215 1-6-2 113.99252237 2-5-3 113.99252215 4-1-6 126.00747776 4-1-8 116.99626091 4-3-5 126.00747781 4-3-9 116.99626109 5-2-6 126.00747776 5-2-7 116.99626091 5-3-9 116.99626109 6-1-8 116.99626133 6-2-7 116.99626133 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 483 NUMBER OF SYMMETRY AOS: 423 NUMBER OF CONTRACTIONS: 345 ( 125A1 + 66B1 + 103B2 + 51A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 27 ( 12A1 + 4B1 + 9B2 + 2A2 ) NUCLEAR REPULSION ENERGY 212.10772655 Eigenvalues of metric 1 0.188E-04 0.314E-04 0.422E-04 0.502E-04 0.112E-03 0.152E-03 0.254E-03 0.346E-03 2 0.139E-02 0.207E-02 0.300E-02 0.321E-02 0.551E-02 0.648E-02 0.996E-02 0.127E-01 3 0.188E-04 0.314E-04 0.422E-04 0.431E-04 0.152E-03 0.228E-03 0.254E-03 0.346E-03 4 0.139E-02 0.300E-02 0.321E-02 0.412E-02 0.648E-02 0.122E-01 0.127E-01 0.139E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2545.156 MB (compressed) written to integral file ( 59.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 454419712. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999465 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 532910591. AND WROTE 446884097. INTEGRALS IN 1284 RECORDS. CPU TIME: 8.74 SEC, REAL TIME: 11.66 SEC SORT2 READ 446884097. AND WROTE 454419712. INTEGRALS IN 9709 RECORDS. CPU TIME: 5.06 SEC, REAL TIME: 6.69 SEC FILE SIZES: FILE 1: 2577.9 MBYTE, FILE 4: 5385.5 MBYTE, TOTAL: 7963.4 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2190.55 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 37.78 37.64 0.02 REAL TIME * 44.51 SEC DISK USED * 7.44 GB ********************************************************************************************************************************** PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019) Number of closed-shell orbitals: 15 ( 9 0 6 0 ) Number of active orbitals: 10 ( 3 4 1 2 ) Number of external orbitals: 320 ( 113 62 96 49 ) State symmetry 1 Number of active electrons: 12 Spin symmetry=Singlet Space symmetry=1 Number of states: 2 Number of CSFs: 3564 (11100 determinants, 44100 intermediate states) State symmetry 2 Number of active electrons: 12 Spin symmetry=Singlet Space symmetry=3 Number of states: 2 Number of CSFs: 3416 (10952 determinants, 44100 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.25000 0.25000 Weight factors for state symmetry 2: 0.25000 0.25000 Number of orbital rotations: 2407 ( 33 closed/active, 1593 closed/virtual, 0 active/active, 781 active/virtual ) Total number of variables: 46511 Second-order MCSCF: L-BFGS accelerated ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 14 60 0 -278.67608882 -278.67608882 -0.00000000 0.00004272 0.00000000 0.00000001 0.15E-07 6.75 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.80E-08) Final energy: -278.67608882 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s -0.57666 6 1 s 0.81553 2.1 2.00000 0.00000 4 1 s 0.81576 6 1 s 0.57682 3.1 2.00000 0.00000 1 1 s -0.57780 3 1 s 0.81712 4.1 2.00000 0.00000 1 1 s 0.81710 3 1 s 0.57779 5.1 2.00000 0.00000 1 2 s 0.47610 3 2 s 0.33665 4 2 s 0.54067 6 2 s 0.38231 6.1 2.00000 0.00000 1 2 s 0.27103 3 2 s -0.38329 4 2 s -0.44894 6 2 s 0.63490 7.1 2.00000 0.00000 1 2 s -0.38889 1 1 pz -0.30258 3 2 s 0.54998 4 1 pz 0.42992 6 2 s 0.26746 9 1 s 0.29180 8.1 2.00000 0.00000 1 2 s -0.32818 1 1 pz 0.25507 1 1 py 0.44180 3 1 pz -0.36073 7 1 s -0.62063 7 3 s 0.30510 9 1 s -0.43885 9.1 2.00000 0.00000 1 1 pz 0.36976 1 1 py 0.26085 3 1 pz 0.58093 4 1 pz -0.30637 4 1 py -0.30150 7 1 s -0.41595 7 3 s 0.26676 9 1 s 0.58824 9 3 s -0.37725 10.1 1.00000 0.00000 1 2 s 0.27375 4 2 s -0.50647 4 1 pz -0.27037 4 1 py 0.46830 6 2 s -0.35813 6 1 pz 0.38236 11.1 1.00000 0.00000 1 1 pz 0.29252 4 1 pz -0.44564 4 1 py 0.30586 6 2 s 0.25364 6 1 pz -0.68971 12.1 1.00000 0.00000 1 4 s 0.41877 1 5 s 0.49249 1 3 pz -0.37765 1 3 py -0.65411 1 4 pz -0.39874 1 4 py -0.69063 3 4 s 0.29612 3 5 s 0.34824 3 3 pz 0.53408 3 4 pz 0.56390 4 4 s 0.37803 4 5 s 1.11964 6 4 s 0.26731 6 5 s 0.79171 7 3 s -1.40726 7 4 s -1.34631 9 3 s -0.99508 9 4 s -0.95198 1.2 1.00000 0.00000 1 1 px 0.45531 3 1 px 0.32195 4 1 px 0.49192 6 1 px 0.34784 2.2 1.00000 0.00000 1 1 px 0.31222 3 1 px -0.44155 4 1 px -0.40845 6 1 px 0.57764 3.2 1.00000 0.00000 1 1 px -0.48392 3 1 px 0.68436 4 1 px -0.41117 6 1 px 0.58148 4.2 1.00000 0.00000 1 1 px -0.67019 3 1 px -0.47389 4 1 px 0.83549 6 1 px 0.59078 1.3 2.00000 0.00000 4 1 s 0.99881 2.3 2.00000 0.00000 1 1 s 1.00077 3.3 2.00000 0.00000 1 2 s 0.46943 3 1 py -0.26275 4 2 s 0.77759 4.3 2.00000 0.00000 1 2 s -0.67358 3 1 py -0.31042 4 2 s 0.32757 6 1 py 0.40105 7 1 s 0.35738 5.3 2.00000 0.00000 1 1 py 0.29291 1 1 pz -0.50733 3 1 py -0.41423 4 1 py 0.29552 4 1 pz 0.51186 6 1 py -0.41793 6.3 2.00000 0.00000 1 1 py 0.67096 1 1 pz 0.26085 4 1 pz -0.30150 6 1 py -0.33973 7 1 s 0.72045 7 3 s -0.46204 7.3 1.00000 0.00000 3 1 py -0.27609 4 2 s -0.31064 4 1 py 0.79881 4 1 pz -0.30586 1.4 1.00000 0.00000 1 1 px 0.54078 4 1 px 0.70746 2.4 1.00000 0.00000 1 1 px 0.83817 4 1 px -0.71216 CI Coefficients of symmetry 1 ============================= 220 2200 2 20 0.93225946 -0.00000000 2ba 2200 2 20 -0.00000000 -0.64392853 2ab 2200 2 20 0.00000000 0.64392853 220 2200 2 02 -0.14422195 0.00026236 220 2020 2 20 -0.14422195 0.00072509 220 2aa0 2 bb 0.09648520 0.00049373 220 2bb0 2 aa 0.09648520 0.00049373 2ba 2200 2 02 -0.00010875 0.08781869 2ab 2200 2 02 0.00010875 -0.08781869 220 2ba0 2 ba -0.08047854 -0.00000000 220 2ab0 2 ab -0.08047854 -0.00000000 2ab 2ba0 2 20 0.00023736 -0.08020853 2ba 2ab0 2 20 0.00023736 -0.08020853 220 b20b 2 aa 0.06471998 -0.00003307 220 a20a 2 bb 0.06471998 -0.00003307 220 baab 2 20 -0.06471998 -0.00003307 220 abba 2 20 -0.06471998 -0.00003307 2ba 2020 2 20 0.00009999 0.06424420 2ab 2020 2 20 -0.00009999 -0.06424420 a2b 2200 2 ba 0.00187609 0.05732188 b2a 2200 2 ab 0.00187609 0.05732188 a2b 2ba0 2 20 -0.00187609 0.05732188 b2a 2ab0 2 20 -0.00187609 0.05732188 22b 2b00 a 2a -0.00023736 -0.05079958 22a 2a00 b 2b -0.00023736 -0.05079958 Energy: -278.86413194 -278.59217750 CI Coefficients of symmetry 3 ============================= 22b 2200 a 20 -0.00000000 -0.64392853 22a 2200 b 20 0.00000000 0.64392853 220 22a0 2 b0 0.43924077 0.00010209 220 22b0 2 a0 -0.43924077 -0.00010209 220 2a00 2 2b 0.43924077 -0.00010209 220 2b00 2 2a -0.43924077 0.00010209 220 a200 2 b2 -0.11160186 -0.00017888 220 b200 2 a2 0.11160186 0.00017888 220 a220 2 b0 0.11160186 0.00011046 220 b220 2 a0 -0.11160186 -0.00011046 220 aba0 2 2b -0.11160186 0.00020204 220 bab0 2 2a -0.11160186 0.00020204 220 baa0 2 2b 0.11160186 -0.00008730 220 abb0 2 2a 0.11160186 -0.00008730 220 220a 2 0b -0.10314666 -0.00014549 220 220b 2 0a 0.10314666 0.00014549 220 2bab 2 a0 -0.10314666 -0.00002411 220 2aba 2 b0 -0.10314666 -0.00002411 220 200a 2 2b 0.10314666 -0.00016547 220 200b 2 2a -0.10314666 0.00016547 220 2aab 2 b0 0.10314666 -0.00000413 220 2bba 2 a0 0.10314666 -0.00000413 22b 2020 a 20 -0.00017046 0.09092070 22a 2020 b 20 0.00017046 -0.09092070 22b 2200 a ba 0.00059205 -0.08020853 22a 2200 b ab 0.00059205 -0.08020853 22b 2200 a 02 0.00030422 0.06734621 22a 2200 b 02 -0.00030422 -0.06734621 a2b 22a0 2 b0 0.00190230 -0.05732188 b2a 22b0 2 a0 0.00190230 -0.05732188 a2b 2b00 2 2a -0.00190230 -0.05732188 b2a 2a00 2 2b -0.00190230 -0.05732188 220 02a0 2 b2 -0.05717553 -0.00004671 220 02b0 2 a2 0.05717553 0.00004671 220 0a20 2 2b -0.05717553 0.00004671 220 0b20 2 2a 0.05717553 -0.00004671 220 20a2 2 b0 -0.05241823 0.00001233 220 20b2 2 a0 0.05241823 -0.00001233 220 2a02 2 0b -0.05241823 -0.00001233 220 2b02 2 0a 0.05241823 0.00001233 2ab 22a0 2 b0 -0.00059204 -0.05079958 2ba 22b0 2 a0 -0.00059204 -0.05079958 Energy: -278.65586833 -278.59217750 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -278.676088815980 Nuclear energy 212.10772655 Kinetic energy 279.12596444 One electron energy -798.71747382 Two electron energy 307.93365845 Virial ratio 1.99838827 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.00000001 Dipole moment /Debye 0.00000000 0.00000000 -0.00000001 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -278.592177497960 Nuclear energy 212.10772655 Kinetic energy 277.59402773 One electron energy -791.72077377 Two electron energy 301.02086972 Virial ratio 2.00359572 !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.66372907 Dipole moment /Debye 0.00000000 0.00000000 -1.68692053 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -278.655868326991 Nuclear energy 212.10772655 Kinetic energy 279.71078566 One electron energy -798.55057703 Two electron energy 307.78698215 Virial ratio 1.99622854 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.00000000 Dipole moment /Debye 0.00000000 0.00000000 -0.00000001 Results for state 2.3 ===================== !MCSCF STATE 2.3 Energy -278.592177497964 Nuclear energy 212.10772655 Kinetic energy 277.59402773 One electron energy -791.72077377 Two electron energy 301.02086972 Virial ratio 2.00359572 !MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 0.66372911 Dipole moment /Debye 0.00000000 0.00000000 1.68692062 State-averaged charge density matrix saved on record 2141.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <2.1|DMZ|2.1> -0.663729070151 au = -1.686920530113 Debye !MCSCF expec <2.3|DMZ|2.3> 0.663729105143 au = 1.686920619049 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMY|2.3> 0.217096483608 au = 0.551768080808 Debye !MCSCF trans <1.1|DMZ|2.1> -0.217096488258 au = -0.551768092626 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.66020 4 1 s -0.57667 6 1 s 0.81553 2.1 2.00000 -15.66016 4 1 s 0.81576 6 1 s 0.57683 3.1 2.00000 -11.37080 1 1 s -0.57780 3 1 s 0.81712 4.1 2.00000 -11.37077 1 1 s 0.81710 3 1 s 0.57778 5.1 2.00000 -1.41814 1 2 s 0.47610 3 2 s 0.33665 4 2 s 0.54067 6 2 s 0.38231 6.1 2.00000 -1.27034 1 2 s 0.27103 3 2 s -0.38329 4 2 s -0.44894 6 2 s 0.63490 7.1 2.00000 -0.97965 1 2 s -0.38889 1 1 pz -0.30258 3 2 s 0.54998 4 1 pz 0.42992 6 2 s 0.26746 9 1 s 0.29180 8.1 2.00000 -0.78529 1 2 s -0.32818 1 1 pz 0.25507 1 1 py 0.44180 3 1 pz -0.36073 7 1 s -0.62063 7 3 s 0.30510 9 1 s -0.43885 9.1 2.00000 -0.64869 1 1 pz 0.36976 1 1 py 0.26085 3 1 pz 0.58093 4 1 pz -0.30637 4 1 py -0.30150 7 1 s -0.41595 7 3 s 0.26676 9 1 s 0.58824 9 3 s -0.37725 10.1 1.97938 -0.62858 1 2 s 0.27342 4 2 s -0.50678 4 1 pz -0.27037 4 1 py 0.46830 6 2 s -0.35834 6 1 pz 0.38236 11.1 1.75738 -0.46269 1 1 pz 0.29252 4 1 pz -0.44564 4 1 py 0.30586 6 2 s 0.25364 6 1 pz -0.68971 12.1 0.50010 0.00783 1 4 s 0.41902 1 5 s 0.49259 1 3 pz -0.37775 1 3 py -0.65428 1 4 pz -0.39874 1 4 py -0.69064 3 4 s 0.29629 3 5 s 0.34832 3 3 pz 0.53421 3 4 pz 0.56390 4 4 s 0.37754 4 5 s 1.11943 6 4 s 0.26696 6 5 s 0.79156 7 3 s -1.40746 7 4 s -1.34631 9 3 s -0.99522 9 4 s -0.95199 1.2 1.93237 -0.64546 1 1 px 0.45069 3 1 px 0.31869 4 1 px 0.49766 6 1 px 0.35190 2.2 1.77811 -0.46370 1 1 px 0.30281 3 1 px -0.42824 4 1 px -0.41632 6 1 px 0.58876 3.2 0.22263 0.04084 1 1 px -0.48986 3 1 px 0.69276 4 1 px -0.40320 6 1 px 0.57021 4.2 0.07191 0.29724 1 1 px -0.67330 3 1 px -0.47610 4 1 px 0.83208 6 1 px 0.58837 1.3 2.00000 -15.66020 4 1 s 0.99881 2.3 2.00000 -11.37080 1 1 s 1.00077 3.3 2.00000 -1.27034 1 2 s 0.46943 3 1 py -0.26275 4 2 s 0.77759 4.3 2.00000 -0.97965 1 2 s -0.67358 3 1 py -0.31042 4 2 s 0.32757 6 1 py 0.40105 7 1 s 0.35738 5.3 2.00000 -0.79975 1 1 py 0.29291 1 1 pz -0.50733 3 1 py -0.41423 4 1 py 0.29552 4 1 pz 0.51186 6 1 py -0.41793 6.3 2.00000 -0.64869 1 1 py 0.67096 1 1 pz 0.26085 4 1 pz -0.30150 6 1 py -0.33973 7 1 s 0.72045 7 3 s -0.46204 7.3 1.75738 -0.46269 3 1 py -0.27609 4 2 s -0.31064 4 1 py 0.79881 4 1 pz -0.30586 1.4 1.77811 -0.46370 1 1 px 0.52449 4 1 px 0.72108 2.4 0.22263 0.04084 1 1 px 0.84846 4 1 px -0.69836 Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 220 2200 2 20 0.92754230 -0.00000000 2ba 2200 2 20 -0.00000000 -0.64496500 2ab 2200 2 20 0.00000000 0.64496500 220 2200 2 02 -0.14151581 0.00022452 220 2020 2 20 -0.14151580 0.00079234 220 2aa0 2 bb 0.09648297 0.00050843 220 2bb0 2 aa 0.09648297 0.00050843 2ba 2200 2 02 -0.00010279 0.08670988 2ab 2200 2 02 0.00010279 -0.08670988 220 2ba0 2 ba -0.08315655 0.00000000 220 2ab0 2 ab -0.08315655 0.00000000 2ab 2ba0 2 20 0.00024203 -0.06670227 2ba 2ab0 2 20 0.00024203 -0.06670227 220 2200 2 ba -0.06626533 -0.00041275 220 2200 2 ab 0.06626533 0.00041275 220 2ba0 2 20 0.06626533 -0.00041275 220 2ab0 2 20 -0.06626533 0.00041275 2ab 2020 2 20 -0.00009410 -0.06616802 2ba 2020 2 20 0.00009410 0.06616802 220 b20b 2 aa 0.06441430 -0.00000076 220 a20a 2 bb 0.06441430 -0.00000076 220 baab 2 20 -0.06441430 -0.00000076 220 abba 2 20 -0.06441430 -0.00000076 a2b 2ba0 2 20 -0.00156666 0.05753399 b2a 2ab0 2 20 -0.00156666 0.05753399 a2b 2200 2 ba 0.00156666 0.05753399 b2a 2200 2 ab 0.00156666 0.05753399 22b 2b00 a 2a -0.00024203 -0.05102207 22a 2a00 b 2b -0.00024203 -0.05102207 2ba 2200 2 ba -0.00012909 0.05023916 2ab 2200 2 ab -0.00012909 0.05023916 Energy: -278.86413194 -278.59217750 CI Coefficients of symmetry 3 ============================= 22b 2200 a 20 -0.00000000 -0.64496500 22a 2200 b 20 0.00000000 0.64496500 220 2a00 2 2b 0.43846679 -0.00041275 220 2b00 2 2a -0.43846679 0.00041275 220 22a0 2 b0 0.43846679 0.00041275 220 22b0 2 a0 -0.43846679 -0.00041275 220 a200 2 b2 -0.11143919 -0.00014193 220 b200 2 a2 0.11143919 0.00014193 220 bab0 2 2a -0.11143919 0.00023922 220 aba0 2 2b -0.11143919 0.00023922 220 a220 2 b0 0.11143919 0.00016840 220 b220 2 a0 -0.11143919 -0.00016840 220 baa0 2 2b 0.11143919 -0.00007111 220 abb0 2 2a 0.11143919 -0.00007111 220 220a 2 0b -0.10291736 -0.00008622 220 220b 2 0a 0.10291736 0.00008622 220 200a 2 2b 0.10291736 -0.00019783 220 200b 2 2a -0.10291736 0.00019783 220 2bab 2 a0 -0.10291736 -0.00008624 220 2aba 2 b0 -0.10291736 -0.00008624 220 2aab 2 b0 0.10291736 0.00002536 220 2bba 2 a0 0.10291736 0.00002536 22b 2020 a 20 -0.00015146 0.08981301 22a 2020 b 20 0.00015146 -0.08981301 22b 2200 a 02 0.00028733 0.06927114 22a 2200 b 02 -0.00028733 -0.06927114 22b 2200 a ba 0.00059960 -0.06670226 22a 2200 b ab 0.00059960 -0.06670226 a2b 2b00 2 2a -0.00323593 -0.05753399 b2a 2a00 2 2b -0.00323593 -0.05753399 a2b 22a0 2 b0 0.00323593 -0.05753399 b2a 22b0 2 a0 0.00323593 -0.05753399 220 02a0 2 b2 -0.05717490 -0.00006391 220 02b0 2 a2 0.05717490 0.00006391 220 0a20 2 2b -0.05717490 0.00006391 220 0b20 2 2a 0.05717490 -0.00006391 220 2a02 2 0b -0.05241760 0.00001428 220 2b02 2 0a 0.05241760 -0.00001428 220 20a2 2 b0 -0.05241760 -0.00001428 220 20b2 2 a0 0.05241760 0.00001428 2ab 22a0 2 b0 -0.00059960 -0.05102207 2ba 22b0 2 a0 -0.00059960 -0.05102207 22b 2ab0 a 20 -0.00039455 0.05023915 22a 2ba0 b 20 -0.00039455 0.05023915 Energy: -278.65586833 -278.59217750 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2305.49 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 49.56 11.78 37.64 0.02 REAL TIME * 57.30 SEC DISK USED * 7.44 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1777 conf 3564 CSFs N elec internal: 177675 conf 610830 CSFs N-1 el internal: 274075 conf 1746414 CSFs N-2 el internal: 155914 conf 1625094 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 9 ( 5 0 4 0 ) Number of active orbitals: 10 ( 3 4 1 2 ) Number of external orbitals: 320 ( 113 62 96 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 3.72 sec, npass= 1 Memory used: 6.17 MW Number of p-space configurations: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.86413194 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 1746414 Number of internal configurations: 153594 Number of singly external configurations: 138638156 Number of doubly external configurations: 4685479 Total number of contracted configurations: 143477229 Total number of uncontracted configurations:22021629422 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.42D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.80010146 Zeroth-order valence energy: -21.75241306 Zeroth-order total energy: -145.44478797 First-order energy: -133.41934397 Diagonal Coupling coefficients finished. Storage:88602119 words, CPU-Time: 9.11 seconds. Energy denominators for pairs finished in 0 passes. Storage: 3543080 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.07757953 -0.02327386 -278.88740580 -0.02327386 -0.92255767 0.78D-01 0.17D+00 62.45 2 1 1 1.24519297 -0.98010014 -279.84423208 -0.95682628 0.00464031 0.37D-03 0.37D-03 325.34 3 1 1 1.23769098 -0.97946792 -279.84359986 0.00063222 -0.00101004 0.62D-05 0.22D-05 593.96 4 1 1 1.23802608 -0.97958228 -279.84371423 -0.00011437 0.00007210 0.12D-06 0.39D-07 867.97 5 1 1 1.23800678 -0.97957670 -279.84370864 0.00000558 -0.00000985 0.27D-08 0.76D-09 1137.00 6 1 1 1.23800909 -0.97957739 -279.84370933 -0.00000069 0.00000105 0.74D-10 0.19D-10 1422.00 7 1 1 1.23800885 -0.97957732 -279.84370926 0.00000007 -0.00000014 0.20D-11 0.49D-12 1711.94 Energies without level shift correction: 7 1 1 1.23800885 -0.90817467 -279.77230661 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00481102 0.00218468 Space S -0.18544868 0.07283360 Space P -0.71791497 0.16299058 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.0% S 6.8% 7.3% P 0.1% 82.0% 0.1% Initialization: 1.0% Other: 0.7% Total CPU: 1711.9 seconds ===================================== gnormi= 1.00218468 gnorms= 0.07283360 gnormp= 0.16299058 gnorm= 1.23800885 ecorri= -0.00481102 ecorrs= -0.18544868 ecorrp= -0.71791497 ecorr= -0.97957732 Reference coefficients greater than 0.0500000 ============================================= 2222222022002222220 0.9275423 222222202//022222\\ 0.1671135 2222222022002222202 -0.1415161 2222222020202222220 -0.1415153 22222220/20/22222\\ 0.1115690 22222220/\/\2222220 0.1098276 22222220220022222/\ 0.0937135 222222202/\02222220 -0.0937133 222222202/\022222/\ -0.0698295 RESULTS FOR STATE 1.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00218468 -0.00481102 0.96919881 Singles 0.07283360 -0.18544869 -0.40005812 Pairs 0.16299058 -0.71791498 -1.54871801 Total 1.23800885 -0.90817469 -0.97957732 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.86413194 Nuclear energy 212.10772655 Kinetic energy 279.31311925 One electron energy -797.50032044 Two electron energy 305.54888462 Virial quotient -1.00189962 Correlation energy -0.97957732 !RSPT2 STATE 1.1 Energy -279.843709261480 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000017 Dipole moment /Debye 0.00000000 0.00000000 0.00000042 !RSPT expec <1.1|H|1.1> -279.663283914202 Correlation energy -0.98935726 !RSPT3 STATE 1.1 Energy -279.853489205088 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2305.49 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 8832.32 8782.76 11.78 37.64 0.02 REAL TIME * 8882.21 SEC DISK USED * 7.76 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1777 conf 3564 CSFs N elec internal: 177675 conf 610830 CSFs N-1 el internal: 274075 conf 1746414 CSFs N-2 el internal: 155914 conf 1625094 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 9 ( 5 0 4 0 ) Number of active orbitals: 10 ( 3 4 1 2 ) Number of external orbitals: 320 ( 113 62 96 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -278.59217750 1 -278.86413194 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-01 Number of N-2 electron functions: 361 Number of N-1 electron functions: 1746414 Number of internal configurations: 153594 Number of singly external configurations: 138638156 Number of doubly external configurations: 4685479 Total number of contracted configurations: 143477229 Total number of uncontracted configurations:22021629422 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.55D-01 FXMAX= 0.38D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.80010146 Zeroth-order valence energy: -25.40413865 Zeroth-order total energy: -149.09651355 First-order energy: -129.49566394 Diagonal Coupling coefficients finished. Storage:88602119 words, CPU-Time: 9.16 seconds. Energy denominators for pairs finished in 0 passes. Storage: 3543080 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.09663541 -0.02899062 -278.62116812 -0.02899062 -0.89122927 0.97D-01 0.15D+00 127.80 2 1 2 1.25424608 -0.98551253 -279.57769003 -0.95652191 -0.00239164 0.48D-03 0.17D-03 391.27 3 1 2 1.25965802 -0.98853156 -279.58070905 -0.00301903 -0.00092009 0.14D-04 0.82D-06 655.38 4 1 2 1.25989419 -0.98861773 -279.58079522 -0.00008617 -0.00002833 0.12D-05 0.30D-07 919.19 5 1 2 1.25993161 -0.98862952 -279.58080702 -0.00001179 -0.00001272 0.79D-07 0.29D-08 1183.73 6 1 2 1.25993071 -0.98862929 -279.58080679 0.00000023 0.00000009 0.14D-07 0.17D-09 1472.19 7 1 2 1.25993271 -0.98862989 -279.58080739 -0.00000060 -0.00000050 0.84D-09 0.37D-10 1756.13 Energies without level shift correction: 7 1 2 1.25993271 -0.91065008 -279.50282758 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00880764 0.00543346 Space S -0.22645785 0.09893011 Space P -0.67538460 0.15556914 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.0% S 6.7% 7.2% P 0.1% 78.6% 0.1% Initialization: 0.7% Other: 0.8% Total CPU: 1756.1 seconds ===================================== gnormi= 1.00543346 gnorms= 0.09893011 gnormp= 0.15556914 gnorm= 1.25993271 ecorri= -0.00880764 ecorrs= -0.22645785 ecorrp= -0.67538460 ecorr= -0.98862989 Reference coefficients greater than 0.0500000 ============================================= 222222/\22002222220 0.9121184 222222/\22002222202 -0.1226263 222222/\2//022222\\ 0.1180448 22222/2\220022222/\ -0.1074975 22222/2\2/\02222220 -0.1074974 222222/\/20/22222\\ 0.1031899 222222/\2/\02222220 0.1031027 222222/\20202222220 -0.0935755 2222222/2/002222\2\ -0.0883726 22222/2\2/0\2222220 -0.0851538 222222/\/\/\2222220 0.0840142 222222/\220022222/\ 0.0834798 2222222/22/02222\\0 0.0733619 222222/\2/0\2222220 0.0710244 2222222/22\02222/\0 0.0554869 2222222/220/2222\\0 -0.0531560 222222//2\\02222220 0.0524814 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00543346 -0.00880763 0.96950619 Singles 0.09893011 -0.22645784 -0.49169928 Pairs 0.15556914 -0.67538459 -1.46643680 Total 1.25993271 -0.91065005 -0.98862989 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.59217750 Nuclear energy 212.10772655 Kinetic energy 278.59653925 One electron energy -791.97904013 Two electron energy 300.29050618 Virial quotient -1.00353295 Correlation energy -0.98862989 !RSPT2 STATE 2.1 Energy -279.580807390043 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.42393684 Dipole moment /Debye 0.00000000 0.00000000 -1.07746940 !RSPT expec <2.1|H|2.1> -279.374700089797 Correlation energy -0.98592591 !RSPT3 STATE 2.1 Energy -279.578103405486 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2305.49 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 17815.45 8983.13 8782.76 11.78 37.64 0.02 REAL TIME * 17906.38 SEC DISK USED * 7.77 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 3 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1644 conf 3416 CSFs N elec internal: 177630 conf 610785 CSFs N-1 el internal: 269521 conf 1741032 CSFs N-2 el internal: 146751 conf 1613904 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 9 ( 5 0 4 0 ) Number of active orbitals: 10 ( 3 4 1 2 ) Number of external orbitals: 320 ( 113 62 96 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 34 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.65586833 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 1741032 Number of internal configurations: 152796 Number of singly external configurations: 138217969 Number of doubly external configurations: 4685479 Total number of contracted configurations: 143056244 Total number of uncontracted configurations:21868194535 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.44D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.80010146 Zeroth-order valence energy: -20.99041207 Zeroth-order total energy: -144.68278697 First-order energy: -133.97308136 Diagonal Coupling coefficients finished. Storage:87774792 words, CPU-Time: 9.15 seconds. Energy denominators for pairs finished in 0 passes. Storage: 3510786 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.09558356 -0.02867507 -278.68454340 -0.02867507 -0.93094605 0.96D-01 0.18D+00 60.20 2 1 1 1.26755073 -0.99458457 -279.65045289 -0.96590950 0.00484562 0.55D-03 0.47D-03 321.07 3 1 1 1.26066247 -0.99425117 -279.65011950 0.00033340 -0.00108995 0.36D-04 0.62D-05 592.29 4 1 1 1.26090598 -0.99435131 -279.65021964 -0.00010014 0.00010387 0.10D-05 0.38D-06 853.14 5 1 1 1.26092882 -0.99435911 -279.65022744 -0.00000780 -0.00002093 0.13D-06 0.14D-07 1117.81 6 1 1 1.26092464 -0.99435791 -279.65022624 0.00000120 0.00000328 0.48D-08 0.12D-08 1379.39 7 1 1 1.26092709 -0.99435865 -279.65022698 -0.00000073 -0.00000079 0.65D-09 0.57D-10 1644.43 8 1 1 1.26092663 -0.99435851 -279.65022684 0.00000014 0.00000015 0.31D-10 0.59D-11 1907.21 Energies without level shift correction: 8 1 1 1.26092663 -0.91608052 -279.57194885 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00475608 0.00245385 Space S -0.18100392 0.08941616 Space P -0.73032052 0.16905662 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.0% S 7.1% 7.6% P 0.0% 81.8% 0.1% Initialization: 0.6% Other: 0.7% Total CPU: 1907.2 seconds ===================================== gnormi= 1.00245385 gnorms= 0.08941616 gnormp= 0.16905662 gnorm= 1.26092663 ecorri= -0.00475608 ecorrs= -0.18100392 ecorrp= -0.73032052 ecorr= -0.99435851 Reference coefficients greater than 0.0500000 ============================================= 222222202/00222222\ 0.6200861 2222222022/022222\0 0.6200852 22222220/\/0222222\ -0.2228789 222222202//\22222\0 0.1782578 22222220/20022222\2 -0.1575988 22222220/22022222\0 0.1575987 22222220200/222222\ 0.1455471 22222220220/222220\ -0.1455470 222222202/\/22222\0 -0.1029171 222222200/20222222\ -0.0808579 2222222002/022222\2 -0.0808573 222222202/02222220\ -0.0741302 2222222020/222222\0 -0.0741297 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00245385 -0.00475608 0.98403350 Singles 0.08941616 -0.18100390 -0.39294096 Pairs 0.16905662 -0.73032049 -1.58545105 Total 1.26092663 -0.91608047 -0.99435851 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.65586833 Nuclear energy 212.10772655 Kinetic energy 279.80279140 One electron energy -797.20055407 Two electron energy 305.44260068 Virial quotient -0.99945474 Correlation energy -0.99435851 !RSPT2 STATE 1.3 Energy -279.650226838204 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000076 Dipole moment /Debye 0.00000000 0.00000000 0.00000192 !RSPT expec <1.3|H|1.3> -279.438057872092 Correlation energy -0.98628357 !RSPT3 STATE 1.3 Energy -279.642151901114 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2305.49 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 26947.94 9132.49 8983.13 8782.76 11.78 37.64 0.02 REAL TIME * 27083.42 SEC DISK USED * 7.77 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 3 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1644 conf 3416 CSFs N elec internal: 177630 conf 610785 CSFs N-1 el internal: 269521 conf 1741032 CSFs N-2 el internal: 146751 conf 1613904 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 9 ( 5 0 4 0 ) Number of active orbitals: 10 ( 3 4 1 2 ) Number of external orbitals: 320 ( 113 62 96 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 34 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -278.59217750 1 -278.65586833 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.49D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 1741032 Number of internal configurations: 152796 Number of singly external configurations: 138217969 Number of doubly external configurations: 4685479 Total number of contracted configurations: 143056244 Total number of uncontracted configurations:21868194535 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.55D-01 FXMAX= 0.38D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.80010146 Zeroth-order valence energy: -25.40413693 Zeroth-order total energy: -149.09651184 First-order energy: -129.49566566 Diagonal Coupling coefficients finished. Storage:87774792 words, CPU-Time: 9.88 seconds. Energy denominators for pairs finished in 0 passes. Storage: 3510786 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.09660973 -0.02898292 -278.62116042 -0.02898292 -0.89123322 0.97D-01 0.15D+00 115.13 2 1 2 1.25432828 -0.98556290 -279.57774040 -0.95657998 -0.00242706 0.55D-03 0.18D-03 364.96 3 1 2 1.25985857 -0.98872158 -279.58089907 -0.00315868 -0.00098808 0.18D-04 0.10D-05 623.18 4 1 2 1.26011242 -0.98881558 -279.58099308 -0.00009401 -0.00002341 0.18D-05 0.44D-07 879.02 5 1 2 1.26015535 -0.98882920 -279.58100670 -0.00001361 -0.00001552 0.13D-06 0.49D-08 1132.32 6 1 2 1.26015308 -0.98882857 -279.58100607 0.00000063 0.00000059 0.23D-07 0.39D-09 1387.02 7 1 2 1.26015587 -0.98882941 -279.58100691 -0.00000084 -0.00000072 0.18D-08 0.69D-10 1641.69 Energies without level shift correction: 7 1 2 1.26015587 -0.91078265 -279.50296015 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00882202 0.00550361 Space S -0.22651316 0.09903059 Space P -0.67544747 0.15562167 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.6% S 7.2% 7.6% P 0.1% 78.0% 0.1% Initialization: 0.8% Other: 0.8% Total CPU: 1641.7 seconds ===================================== gnormi= 1.00550361 gnorms= 0.09903059 gnormp= 0.15562167 gnorm= 1.26015587 ecorri= -0.00882202 ecorrs= -0.22651316 ecorrp= -0.67544747 ecorr= -0.98882941 Reference coefficients greater than 0.0500000 ============================================= 2222222/22002222\20 0.9121182 2222222/20202222\20 -0.1270147 22222/2\2/00222222\ 0.1074974 22222/2\22/022222\0 -0.1074973 2222222/22002222\/\ -0.1031033 2222222/22002222\02 -0.0979641 222222/\22/022222\0 -0.0953071 2222222/2//02222\\\ 0.0930419 222222/\2/00222222\ 0.0912764 22222/2\220/22222\0 0.0851538 2222222//\/\2222\20 0.0799926 222222/\220/22222\0 0.0710241 2222222/2/0\2222\20 -0.0698615 2222222/2\/02222\20 0.0672375 2222222//20/2222\\\ 0.0669765 2222222/2/\02222\20 -0.0575747 2222222/2\/02222/\\ 0.0572957 2222222/\//\2222\20 -0.0524899 2222222/22002222/\\ 0.0524834 RESULTS FOR STATE 2.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00550361 -0.00882201 0.96967347 Singles 0.09903059 -0.22651320 -0.49184709 Pairs 0.15562167 -0.67544747 -1.46665580 Total 1.26015587 -0.91078268 -0.98882941 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.59217750 Nuclear energy 212.10772655 Kinetic energy 278.59613058 One electron energy -791.97825006 Two electron energy 300.28951659 Virial quotient -1.00353514 Correlation energy -0.98882941 !RSPT2 STATE 2.3 Energy -279.581006910832 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.43990756 Dipole moment /Debye 0.00000000 0.00000000 1.11806026 !RSPT expec <2.3|H|2.3> -279.374379209412 Correlation energy -0.98569619 !RSPT3 STATE 2.3 Energy -279.577873685575 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2305.49 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 35783.09 8835.14 9132.49 8983.13 8782.76 11.78 37.64 0.02 REAL TIME * 35958.47 SEC DISK USED * 7.77 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1777 conf 3564 CSFs N elec internal: 177675 conf 610830 CSFs N-1 el internal: 274075 conf 1746414 CSFs N-2 el internal: 155914 conf 1625094 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 9 ( 5 0 4 0 ) Number of active orbitals: 10 ( 3 4 1 2 ) Number of external orbitals: 320 ( 113 62 96 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.86413194 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 1746414 Number of internal configurations: 153594 Number of singly external configurations: 138638156 Number of doubly external configurations: 4685479 Total number of contracted configurations: 143477229 Total number of uncontracted configurations:22021629422 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.42D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.80010146 Zeroth-order valence energy: -14.38109465 Zeroth-order total energy: -138.07346955 First-order energy: -140.79066239 Diagonal Coupling coefficients finished. Storage:88602119 words, CPU-Time: 9.86 seconds. Energy denominators for pairs finished in 0 passes. Storage: 3543080 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.07127901 -0.02138370 -278.88551564 -0.02138370 -0.91542241 0.71D-01 0.17D+00 59.37 2 1 1 1.23897972 -0.97190903 -279.83604097 -0.95052533 0.00414558 0.26D-03 0.33D-03 321.02 3 1 1 1.23157746 -0.97115229 -279.83528424 0.00075674 -0.00089566 0.36D-05 0.16D-05 568.44 4 1 1 1.23189386 -0.97125752 -279.83538946 -0.00010523 0.00005694 0.42D-07 0.22D-07 834.46 5 1 1 1.23187750 -0.97125273 -279.83538467 0.00000479 -0.00000738 0.72D-09 0.29D-09 1093.87 6 1 1 1.23187921 -0.97125324 -279.83538518 -0.00000051 0.00000067 0.13D-10 0.51D-11 1352.44 7 1 1 1.23187907 -0.97125320 -279.83538514 0.00000004 -0.00000008 0.26D-12 0.91D-13 1603.81 Energies without level shift correction: 7 1 1 1.23187907 -0.90168948 -279.76582142 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00467878 0.00205003 Space S -0.18027323 0.06756181 Space P -0.71673747 0.16226723 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.2% S 7.4% 7.7% P 0.1% 81.0% 0.1% Initialization: 0.8% Other: 0.8% Total CPU: 1603.8 seconds ===================================== gnormi= 1.00205003 gnorms= 0.06756181 gnormp= 0.16226723 gnorm= 1.23187907 ecorri= -0.00467878 ecorrs= -0.18027323 ecorrp= -0.71673747 ecorr= -0.97125320 Reference coefficients greater than 0.0500000 ============================================= 2222222022002222220 0.9275423 222222202//022222\\ 0.1671135 2222222022002222202 -0.1415161 2222222020202222220 -0.1415153 22222220/20/22222\\ 0.1115690 22222220/\/\2222220 0.1098276 22222220220022222/\ 0.0937135 222222202/\02222220 -0.0937133 222222202/\022222/\ -0.0698295 RESULTS FOR STATE 1.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00205003 -0.00467878 0.96117374 Singles 0.06756181 -0.18027324 -0.38836199 Pairs 0.16226723 -0.71673747 -1.54406495 Total 1.23187907 -0.90168949 -0.97125320 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.86413194 Nuclear energy 212.10772655 Kinetic energy 279.37403284 One electron energy -797.64511326 Two electron energy 305.70200157 Virial quotient -1.00165138 Correlation energy -0.97125320 !RSPT2 STATE 1.1 Energy -279.835385138000 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000016 Dipole moment /Debye 0.00000000 0.00000000 0.00000040 !RSPT expec <1.1|H|1.1> -279.667399221588 Correlation energy -0.98952817 !RSPT3 STATE 1.1 Energy -279.853660110758 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2305.49 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 44599.76 8816.67 8835.14 9132.49 8983.13 8782.76 11.78 37.64 0.02 REAL TIME * 44815.64 SEC DISK USED * 7.77 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1777 conf 3564 CSFs N elec internal: 177675 conf 610830 CSFs N-1 el internal: 274075 conf 1746414 CSFs N-2 el internal: 155914 conf 1625094 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 9 ( 5 0 4 0 ) Number of active orbitals: 10 ( 3 4 1 2 ) Number of external orbitals: 320 ( 113 62 96 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -278.59217750 1 -278.86413194 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-01 Number of N-2 electron functions: 361 Number of N-1 electron functions: 1746414 Number of internal configurations: 153594 Number of singly external configurations: 138638156 Number of doubly external configurations: 4685479 Total number of contracted configurations: 143477229 Total number of uncontracted configurations:22021629422 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.55D-01 FXMAX= 0.38D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.80010146 Zeroth-order valence energy: -18.29330626 Zeroth-order total energy: -141.98568117 First-order energy: -136.60649633 Diagonal Coupling coefficients finished. Storage:88602119 words, CPU-Time: 8.97 seconds. Energy denominators for pairs finished in 0 passes. Storage: 3543080 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.08267763 -0.02480329 -278.61698079 -0.02480329 -0.87677292 0.83D-01 0.15D+00 125.46 2 1 2 1.23730626 -0.96543215 -279.55760965 -0.94062886 -0.00243942 0.28D-03 0.15D-03 385.34 3 1 2 1.24218556 -0.96808697 -279.56026447 -0.00265482 -0.00075172 0.35D-05 0.48D-06 645.48 4 1 2 1.24242480 -0.96816745 -279.56034494 -0.00008048 -0.00003234 0.63D-07 0.77D-08 905.87 5 1 2 1.24243926 -0.96817191 -279.56034941 -0.00000447 -0.00000677 0.18D-08 0.13D-09 1166.00 6 1 2 1.24244079 -0.96817237 -279.56034987 -0.00000046 -0.00000048 0.68D-10 0.43D-11 1415.22 7 1 2 1.24244102 -0.96817244 -279.56034993 -0.00000007 -0.00000010 0.27D-11 0.16D-12 1668.76 Energies without level shift correction: 7 1 2 1.24244102 -0.89544013 -279.48761763 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00810450 0.00437607 Space S -0.21550883 0.08503657 Space P -0.67182681 0.15302838 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.2% S 7.0% 7.4% P 0.1% 77.8% 0.1% Initialization: 0.7% Other: 0.7% Total CPU: 1668.8 seconds ===================================== gnormi= 1.00437607 gnorms= 0.08503657 gnormp= 0.15302838 gnorm= 1.24244102 ecorri= -0.00810450 ecorrs= -0.21550883 ecorrp= -0.67182681 ecorr= -0.96817244 Reference coefficients greater than 0.0500000 ============================================= 222222/\22002222220 0.9121184 222222/\22002222202 -0.1226263 222222/\2//022222\\ 0.1180448 22222/2\220022222/\ -0.1074975 22222/2\2/\02222220 -0.1074974 222222/\/20/22222\\ 0.1031899 222222/\2/\02222220 0.1031027 222222/\20202222220 -0.0935755 2222222/2/002222\2\ -0.0883726 22222/2\2/0\2222220 -0.0851538 222222/\/\/\2222220 0.0840142 222222/\220022222/\ 0.0834798 2222222/22/02222\\0 0.0733619 222222/\2/0\2222220 0.0710244 2222222/22\02222/\0 0.0554869 2222222/220/2222\\0 -0.0531560 222222//2\\02222220 0.0524814 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00437607 -0.00810449 0.95064683 Singles 0.08503657 -0.21550881 -0.46602713 Pairs 0.15302838 -0.67182679 -1.45279213 Total 1.24244102 -0.89544009 -0.96817244 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.59217750 Nuclear energy 212.10772655 Kinetic energy 278.53521981 One electron energy -791.87904170 Two electron energy 300.21096521 Virial quotient -1.00368043 Correlation energy -0.96817244 !RSPT2 STATE 2.1 Energy -279.560349934320 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.52126320 Dipole moment /Debye 0.00000000 0.00000000 -1.32483212 !RSPT expec <2.1|H|2.1> -279.384897811938 Correlation energy -0.98490825 !RSPT3 STATE 2.1 Energy -279.577085745731 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2305.49 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 53433.22 8833.45 8816.67 8835.14 9132.49 8983.13 8782.76 11.78 37.64 0.02 REAL TIME * 53689.02 SEC DISK USED * 7.77 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 3 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1644 conf 3416 CSFs N elec internal: 177630 conf 610785 CSFs N-1 el internal: 269521 conf 1741032 CSFs N-2 el internal: 146751 conf 1613904 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 9 ( 5 0 4 0 ) Number of active orbitals: 10 ( 3 4 1 2 ) Number of external orbitals: 320 ( 113 62 96 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 34 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.65586833 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 1741032 Number of internal configurations: 152796 Number of singly external configurations: 138217969 Number of doubly external configurations: 4685479 Total number of contracted configurations: 143056244 Total number of uncontracted configurations:21868194535 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.44D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.80010146 Zeroth-order valence energy: -13.96251200 Zeroth-order total energy: -137.65488690 First-order energy: -141.00098142 Diagonal Coupling coefficients finished. Storage:87774792 words, CPU-Time: 9.10 seconds. Energy denominators for pairs finished in 0 passes. Storage: 3510786 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.06896693 -0.02069008 -278.67655841 -0.02069008 -0.90872894 0.69D-01 0.17D+00 60.52 2 1 1 1.24028729 -0.96578952 -279.62165785 -0.94509944 0.00391822 0.28D-03 0.30D-03 327.60 3 1 1 1.23274383 -0.96484459 -279.62071291 0.00094494 -0.00072391 0.44D-05 0.25D-05 584.64 4 1 1 1.23309057 -0.96496017 -279.62082850 -0.00011558 0.00005341 0.87D-07 0.47D-07 853.23 5 1 1 1.23306838 -0.96495370 -279.62082203 0.00000646 -0.00000729 0.20D-08 0.11D-08 1112.76 6 1 1 1.23307140 -0.96495461 -279.62082294 -0.00000091 0.00000082 0.54D-10 0.27D-10 1370.02 7 1 1 1.23307103 -0.96495450 -279.62082283 0.00000011 -0.00000012 0.14D-11 0.75D-12 1633.69 Energies without level shift correction: 7 1 1 1.23307103 -0.89503319 -279.55090152 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00434060 0.00199401 Space S -0.16538772 0.06516220 Space P -0.72530488 0.16591483 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.3% S 7.3% 7.7% P 0.1% 81.1% 0.1% Initialization: 0.7% Other: 0.8% Total CPU: 1633.7 seconds ===================================== gnormi= 1.00199401 gnorms= 0.06516220 gnormp= 0.16591483 gnorm= 1.23307103 ecorri= -0.00434060 ecorrs= -0.16538772 ecorrp= -0.72530488 ecorr= -0.96495450 Reference coefficients greater than 0.0500000 ============================================= 222222202/00222222\ 0.6200861 2222222022/022222\0 0.6200852 22222220/\/0222222\ -0.2228789 222222202//\22222\0 0.1782578 22222220/20022222\2 -0.1575988 22222220/22022222\0 0.1575987 22222220200/222222\ 0.1455471 22222220220/222220\ -0.1455470 222222202/\/22222\0 -0.1029171 222222200/20222222\ -0.0808579 2222222002/022222\2 -0.0808573 222222202/02222220\ -0.0741302 2222222020/222222\0 -0.0741297 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00199401 -0.00434060 0.95559515 Singles 0.06516220 -0.16538774 -0.35661612 Pairs 0.16591483 -0.72530489 -1.56393353 Total 1.23307103 -0.89503322 -0.96495450 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.65586833 Nuclear energy 212.10772655 Kinetic energy 279.90354262 One electron energy -797.45648882 Two electron energy 305.72793944 Virial quotient -0.99898994 Correlation energy -0.96495450 !RSPT2 STATE 1.3 Energy -279.620822830821 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000081 Dipole moment /Debye 0.00000000 0.00000000 0.00000207 !RSPT expec <1.3|H|1.3> -279.454639797116 Correlation energy -0.98494202 !RSPT3 STATE 1.3 Energy -279.640810351910 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2305.49 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 62081.15 8647.93 8833.45 8816.67 8835.14 9132.49 8983.13 8782.76 11.78 37.64 0.02 REAL TIME * 62377.27 SEC DISK USED * 7.77 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 3 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1644 conf 3416 CSFs N elec internal: 177630 conf 610785 CSFs N-1 el internal: 269521 conf 1741032 CSFs N-2 el internal: 146751 conf 1613904 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 9 ( 5 0 4 0 ) Number of active orbitals: 10 ( 3 4 1 2 ) Number of external orbitals: 320 ( 113 62 96 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 34 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -278.59217750 1 -278.65586833 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.49D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 1741032 Number of internal configurations: 152796 Number of singly external configurations: 138217969 Number of doubly external configurations: 4685479 Total number of contracted configurations: 143056244 Total number of uncontracted configurations:21868194535 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.55D-01 FXMAX= 0.38D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.80010146 Zeroth-order valence energy: -18.29330461 Zeroth-order total energy: -141.98567952 First-order energy: -136.60649798 Diagonal Coupling coefficients finished. Storage:87774792 words, CPU-Time: 8.71 seconds. Energy denominators for pairs finished in 0 passes. Storage: 3510786 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.08267602 -0.02480281 -278.61698030 -0.02480281 -0.87677612 0.83D-01 0.15D+00 112.72 2 1 2 1.23735217 -0.96545011 -279.55762760 -0.94064730 -0.00246904 0.31D-03 0.16D-03 358.55 3 1 2 1.24228555 -0.96819864 -279.56037614 -0.00274853 -0.00079704 0.40D-05 0.53D-06 614.94 4 1 2 1.24254544 -0.96828636 -279.56046386 -0.00008772 -0.00003066 0.78D-07 0.89D-08 872.03 5 1 2 1.24255987 -0.96829084 -279.56046834 -0.00000448 -0.00000781 0.22D-08 0.14D-09 1124.74 6 1 2 1.24256140 -0.96829130 -279.56046880 -0.00000046 -0.00000045 0.84D-10 0.54D-11 1390.83 7 1 2 1.24256165 -0.96829137 -279.56046887 -0.00000007 -0.00000013 0.33D-11 0.16D-12 1640.52 Energies without level shift correction: 7 1 2 1.24256165 -0.89552288 -279.48770038 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00811062 0.00439588 Space S -0.21555052 0.08510876 Space P -0.67186173 0.15305701 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.5% S 7.1% 7.5% P 0.1% 78.3% 0.1% Initialization: 0.7% Other: 0.8% Total CPU: 1640.5 seconds ===================================== gnormi= 1.00439588 gnorms= 0.08510876 gnormp= 0.15305701 gnorm= 1.24256165 ecorri= -0.00811062 ecorrs= -0.21555052 ecorrp= -0.67186173 ecorr= -0.96829137 Reference coefficients greater than 0.0500000 ============================================= 2222222/22002222\20 0.9121182 2222222/20202222\20 -0.1270147 22222/2\2/00222222\ 0.1074974 22222/2\22/022222\0 -0.1074973 2222222/22002222\/\ -0.1031033 2222222/22002222\02 -0.0979641 222222/\22/022222\0 -0.0953071 2222222/2//02222\\\ 0.0930419 222222/\2/00222222\ 0.0912764 22222/2\220/22222\0 0.0851538 2222222//\/\2222\20 0.0799926 222222/\220/22222\0 0.0710241 2222222/2/0\2222\20 -0.0698615 2222222/2\/02222\20 0.0672375 2222222//20/2222\\\ 0.0669765 2222222/2/\02222\20 -0.0575747 2222222/2\/02222/\\ 0.0572957 2222222/\//\2222\20 -0.0524899 2222222/22002222/\\ 0.0524834 RESULTS FOR STATE 2.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00439588 -0.00811062 0.95075199 Singles 0.08510876 -0.21555051 -0.46613149 Pairs 0.15305701 -0.67186171 -1.45291187 Total 1.24256165 -0.89552284 -0.96829137 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.59217750 Nuclear energy 212.10772655 Kinetic energy 278.53498135 One electron energy -791.87860831 Two electron energy 300.21041289 Virial quotient -1.00368172 Correlation energy -0.96829137 !RSPT2 STATE 2.3 Energy -279.560468870389 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.52880909 Dipole moment /Debye 0.00000000 0.00000000 1.34401061 !RSPT expec <2.3|H|2.3> -279.384730888410 Correlation energy -0.98479646 !RSPT3 STATE 2.3 Energy -279.576973958098 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2305.49 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT CPU TIMES * 70898.62 8817.47 8647.93 8833.45 8816.67 8835.14 9132.49 8983.13 8782.76 11.78 37.64 REAL TIME * 71234.46 SEC DISK USED * 7.77 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -279.576973958098 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 -279.57697396 -279.64081035 -279.57708575 -279.85366011 -279.57787369 -279.64215190 -279.57810341 -279.85348921 ********************************************************************************************************************************** Molpro calculation terminated