Working directory : /state/partition2/1197259/molpro.FjFwH3MlO9/ Global scratch directory : /state/partition2/1197259/molpro.FjFwH3MlO9/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1197259/molpro.FjFwH3MlO9/ 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 ***,C3NH, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and S1(A'') states at S1 op memory,1000,m file,2,c3nh_sa2cas8_avtz_as.wfu GEOMTYP=xyz BOHR GEOMETRY={ C 1.9941117501 0.0000000000 2.8178107729 C -0.0730426927 0.0000000000 1.3312577372 C -0.6363012623 0.0000000000 -1.1455667849 N -1.3975575595 0.0000000000 -3.2615464274 H 1.9074985704 0.0000000000 4.8727918037} BASIS=AVTZ INT {MULTI occ,13,4 closed,9,0 pspace,1.0 wf,26,1,0 wf,26,2,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,26,1,0} {RS3,shift=0.3 wf,26,2,0} {RS3,shift=0.3,ipea=0.25 wf,26,1,0} {RS3,shift=0.3,ipea=0.25 wf,26,2,0} 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 * C3NH, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and S1(A'') state 64 bit serial version DATE: 01-Feb-22 TIME: 16:07:27 ********************************************************************************************************************************** SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1 ********************************************************************************************************************************** Memory per process: 1000 MW Total memory per node: 1000 MW GA preallocation disabled GA check disabled Variable memory set to 1000.0 MW Permanent file 2 c3nh_sa2cas8_avtz_as.wfu assigned. Implementation=df Size= 19.80 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 = 26.00000000 _OPTCONV = 0.00306630 _PROGRAM = OPTG _DMX = 0.29610436 _DMZ = 1.14652355 _DMX_SCF = 0.34871110 _DMY_SCF = 0.00000000 _DMZ_SCF = 1.40550983 _HOMO = 2.20000000 _EHOMO = -0.40056265 _LUMO = 12.10000000 _ELUMO = -0.00121285 _ENERGY = -168.55121940 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 75.69105663 _VIRIAL = 0.00076002 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _OPTCONVMX = 0.00291046 _OPTCONVRMS = 0.00137129 _OPTGRAD = 0.00036625 _OPTGRADMX = 0.00027200 _OPTGRADRMS = 0.00004069 _OPTSTEP = 7.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 03-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/CYANOACETYLENE/molpro.xml _PGROUP = Cs _TIME = 16:02:12 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC = 0.42581740 _DMY_CC = -0.00000000 _DMZ_CC = 0.27082887 _DMX_NUC = -0.33385989 _DMY_NUC = 0.00000000 _DMZ_NUC = 0.17669013 _TRDMX = -0.00000000 _TRDMY = -0.19905993 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 19.80 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.02 REAL TIME * 0.34 SEC DISK USED * 31.28 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 Cs ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 1.994111750 0.000000000 2.817810773 2 C 6.00 -0.073042693 0.000000000 1.331257737 3 C 6.00 -0.636301262 0.000000000 -1.145566785 4 N 7.00 -1.397557560 0.000000000 -3.261546427 5 H 1.00 1.907498570 0.000000000 4.872791804 Bond lengths in Bohr (Angstrom) 1-2 2.546167202 1-5 2.056805504 2-3 2.540062977 3-4 2.248750986 ( 1.347373658) ( 1.088414600) ( 1.344143442) ( 1.189987775) Bond angles 1-2-3 138.53288021 2-1-5 123.30758006 2-3-4 173.02485371 NUCLEAR CHARGE: 26 NUMBER OF PRIMITIVE AOS: 295 NUMBER OF SYMMETRY AOS: 257 NUMBER OF CONTRACTIONS: 207 ( 136A' + 71A" ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" ) NUMBER OF OUTER CORE ORBITALS: 4 ( 4A' + 0A" ) NUMBER OF VALENCE ORBITALS: 17 ( 13A' + 4A" ) NUCLEAR REPULSION ENERGY 75.48809498 Eigenvalues of metric 1 0.145E-04 0.237E-04 0.444E-04 0.792E-04 0.157E-03 0.220E-03 0.530E-03 0.616E-03 2 0.701E-03 0.105E-02 0.228E-02 0.484E-02 0.557E-02 0.860E-02 0.114E-01 0.118E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 638.321 MB (compressed) written to integral file ( 57.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 118101520. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 8 SEGMENT LENGTH: 15998004 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 138590399. AND WROTE 114178959. INTEGRALS IN 330 RECORDS. CPU TIME: 1.29 SEC, REAL TIME: 2.01 SEC SORT2 READ 114178959. AND WROTE 118101520. INTEGRALS IN 2435 RECORDS. CPU TIME: 1.37 SEC, REAL TIME: 1.79 SEC FILE SIZES: FILE 1: 669.5 MBYTE, FILE 4: 1384.2 MBYTE, TOTAL: 2053.7 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 563.05 500 700 610 900 950 970 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 19.80 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 9.04 8.92 0.02 REAL TIME * 11.16 SEC DISK USED * 1.93 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: 9 ( 9 0 ) Number of active orbitals: 8 ( 4 4 ) Number of external orbitals: 190 ( 123 67 ) State symmetry 1 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 900 (2468 determinants, 4900 intermediate states) State symmetry 2 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=2 Number of states: 1 Number of CSFs: 864 (2432 determinants, 4900 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state 1.2) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 1903 ( 36 closed/active, 1107 closed/virtual, 0 active/active, 760 active/virtual ) Total number of variables: 6803 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 19 61 0 -168.62162900 -168.62609917 -0.00447017 0.10037918 0.00014026 0.00010813 0.96E-01 2.31 2 19 59 0 -168.62609747 -168.62609785 -0.00000038 0.00088789 0.00000130 0.00000028 0.95E-03 4.64 3 11 20 0 -168.62609785 -168.62609785 0.00000000 0.00000019 0.00000000 0.00000001 0.27E-06 6.65 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.72E-08) Final energy: -168.62609785 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 0.99896 2.1 2.00000 0.00000 1 1 s -0.95317 2 1 s -0.30246 3.1 2.00000 0.00000 1 1 s -0.30236 2 1 s 0.95273 4.1 2.00000 0.00000 3 1 s 0.99950 5.1 2.00000 0.00000 3 2 s 0.60922 3 1 pz -0.26131 4 2 s 0.70681 4 1 pz 0.26522 6.1 2.00000 0.00000 1 2 s 0.53686 2 2 s 0.68345 3 1 pz 0.29344 7.1 2.00000 0.00000 1 2 s 0.51721 2 1 pz 0.47821 3 2 s -0.39516 3 1 pz -0.40292 5 1 s 0.36382 8.1 2.00000 0.00000 1 1 px 0.26866 1 1 pz 0.59908 2 1 px -0.31684 2 1 pz -0.30512 3 2 s 0.25737 5 1 s 0.65760 5 3 s -0.28213 9.1 2.00000 0.00000 3 2 s 0.27725 3 1 pz -0.39329 4 2 s -0.49159 4 1 pz 0.70800 10.1 1.00000 0.00000 1 2 s 0.30098 1 1 px 0.35222 2 2 s -0.31109 2 1 px 0.40135 2 1 pz -0.31828 3 1 px 0.36152 11.1 1.00000 0.00000 1 1 px 0.27251 3 1 px -0.44527 4 1 px -0.60071 12.1 1.00000 0.00000 1 1 px 0.62233 2 1 px -0.58296 4 1 px 0.30405 5 1 s -0.25489 13.1 1.00000 0.00000 2 5 s 0.36629 2 1 px -0.35438 2 1 pz 0.25364 3 1 px 0.86373 3 1 pz -0.31687 4 1 px -0.84318 4 1 pz 0.25337 1.2 1.00000 0.00000 2 1 py 0.31439 3 1 py 0.61159 4 1 py 0.53747 2.2 1.00000 0.00000 1 1 py 0.55135 2 1 py 0.56016 4 1 py -0.40349 3.2 1.00000 0.00000 1 1 py 0.54014 3 1 py -0.69250 4 1 py 0.81844 4.2 1.00000 0.00000 1 1 py 0.68599 2 1 py -0.88389 3 1 py 0.64165 4 1 py -0.45115 CI Coefficients of symmetry 1 ============================= 2200 2200 0.89008787 0220 2200 -0.14148925 2020 2200 -0.12137787 2200 2020 -0.10290777 ba20 2200 -0.09684345 ab20 2200 0.09684345 2200 0220 -0.08509081 2200 2002 -0.07861887 2002 2200 -0.07839718 2ab0 2ba0 0.06653229 2ba0 2ab0 0.06653229 a2b0 2b0a 0.06615336 b2a0 2a0b 0.06615336 2200 20ab -0.06162615 2200 20ba 0.06162615 2b0a a2b0 0.05903783 2a0b b2a0 0.05903783 Energy: -168.70501887 CI Coefficients of symmetry 2 ============================= 22b0 2a00 -0.65927858 22a0 2b00 0.65927858 22b0 0a20 0.07008465 22a0 0b20 -0.07008465 20b2 2a00 0.06202437 20a2 2b00 -0.06202437 22b0 aba0 0.05994984 22a0 bab0 0.05994984 2b00 22a0 0.05646466 2a00 22b0 -0.05646466 220b a200 -0.05596633 220a b200 0.05596633 Energy: -168.54717683 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -168.705018874273 Nuclear energy 75.48809498 Kinetic energy 168.25533528 One electron energy -376.23163136 Two electron energy 132.03851751 Virial ratio 2.00267263 !MCSCF STATE 1.1 Dipole moment 0.37090765 0.00000000 1.27111951 Dipole moment /Debye 0.94269148 0.00000000 3.23065192 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -168.547176826531 Nuclear energy 75.48809498 Kinetic energy 168.50010358 One electron energy -376.02023185 Two electron energy 131.98496005 Virial ratio 2.00027937 !MCSCF STATE 1.2 Dipole moment 0.27432759 0.00000000 1.13953940 Dipole moment /Debye 0.69722551 0.00000000 2.89623055 State-averaged charge density matrix saved on record 2141.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMX|1.1> 0.370907654806 au = 0.942691477302 Debye !MCSCF expec <1.2|DMX|1.2> 0.274327589258 au = 0.697225514306 Debye !MCSCF expec <1.1|DMZ|1.1> 1.271119510088 au = 3.230651924450 Debye !MCSCF expec <1.2|DMZ|1.2> 1.139539400814 au = 2.896230550321 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMY|1.2> -0.199059933306 au = -0.505926745292 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.59701 4 1 s 0.99896 2.1 2.00000 -11.30981 1 1 s 0.44356 2 1 s 0.89555 3.1 2.00000 -11.30781 1 1 s -0.89622 2 1 s 0.44287 4.1 2.00000 -11.29239 3 1 s 0.99897 5.1 2.00000 -1.23123 3 2 s 0.61385 4 2 s 0.70424 4 1 pz 0.25776 6.1 2.00000 -1.07666 1 2 s 0.52185 2 2 s 0.68370 3 1 pz 0.31117 4 2 s -0.25085 7.1 2.00000 -0.89376 1 2 s 0.52952 2 1 pz 0.48576 3 2 s -0.39135 3 1 pz -0.40084 5 1 s 0.35045 8.1 2.00000 -0.67704 1 1 px 0.26633 1 1 pz 0.60291 2 1 px -0.31237 2 1 pz -0.29049 5 1 s 0.66512 5 3 s -0.28687 9.1 2.00000 -0.58609 3 2 s 0.28171 3 1 pz -0.39593 4 2 s -0.48454 4 1 pz 0.70976 10.1 1.93723 -0.52982 2 1 px 0.30670 3 1 px 0.51857 4 1 px 0.45327 11.1 1.87612 -0.41282 1 2 s 0.35060 1 1 px 0.41282 1 1 pz -0.26365 2 2 s -0.26028 2 1 px 0.27426 2 1 pz -0.26739 3 1 px -0.26258 4 1 px -0.43836 12.1 0.59711 -0.07279 1 1 px 0.59509 2 1 px -0.56812 4 1 px 0.37135 13.1 0.06775 0.31273 1 1 px 0.25069 2 5 s 0.37565 2 1 px -0.39167 2 1 pz 0.26941 3 1 px 0.85021 3 1 pz -0.32030 4 1 px -0.82560 1.2 1.92385 -0.51111 2 1 py 0.36248 3 1 py 0.59421 4 1 py 0.50513 2.2 1.44294 -0.31259 1 1 py 0.54038 2 1 py 0.53338 4 1 py -0.43633 3.2 0.10739 0.11111 1 1 py 0.75853 2 1 py -0.54356 3 1 py -0.39017 4 1 py 0.58248 4.2 0.04762 0.38479 1 1 py 0.42914 2 1 py -0.72645 3 1 py 0.86012 4 1 py -0.73501 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 ============================= 2200 2200 0.89204501 2020 2200 -0.19899157 2200 2020 -0.14400570 2ab0 2ba0 0.09222474 2ba0 2ab0 0.09222474 0202 2200 -0.07058106 baab 2200 -0.06751459 abba 2200 -0.06751459 0220 2200 -0.06639330 ba20 2200 -0.06458908 ab20 2200 0.06458908 2200 baab -0.06262411 2200 abba -0.06262411 2020 2020 0.05892725 2200 0202 -0.05865650 2bb0 2aa0 -0.05815047 2aa0 2bb0 -0.05815047 2200 0220 -0.05586624 Energy: -168.70501887 CI Coefficients of symmetry 2 ============================= 22b0 2a00 -0.65787573 22a0 2b00 0.65787573 2b00 22a0 0.07900654 2a00 22b0 -0.07900654 2b20 20a0 -0.07202742 2a20 20b0 0.07202742 220b a200 -0.05742965 220a b200 0.05742965 Energy: -168.54717683 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 602.21 500 700 610 900 950 970 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 19.81 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 16.92 7.88 8.92 0.02 REAL TIME * 19.60 SEC DISK USED * 1.93 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: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 563 conf 900 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 21791 conf 95172 CSFs N-2 el internal: 14309 conf 99988 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 5 ( 5 0 ) Number of active orbitals: 8 ( 4 4 ) Number of external orbitals: 190 ( 123 67 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 1.16 sec, npass= 1 Memory used: 2.30 MW Number of p-space configurations: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.70501887 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.51D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 95172 Number of internal configurations: 23220 Number of singly external configurations: 9044140 Number of doubly external configurations: 1546060 Total number of contracted configurations: 10613420 Total number of uncontracted configurations: 962114720 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.29D-01 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 75.48809498 Core energy: -181.28873209 Zeroth-order valence energy: -12.27006327 Zeroth-order total energy: -118.07070038 First-order energy: -50.63431849 Diagonal Coupling coefficients finished. Storage: 6948345 words, CPU-Time: 0.44 seconds. Energy denominators for pairs finished in 0 passes. Storage: 731719 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 1.05254196 -0.01576259 -168.72078146 -0.01576259 -0.44825131 0.53D-01 0.72D-01 6.06 2 1 1 1.12770026 -0.49138233 -169.19640120 -0.47561974 0.00055746 0.15D-03 0.19D-03 17.93 3 1 1 1.12770279 -0.49236705 -169.19738592 -0.00098472 -0.00068368 0.26D-05 0.75D-06 30.18 4 1 1 1.12781026 -0.49240696 -169.19742583 -0.00003991 0.00000738 0.17D-07 0.17D-07 43.32 5 1 1 1.12781559 -0.49240863 -169.19742750 -0.00000167 -0.00000533 0.41D-09 0.15D-09 56.13 6 1 1 1.12781657 -0.49240892 -169.19742780 -0.00000030 0.00000006 0.49D-11 0.38D-11 68.95 7 1 1 1.12781665 -0.49240894 -169.19742782 -0.00000002 -0.00000005 0.13D-12 0.54D-13 81.17 Energies without level shift correction: 7 1 1 1.12781665 -0.45406395 -169.15908282 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00777970 0.00404843 Space S -0.13870458 0.05234942 Space P -0.30757968 0.07141880 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.6% S 9.4% 7.9% P 0.1% 74.2% 0.5% Initialization: 2.9% Other: 1.3% Total CPU: 81.2 seconds ===================================== gnormi= 1.00404843 gnorms= 0.05234942 gnormp= 0.07141880 gnorm= 1.12781665 ecorri= -0.00777970 ecorrs= -0.13870458 ecorrp= -0.30757968 ecorr= -0.49240894 Reference coefficients greater than 0.0500000 ============================================= 2222222002200 0.8920449 2222220202200 -0.1989920 2222222002020 -0.1440062 222222/\02/\0 -0.1262992 22222/\/\2200 0.1152683 222222200/\/\ 0.1047669 222222//02\\0 -0.1007200 22222/\202200 0.0913420 2222202022200 -0.0705811 22222/2\02/0\ -0.0689093 222222/0\/2\0 -0.0674026 2222202202200 -0.0663926 22222/20\/20\ -0.0655749 2222220202020 0.0589278 2222222000202 -0.0586566 22222/2\0/2\0 -0.0571216 2222222000220 -0.0558657 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 0.00404843 -0.00777969 0.47553558 Singles 0.05234942 -0.13870457 -0.30083592 Pairs 0.07141880 -0.30757967 -0.66710860 Total 1.12781665 -0.45406394 -0.49240894 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.70501887 Nuclear energy 75.48809498 Kinetic energy 168.62412819 One electron energy -376.03334677 Two electron energy 131.34782397 Virial quotient -1.00339987 Correlation energy -0.49240894 !RSPT2 STATE 1.1 Energy -169.197427819104 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.36874224 0.00000000 1.26419324 Dipole moment /Debye 0.93718790 0.00000000 3.21304825 !RSPT expec <1.1|H|1.1> -169.155818100330 Correlation energy -0.50841888 !RSPT3 STATE 1.1 Energy -169.213437752318 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 602.21 500 700 610 900 950 970 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 19.81 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 225.88 208.96 7.88 8.92 0.02 REAL TIME * 231.45 SEC DISK USED * 1.93 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: 2 Singlet Number of electrons: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 544 conf 864 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 21791 conf 95172 CSFs N-2 el internal: 14024 conf 99488 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 5 ( 5 0 ) Number of active orbitals: 8 ( 4 4 ) Number of external orbitals: 190 ( 123 67 ) 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: 17 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.54717683 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.91D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 95172 Number of internal configurations: 23064 Number of singly external configurations: 9038540 Number of doubly external configurations: 1546060 Total number of contracted configurations: 10607664 Total number of uncontracted configurations: 957175204 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.24D-01 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 75.48809498 Core energy: -181.28873209 Zeroth-order valence energy: -12.15842603 Zeroth-order total energy: -117.95906314 First-order energy: -50.58811369 Diagonal Coupling coefficients finished. Storage: 6938114 words, CPU-Time: 0.50 seconds. Energy denominators for pairs finished in 0 passes. Storage: 731320 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 1.06370993 -0.01911298 -168.56628981 -0.01911298 -0.47241958 0.64D-01 0.75D-01 4.73 2 1 1 1.14186857 -0.52151517 -169.06869200 -0.50240219 0.00034893 0.17D-03 0.22D-03 17.28 3 1 1 1.14222812 -0.52267520 -169.06985203 -0.00116003 -0.00072741 0.33D-05 0.85D-06 29.80 4 1 1 1.14234490 -0.52271883 -169.06989566 -0.00004363 0.00000468 0.22D-07 0.27D-07 42.22 5 1 1 1.14235108 -0.52272078 -169.06989760 -0.00000194 -0.00000614 0.83D-09 0.21D-09 54.58 6 1 1 1.14235226 -0.52272113 -169.06989796 -0.00000036 0.00000003 0.84D-11 0.11D-10 66.80 7 1 1 1.14235236 -0.52272116 -169.06989799 -0.00000003 -0.00000007 0.49D-12 0.11D-12 78.86 Energies without level shift correction: 7 1 1 1.14235236 -0.48001545 -169.02719228 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00881229 0.00462545 Space S -0.15511612 0.06354921 Space P -0.31608704 0.07417770 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.1% S 9.6% 8.1% P 0.2% 75.2% 0.5% Initialization: 0.9% Other: 1.4% Total CPU: 78.9 seconds ===================================== gnormi= 1.00462545 gnorms= 0.06354921 gnormp= 0.07417770 gnorm= 1.14235236 ecorri= -0.00881229 ecorrs= -0.15511612 ecorrp= -0.31608704 ecorr= -0.52272116 Reference coefficients greater than 0.0500000 ============================================= 2222222/02\00 0.9303768 222222/0022\0 -0.1117327 222222/2020\0 0.1018622 22222220/\200 0.0812176 2222222/0\/\0 0.0734890 2222222/00\20 -0.0704717 2222202/22\00 -0.0701588 22222/\2/2\00 -0.0646023 222222//\\200 0.0625492 2222222/0\/0\ -0.0620950 222222/20\200 -0.0594984 2222222/00\02 -0.0587807 2222222/0\0/\ 0.0569717 2222222/00\/\ 0.0557122 222222//\/\\0 -0.0554066 22222/2/\/\0\ -0.0536621 2222220/22\00 -0.0536334 2222222/0\200 0.0534184 22222/\/22\00 -0.0522788 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00462545 -0.00881229 0.50352857 Singles 0.06354921 -0.15511612 -0.33783279 Pairs 0.07417770 -0.31608704 -0.68841694 Total 1.14235236 -0.48001544 -0.52272116 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.54717683 Nuclear energy 75.48809498 Kinetic energy 168.77836096 One electron energy -375.70867664 Two electron energy 131.15068368 Virial quotient -1.00172734 Correlation energy -0.52272116 !RSPT2 STATE 1.2 Energy -169.069897987344 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.26759015 0.00000000 1.12584791 Dipole moment /Debye 0.68010177 0.00000000 2.86143254 !RSPT expec <1.2|H|1.2> -169.015112911272 Correlation energy -0.53454790 !RSPT3 STATE 1.2 Energy -169.081724725244 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 602.21 500 700 610 900 950 970 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 19.81 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 430.25 204.37 208.96 7.88 8.92 0.02 REAL TIME * 438.18 SEC DISK USED * 1.93 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: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 563 conf 900 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 21791 conf 95172 CSFs N-2 el internal: 14309 conf 99988 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 5 ( 5 0 ) Number of active orbitals: 8 ( 4 4 ) Number of external orbitals: 190 ( 123 67 ) 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.70501887 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.51D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 95172 Number of internal configurations: 23220 Number of singly external configurations: 9044140 Number of doubly external configurations: 1546060 Total number of contracted configurations: 10613420 Total number of uncontracted configurations: 962114720 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.29D-01 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 75.48809498 Core energy: -181.28873209 Zeroth-order valence energy: -7.97694479 Zeroth-order total energy: -113.77758191 First-order energy: -54.92743697 Diagonal Coupling coefficients finished. Storage: 6948345 words, CPU-Time: 0.51 seconds. Energy denominators for pairs finished in 0 passes. Storage: 731719 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 1.04858596 -0.01457579 -168.71959466 -0.01457579 -0.44271136 0.49D-01 0.71D-01 4.46 2 1 1 1.12218109 -0.48396396 -169.18898283 -0.46938817 0.00054924 0.13D-03 0.18D-03 16.76 3 1 1 1.12211167 -0.48485384 -169.18987272 -0.00088988 -0.00063538 0.21D-05 0.63D-06 29.01 4 1 1 1.12220839 -0.48488958 -169.18990845 -0.00003573 0.00000670 0.13D-07 0.14D-07 41.52 5 1 1 1.12221233 -0.48489086 -169.18990973 -0.00000128 -0.00000468 0.27D-09 0.11D-09 53.71 6 1 1 1.12221319 -0.48489108 -169.18990995 -0.00000022 0.00000005 0.30D-11 0.25D-11 65.70 7 1 1 1.12221325 -0.48489109 -169.18990997 -0.00000001 -0.00000004 0.67D-13 0.31D-13 77.91 Energies without level shift correction: 7 1 1 1.12221325 -0.44822712 -169.15324599 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00744517 0.00363223 Space S -0.13493570 0.04837908 Space P -0.30584625 0.07020194 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.8% S 9.7% 8.1% P 0.1% 75.5% 0.5% Initialization: 0.9% Other: 1.3% Total CPU: 77.9 seconds ===================================== gnormi= 1.00363223 gnorms= 0.04837908 gnormp= 0.07020194 gnorm= 1.12221325 ecorri= -0.00744517 ecorrs= -0.13493570 ecorrp= -0.30584625 ecorr= -0.48489109 Reference coefficients greater than 0.0500000 ============================================= 2222222002200 0.8920449 2222220202200 -0.1989920 2222222002020 -0.1440062 222222/\02/\0 -0.1262992 22222/\/\2200 0.1152683 222222200/\/\ 0.1047669 222222//02\\0 -0.1007200 22222/\202200 0.0913420 2222202022200 -0.0705811 22222/2\02/0\ -0.0689093 222222/0\/2\0 -0.0674026 2222202202200 -0.0663926 22222/20\/20\ -0.0655749 2222220202020 0.0589278 2222222000202 -0.0586566 22222/2\0/2\0 -0.0571216 2222222000220 -0.0558657 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 0.00363223 -0.00744517 0.46878275 Singles 0.04837908 -0.13493569 -0.29194626 Pairs 0.07020194 -0.30584625 -0.66172758 Total 1.12221325 -0.44822711 -0.48489109 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.70501887 Nuclear energy 75.48809498 Kinetic energy 168.60360260 One electron energy -376.01740745 Two electron energy 131.33940251 Virial quotient -1.00347743 Correlation energy -0.48489109 !RSPT2 STATE 1.1 Energy -169.189909965707 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.36923742 0.00000000 1.26616068 Dipole moment /Debye 0.93844645 0.00000000 3.21804866 !RSPT expec <1.1|H|1.1> -169.158069297460 Correlation energy -0.50841919 !RSPT3 STATE 1.1 Energy -169.213438064709 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 602.21 500 700 610 900 950 970 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 19.81 500 610 700 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 * 634.20 203.95 204.37 208.96 7.88 8.92 0.02 REAL TIME * 644.44 SEC DISK USED * 1.93 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: 2 Singlet Number of electrons: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 544 conf 864 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 21791 conf 95172 CSFs N-2 el internal: 14024 conf 99488 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 5 ( 5 0 ) Number of active orbitals: 8 ( 4 4 ) Number of external orbitals: 190 ( 123 67 ) 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: 17 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.54717683 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.91D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 95172 Number of internal configurations: 23064 Number of singly external configurations: 9038540 Number of doubly external configurations: 1546060 Total number of contracted configurations: 10607664 Total number of uncontracted configurations: 957175204 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.24D-01 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 75.48809498 Core energy: -181.28873209 Zeroth-order valence energy: -8.00486831 Zeroth-order total energy: -113.80550542 First-order energy: -54.74167140 Diagonal Coupling coefficients finished. Storage: 6938114 words, CPU-Time: 0.43 seconds. Energy denominators for pairs finished in 0 passes. Storage: 731320 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 1.05472905 -0.01641872 -168.56359554 -0.01641872 -0.46135935 0.55D-01 0.72D-01 4.32 2 1 1 1.13035208 -0.50669965 -169.05387647 -0.49028093 0.00033044 0.13D-03 0.18D-03 16.01 3 1 1 1.13060031 -0.50769798 -169.05487481 -0.00099834 -0.00063656 0.22D-05 0.63D-06 27.97 4 1 1 1.13069889 -0.50773434 -169.05491117 -0.00003636 0.00000322 0.12D-07 0.15D-07 39.29 5 1 1 1.13070307 -0.50773569 -169.05491252 -0.00000135 -0.00000475 0.30D-09 0.11D-09 50.86 6 1 1 1.13070398 -0.50773593 -169.05491276 -0.00000024 0.00000001 0.28D-11 0.30D-11 62.41 7 1 1 1.13070404 -0.50773595 -169.05491277 -0.00000001 -0.00000005 0.80D-13 0.30D-13 73.83 Energies without level shift correction: 7 1 1 1.13070404 -0.46852473 -169.01570156 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00828135 0.00397538 Space S -0.14725645 0.05463956 Space P -0.31298694 0.07208910 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.0% S 10.3% 8.4% P 0.1% 74.4% 0.5% Initialization: 0.9% Other: 1.4% Total CPU: 73.8 seconds ===================================== gnormi= 1.00397538 gnorms= 0.05463956 gnormp= 0.07208910 gnorm= 1.13070404 ecorri= -0.00828135 ecorrs= -0.14725645 ecorrp= -0.31298694 ecorr= -0.50773595 Reference coefficients greater than 0.0500000 ============================================= 2222222/02\00 0.9303768 222222/0022\0 -0.1117327 222222/2020\0 0.1018622 22222220/\200 0.0812176 2222222/0\/\0 0.0734890 2222222/00\20 -0.0704717 2222202/22\00 -0.0701588 22222/\2/2\00 -0.0646023 222222//\\200 0.0625492 2222222/0\/0\ -0.0620950 222222/20\200 -0.0594984 2222222/00\02 -0.0587807 2222222/0\0/\ 0.0569717 2222222/00\/\ 0.0557122 222222//\/\\0 -0.0554066 22222/2/\/\0\ -0.0536621 2222220/22\00 -0.0536334 2222222/0\200 0.0534184 22222/\/22\00 -0.0522788 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00397538 -0.00828135 0.48978710 Singles 0.05463956 -0.14725645 -0.31916092 Pairs 0.07208910 -0.31298693 -0.67836213 Total 1.13070404 -0.46852473 -0.50773595 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.54717683 Nuclear energy 75.48809498 Kinetic energy 168.78083626 One electron energy -375.73583293 Two electron energy 131.19282517 Virial quotient -1.00162386 Correlation energy -0.50773595 !RSPT2 STATE 1.2 Energy -169.054912773363 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.27075402 0.00000000 1.13142589 Dipole moment /Debye 0.68814301 0.00000000 2.87560941 !RSPT expec <1.2|H|1.2> -169.017990359733 Correlation energy -0.53235077 !RSPT3 STATE 1.2 Energy -169.079527594875 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 602.21 500 700 610 900 950 970 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 19.81 500 610 700 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 * 835.13 200.93 203.95 204.37 208.96 7.88 8.92 0.02 REAL TIME * 847.66 SEC DISK USED * 1.93 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ//MULTI/aug-cc-pVTZ energy= -169.079527594875 RS3 RS3 RS3 RS3 MULTI -169.07952759 -169.21343806 -169.08172473 -169.21343775 -168.54717683 ********************************************************************************************************************************** Molpro calculation terminated