Working directory : /state/partition1/1198437/molpro.4a0USxb1NN/ Global scratch directory : /state/partition1/1198437/molpro.4a0USxb1NN/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1198437/molpro.4a0USxb1NN/ id : irsamc Nodes nprocs compute-13-0.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 ***,Glyoxal, CASPT3(14,12)/aug-cc-pVTZ 1Ag and triplet 1Au calculation memory,8000,m file,2,glyoxal_sa2cas12_avtz_3au.wfu GEOMTYP=xyz BOHR GEOMETRY={ 6 CC3/aug-cc-pVTZ S0 optimised geometry C 1.21360282 0.75840215 0.00000000 C -1.21360282 -0.75840215 0.00000000 O 3.25581408 -0.26453186 0.00000000 O -3.25581408 0.26453186 0.00000000 H 0.96135276 2.81883243 0.00000000 H -0.96135276 -2.81883243 0.00000000} BASIS=AVTZ INT {MULTI occ,8,2,8,2 closed,4,0,4,0 wf,30,1,0 wf,30,2,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,30,1,0} {RS3,shift=0.3 wf,30,2,2} {RS3,shift=0.3,ipea=0.25 wf,30,1,0} {RS3,shift=0.3,ipea=0.25 wf,30,2,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.08 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * Glyoxal, CASPT3(14,12)/aug-cc-pVTZ 1Ag and triplet 1Au calculation 64 bit serial version DATE: 08-Feb-22 TIME: 09:08:41 ********************************************************************************************************************************** SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1 ********************************************************************************************************************************** Memory per process: 8000 MW Total memory per node: 8000 MW GA preallocation disabled GA check disabled Variable memory set to 8000.0 MW Permanent file 2 glyoxal_sa2cas12_avtz_3au.wfu assigned. Implementation=df Size= 24.85 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 = 30.00000000 _PROGRAM = NEVPT2 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _HOMO = 7.10000000 _EHOMO = -0.43490371 _LUMO = 2.20000000 _ELUMO = 0.04980614 _ENERGC = -227.32542151 _ENERGY = -227.33689740 _ENERGY_METHOD = NEVPT2 _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 101.97681114 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2143.20000000 _STATUS = -1.00000000 _VERSION = 0.20190010D+07 _DATE = 30-Sep-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/GLYOXAL/molpro.xml _PGROUP = C2h _TIME = 14:13:16 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = -0.00000000 -0.00000000 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = 0.00000000 0.00000000 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.02 REAL TIME * 0.30 SEC DISK USED * 36.33 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 O S aug-cc-pVTZ selected for orbital group 2 Library entry O P aug-cc-pVTZ selected for orbital group 2 Library entry O D aug-cc-pVTZ selected for orbital group 2 Library entry O 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 C2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 1.213602820 0.758402150 0.000000000 2 C 6.00 -1.213602820 -0.758402150 0.000000000 3 O 8.00 3.255814080 -0.264531860 0.000000000 4 O 8.00 -3.255814080 0.264531860 0.000000000 5 H 1.00 0.961352760 2.818832430 0.000000000 6 H 1.00 -0.961352760 -2.818832430 0.000000000 Bond lengths in Bohr (Angstrom) 1-2 2.862170942 1-3 2.284079863 1-5 2.075813824 2-4 2.284079863 2-6 2.075813824 ( 1.514595636) ( 1.208683011) ( 1.098473370) ( 1.208683011) ( 1.098473370) Bond angles 1-2-4 121.39192499 1-2-6 115.02224591 2-1-3 121.39192499 2-1-5 115.02224591 3-1-5 123.58582910 4-2-6 123.58582910 NUCLEAR CHARGE: 30 NUMBER OF PRIMITIVE AOS: 322 NUMBER OF SYMMETRY AOS: 282 NUMBER OF CONTRACTIONS: 230 ( 76Ag + 39Au + 76Bu + 39Bg ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0Au + 0Bu + 0Bg ) NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0Au + 2Bu + 0Bg ) NUMBER OF VALENCE ORBITALS: 18 ( 7Ag + 2Au + 7Bu + 2Bg ) NUCLEAR REPULSION ENERGY 101.97681114 Eigenvalues of metric 1 0.467E-04 0.153E-03 0.248E-03 0.539E-03 0.871E-03 0.126E-02 0.188E-02 0.225E-02 2 0.330E-02 0.537E-02 0.906E-02 0.177E-01 0.224E-01 0.428E-01 0.463E-01 0.571E-01 3 0.370E-04 0.498E-04 0.130E-03 0.498E-03 0.697E-03 0.919E-03 0.160E-02 0.209E-02 4 0.177E-02 0.481E-02 0.613E-02 0.102E-01 0.163E-01 0.231E-01 0.340E-01 0.486E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 645.399 MB (compressed) written to integral file ( 66.5%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 90426458. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 15995454 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 121299936. AND WROTE 90426445. INTEGRALS IN 260 RECORDS. CPU TIME: 1.65 SEC, REAL TIME: 2.20 SEC SORT2 READ 90426445. AND WROTE 90426458. INTEGRALS IN 2462 RECORDS. CPU TIME: 1.23 SEC, REAL TIME: 1.58 SEC FILE SIZES: FILE 1: 676.6 MBYTE, FILE 4: 1090.6 MBYTE, TOTAL: 1767.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 508.30 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 9.01 8.88 0.02 REAL TIME * 11.51 SEC DISK USED * 1.67 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: 8 ( 4 0 4 0 ) Number of active orbitals: 12 ( 4 2 4 2 ) Number of external orbitals: 210 ( 68 37 68 37 ) State symmetry 1 Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 42756 (156832 determinants, 627264 intermediate states) State symmetry 2 Number of active electrons: 14 Spin symmetry=Triplet Space symmetry=2 Number of states: 1 Number of CSFs: 70880 (114464 determinants, 457380 intermediate states) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state 1.1) Wavefunction dump at record 2142.2 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: 1268 ( 32 closed/active, 544 closed/virtual, 0 active/active, 692 active/virtual ) Total number of variables: 272564 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 17 56 0 -226.79867436 -226.79867436 -0.00000000 0.00006148 0.00000000 0.00000002 0.30E-06 5.27 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.11E-07) Final energy: -226.79867436 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99815 2.1 2.00000 0.00000 1 1 s 1.00034 3.1 2.00000 0.00000 3 2 s 0.88912 4.1 2.00000 0.00000 1 2 s -0.61694 1 1 py -0.40193 3 2 s 0.27422 5 1 s -0.69453 5 3 s 0.38855 5.1 1.00000 0.00000 1 2 s 0.51675 1 1 px 0.27185 1 1 py -0.46241 3 1 px -0.68273 6.1 1.00000 0.00000 1 1 px 0.68684 1 1 py 0.32321 3 1 py 0.53254 7.1 1.00000 0.00000 1 1 px -0.36213 1 1 py -0.29494 3 1 px 0.48101 3 1 py 0.68950 5 1 s -0.37350 8.1 1.00000 0.00000 1 2 s -0.86566 1 1 px -1.10168 1 1 py 0.43848 3 2 s 0.63625 3 4 s 0.51740 3 5 s 0.41493 3 1 px -1.00299 3 1 py 0.78563 5 2 s -0.25997 1.2 1.00000 0.00000 1 1 pz 0.57089 3 1 pz 0.66781 2.2 1.00000 0.00000 1 1 pz 0.67527 3 1 pz -0.77576 1.3 2.00000 0.00000 3 1 s 0.99829 2.3 2.00000 0.00000 1 1 s 1.00006 3.3 2.00000 0.00000 3 2 s 0.92223 4.3 2.00000 0.00000 1 2 s 0.55536 1 1 py 0.51075 5 1 s 0.74333 5 3 s -0.36510 5.3 1.00000 0.00000 1 2 s -0.47530 1 1 px -0.46243 1 1 py 0.31276 3 1 px 0.67697 3 1 py -0.30324 6.3 1.00000 0.00000 3 1 px 0.37827 3 1 py 0.85178 7.3 1.00000 0.00000 1 2 s -0.89737 1 1 px 0.46652 1 1 py 0.81228 3 1 px -0.85408 3 1 py -0.51698 3 3 px 0.25538 3 3 py 0.28916 5 3 s -0.26837 8.3 1.00000 0.00000 1 2 s -0.58722 1 5 s -0.71603 1 1 px -1.23371 3 2 s 0.59284 3 4 s 0.46140 3 5 s 0.56324 3 1 px -0.79178 3 1 py 0.98144 3 3 py -0.37639 1.4 1.00000 0.00000 1 1 pz 0.48343 3 1 pz 0.77178 2.4 1.00000 0.00000 1 1 pz 1.01910 3 1 pz -0.93430 CI Coefficients of symmetry 1 ============================= 2220 20 2200 20 0.94602778 2220 22 2200 00 -0.12584370 2220 02 2200 20 -0.08919945 2220 ba 2200 ab 0.07795349 2220 ab 2200 ba 0.07795349 2220 bb 2200 aa -0.06978120 2220 aa 2200 bb -0.06978120 2220 20 2200 02 -0.05693081 2220 00 2200 22 -0.05490311 Energy: -226.85486336 CI Coefficients of symmetry 2 ============================= 22a0 2a 2200 20 0.92264268 2220 20 2a00 2a 0.19398932 2220 22 2a00 a0 0.14579355 22a0 2a 2ab0 20 0.06410898 22a0 a2 2200 ba -0.06268370 22b0 2a 2aa0 20 -0.06008862 22a0 2a 2200 ba 0.05959276 2a20 2a 2200 20 0.05695134 22a0 2a 2200 02 -0.05061018 Energy: -226.74248536 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -226.854863360610 Nuclear energy 101.97681114 Kinetic energy 226.74412435 One electron energy -511.90655347 Two electron energy 183.07487897 Virial ratio 2.00048839 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -226.742485359551 Nuclear energy 101.97681114 Kinetic energy 226.83704565 One electron energy -511.83252089 Two electron energy 183.11322439 Virial ratio 1.99958314 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 State-averaged charge density matrix saved on record 2142.2 (density set 1) No non-zero expectation values PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.60649 3 1 s 0.99815 2.1 2.00000 -11.31820 1 1 s 1.00034 3.1 2.00000 -1.20743 3 2 s 0.89140 4.1 2.00000 -0.83642 1 2 s -0.61855 1 1 py -0.40241 3 2 s 0.26670 5 1 s -0.69591 5 3 s 0.38995 5.1 1.98093 -0.91416 1 2 s 0.50355 1 1 px 0.29662 1 1 py -0.44719 3 1 px -0.68680 6.1 1.98398 -0.75821 1 2 s -0.25726 1 1 px 0.67185 1 1 py 0.34666 3 1 py 0.52236 7.1 1.53595 -0.36310 1 1 px -0.35992 1 1 py -0.29120 3 1 px 0.48645 3 1 py 0.68921 5 1 s -0.37169 8.1 0.02051 1.02811 1 2 s -0.86662 1 1 px -1.10525 1 1 py 0.43885 3 2 s 0.63526 3 4 s 0.51783 3 5 s 0.41466 3 1 px -0.99954 3 1 py 0.78410 5 2 s -0.25975 1.2 1.95020 -0.59261 1 1 pz 0.55224 3 1 pz 0.68874 2.2 0.55076 -0.02422 1 1 pz 0.69060 3 1 pz -0.75724 1.3 2.00000 -20.60648 3 1 s 0.99829 2.3 2.00000 -11.31759 1 1 s 1.00006 3.3 2.00000 -1.19117 3 2 s 0.92257 4.3 2.00000 -0.78603 1 2 s 0.55562 1 1 py 0.51085 5 1 s 0.74356 5 3 s -0.36515 5.3 1.97954 -0.94276 1 2 s -0.46993 1 1 px -0.45990 1 1 py 0.31070 3 1 px 0.67519 3 1 py -0.32018 6.3 1.94940 -0.50865 3 1 px 0.37746 3 1 py 0.83777 7.3 0.02836 0.67319 1 2 s -0.90213 1 1 px 0.44954 1 1 py 0.81328 3 1 px -0.86815 3 1 py -0.51817 3 3 px 0.25540 3 3 py 0.28439 5 3 s -0.27209 8.3 0.01996 0.98165 1 2 s -0.57930 1 5 s -0.71429 1 1 px -1.24068 3 2 s 0.58976 3 4 s 0.46090 3 5 s 0.56257 3 1 px -0.77826 3 1 py 0.98748 3 3 py -0.37943 1.4 1.92883 -0.53291 1 1 pz 0.44553 3 1 pz 0.80570 2.4 0.07158 0.33044 1 1 pz 1.03623 3 1 pz -0.90521 Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 2220 20 2200 20 0.94139577 2220 22 2200 00 -0.12576230 2220 02 2200 20 -0.08604868 2220 ba 2200 ab 0.07498333 2220 ab 2200 ba 0.07498333 2220 bb 2200 aa -0.06974981 2220 aa 2200 bb -0.06974981 2220 ba 2200 20 -0.06027291 2220 ab 2200 20 0.06027291 2220 00 2200 22 -0.05489689 2220 20 2200 ba -0.05432599 2220 20 2200 ab 0.05432599 2220 20 2200 02 -0.05422191 Energy: -226.85486336 CI Coefficients of symmetry 2 ============================= 22a0 2a 2200 20 0.92471006 2220 20 2a00 2a 0.19423282 2220 22 2a00 a0 0.14738684 22a0 a2 2200 ba -0.06280755 22b0 2a 2aa0 20 -0.06093750 2a20 2a 2200 20 0.05756164 22a0 2a 2ab0 20 0.05296890 22a0 2a 2200 02 -0.05215176 Energy: -226.74248536 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 541.67 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 17.60 8.59 8.88 0.02 REAL TIME * 20.81 SEC DISK USED * 1.67 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: 30 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 14786 conf 42756 CSFs N elec internal: 514426 conf 2312310 CSFs N-1 el internal: 729448 conf 6047736 CSFs N-2 el internal: 484337 conf 6754235 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 10 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 4 ( 2 0 2 0 ) Number of active orbitals: 12 ( 4 2 4 2 ) Number of external orbitals: 210 ( 68 37 68 37 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.78 sec, npass= 1 Memory used: 2.04 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -226.85486336 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.62D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 6047736 Number of internal configurations: 579642 Number of singly external configurations: 318008712 Number of doubly external configurations: 1443632 Total number of contracted configurations: 320031986 Total number of uncontracted configurations:38730269050 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.34D+00 FXMAX= 0.60D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 101.97681114 Core energy: -230.62645480 Zeroth-order valence energy: -17.24298304 Zeroth-order total energy: -145.89262671 First-order energy: -80.96223666 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 39.74 seconds. Energy denominators for pairs finished in 0 passes. Storage: 9592483 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 1.04650384 -0.01395115 -226.86881451 -0.01395115 -0.55318749 0.47D-01 0.73D-01 168.48 2 1 1 1.12183245 -0.59338601 -227.44824937 -0.57943486 -0.00034191 0.54D-03 0.36D-03 411.19 3 1 1 1.12346721 -0.59744759 -227.45231096 -0.00406159 -0.00274909 0.24D-04 0.55D-05 653.61 4 1 1 1.12379476 -0.59765063 -227.45251399 -0.00020303 -0.00000072 0.88D-06 0.35D-06 895.22 5 1 1 1.12387276 -0.59767847 -227.45254183 -0.00002784 -0.00008241 0.53D-07 0.13D-07 1136.46 6 1 1 1.12388377 -0.59768195 -227.45254531 -0.00000348 -0.00000096 0.31D-08 0.92D-09 1377.47 7 1 1 1.12388738 -0.59768308 -227.45254644 -0.00000113 -0.00000347 0.22D-09 0.52D-10 1618.22 8 1 1 1.12388791 -0.59768320 -227.45254656 -0.00000012 -0.00000009 0.16D-10 0.40D-11 1858.96 9 1 1 1.12388811 -0.59768325 -227.45254661 -0.00000005 -0.00000018 0.13D-11 0.28D-12 2099.63 Energies without level shift correction: 9 1 1 1.12388811 -0.56051682 -227.41538018 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00684612 0.00271138 Space S -0.17059905 0.04780070 Space P -0.38307165 0.07337603 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.4% S 16.6% 31.5% P 0.2% 43.1% 0.0% Initialization: 2.3% Other: 1.8% Total CPU: 2099.6 seconds ===================================== gnormi= 1.00271138 gnorms= 0.04780070 gnormp= 0.07337603 gnorm= 1.12388811 ecorri= -0.00684612 ecorrs= -0.17059905 ecorrp= -0.38307165 ecorr= -0.59768325 Reference coefficients greater than 0.0500000 ============================================= 2222202022220020 0.9413958 2222202222220000 -0.1257622 222220//222200\\ -0.1208104 2222200222220020 -0.0860487 222220/\22220020 0.0852387 222220/\222200/\ -0.0802166 22222020222200/\ 0.0768292 2222200022220022 -0.0548970 2222202022220002 -0.0542221 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 0.00271138 -0.00684611 0.58308308 Singles 0.04780070 -0.17059902 -0.36382204 Pairs 0.07337603 -0.38307164 -0.81694429 Total 1.12388811 -0.56051678 -0.59768325 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -226.85486336 Nuclear energy 101.97681114 Kinetic energy 227.14503509 One electron energy -511.57792414 Two electron energy 182.14856639 Virial quotient -1.00135381 Correlation energy -0.59768325 !RSPT2 STATE 1.1 Energy -227.452546609846 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.1|H|1.1> -227.406148758544 Correlation energy -0.61958311 !RSPT3 STATE 1.1 Energy -227.474446474605 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 541.67 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 15199.21 15181.61 8.59 8.88 0.02 REAL TIME * 15305.84 SEC DISK USED * 12.54 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 Triplet Number of electrons: 30 Maximum number of shells: 7 Maximum number of spin couplings: 1001 Reference space: 14416 conf 70880 CSFs N elec internal: 511648 conf 4187892 CSFs N-1 el internal: 726688 conf 11827892 CSFs N-2 el internal: 476705 conf 13819443 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 10 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 4 ( 2 0 2 0 ) Number of active orbitals: 12 ( 4 2 4 2 ) Number of external orbitals: 210 ( 68 37 68 37 ) Molecular orbitals read from record 2142.2 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 -226.74248536 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-01 Number of N-2 electron functions: 256 Number of N-1 electron functions:11827892 Number of internal configurations: 1047216 Number of singly external configurations: 621934816 Number of doubly external configurations: 1443632 Total number of contracted configurations: 624425664 Total number of uncontracted configurations:79210790456 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.60D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 101.97681114 Core energy: -230.62645480 Zeroth-order valence energy: -16.68478093 Zeroth-order total energy: -145.33442459 First-order energy: -81.40806077 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 76.59 seconds. Energy denominators for pairs finished in 0 passes. Storage:25581204 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 1.06286494 -0.01885948 -226.76134484 -0.01885948 -0.57925389 0.63D-01 0.75D-01 309.00 2 1 1 1.14135984 -0.62711695 -227.36960231 -0.60825747 -0.00086651 0.77D-03 0.41D-03 951.44 3 1 1 1.14368657 -0.63193111 -227.37441647 -0.00481415 -0.00313072 0.34D-04 0.61D-05 1593.12 4 1 1 1.14410125 -0.63217928 -227.37466464 -0.00024818 -0.00001510 0.13D-05 0.43D-06 2233.42 5 1 1 1.14420832 -0.63221688 -227.37470223 -0.00003759 -0.00009832 0.89D-07 0.15D-07 2872.88 6 1 1 1.14422289 -0.63222146 -227.37470682 -0.00000459 -0.00000158 0.57D-08 0.12D-08 3511.13 7 1 1 1.14422802 -0.63222307 -227.37470843 -0.00000161 -0.00000439 0.46D-09 0.64D-10 4149.95 8 1 1 1.14422875 -0.63222324 -227.37470860 -0.00000017 -0.00000013 0.38D-10 0.55D-11 4788.45 9 1 1 1.14422906 -0.63222332 -227.37470868 -0.00000008 -0.00000024 0.36D-11 0.36D-12 5426.00 Energies without level shift correction: 9 1 1 1.14422906 -0.58895460 -227.33143996 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00809969 0.00374806 Space S -0.19717363 0.06553786 Space P -0.38368128 0.07494314 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.1% S 11.2% 62.8% P 0.2% 19.7% 0.0% Initialization: 1.6% Other: 1.3% Total CPU: 5426.0 seconds ===================================== gnormi= 1.00374806 gnorms= 0.06553786 gnormp= 0.07494314 gnorm= 1.14422906 ecorri= -0.00809969 ecorrs= -0.19717363 ecorrp= -0.38368128 ecorr= -0.63222332 Reference coefficients greater than 0.0500000 ============================================= 2222/02/22220020 0.9247101 22222020222/002/ 0.1942325 22222022222/00/0 0.1473872 2222/0/2222200\/ -0.0725810 2222/02/222/\020 0.0611632 222220//222/002\ 0.0576214 222/202/22220020 0.0575612 2222/02/22220002 -0.0521517 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 0.00374806 -0.00809969 0.61483376 Singles 0.06553786 -0.19717359 -0.42331872 Pairs 0.07494314 -0.38368127 -0.82373836 Total 1.14422906 -0.58895455 -0.63222332 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -226.74248536 Nuclear energy 101.97681114 Kinetic energy 227.18746675 One electron energy -511.41114979 Two electron energy 182.05962998 Virial quotient -1.00082417 Correlation energy -0.63222332 !RSPT2 STATE 1.2 Energy -227.374708679310 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.2|H|1.2> -227.300256627342 Correlation energy -0.63821810 !RSPT3 STATE 1.2 Energy -227.380703461887 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 541.67 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 52243.91 37044.70 15181.61 8.59 8.88 0.02 REAL TIME * 52550.46 SEC DISK USED * 23.89 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: 30 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 14786 conf 42756 CSFs N elec internal: 514426 conf 2312310 CSFs N-1 el internal: 729448 conf 6047736 CSFs N-2 el internal: 484337 conf 6754235 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 10 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 4 ( 2 0 2 0 ) Number of active orbitals: 12 ( 4 2 4 2 ) Number of external orbitals: 210 ( 68 37 68 37 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -226.85486336 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.62D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 6047736 Number of internal configurations: 579642 Number of singly external configurations: 318008712 Number of doubly external configurations: 1443632 Total number of contracted configurations: 320031986 Total number of uncontracted configurations:38730269050 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.34D+00 FXMAX= 0.60D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 101.97681114 Core energy: -230.62645480 Zeroth-order valence energy: -11.85086939 Zeroth-order total energy: -140.50051305 First-order energy: -86.35435031 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 39.69 seconds. Energy denominators for pairs finished in 0 passes. Storage: 9592483 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 1.04474943 -0.01342483 -226.86828819 -0.01342483 -0.55038831 0.45D-01 0.73D-01 167.27 2 1 1 1.11959305 -0.58987697 -227.44474033 -0.57645214 -0.00036679 0.49D-03 0.35D-03 409.86 3 1 1 1.12111841 -0.59379608 -227.44865944 -0.00391911 -0.00265948 0.22D-04 0.52D-05 651.28 4 1 1 1.12143672 -0.59399072 -227.44885408 -0.00019464 -0.00000373 0.75D-06 0.32D-06 892.88 5 1 1 1.12150876 -0.59401642 -227.44887978 -0.00002570 -0.00007772 0.44D-07 0.12D-07 1134.93 6 1 1 1.12151924 -0.59401972 -227.44888308 -0.00000330 -0.00000113 0.24D-08 0.82D-09 1377.20 7 1 1 1.12152249 -0.59402074 -227.44888410 -0.00000102 -0.00000318 0.16D-09 0.45D-10 1618.67 8 1 1 1.12152298 -0.59402085 -227.44888421 -0.00000011 -0.00000010 0.11D-10 0.34D-11 1859.94 9 1 1 1.12152316 -0.59402089 -227.44888425 -0.00000004 -0.00000016 0.83D-12 0.23D-12 2101.38 Energies without level shift correction: 9 1 1 1.12152316 -0.55756395 -227.41242731 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00670872 0.00258115 Space S -0.16861920 0.04604080 Space P -0.38223603 0.07290120 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.4% S 16.7% 31.5% P 0.2% 43.1% 0.0% Initialization: 2.2% Other: 1.8% Total CPU: 2101.4 seconds ===================================== gnormi= 1.00258115 gnorms= 0.04604080 gnormp= 0.07290120 gnorm= 1.12152316 ecorri= -0.00670872 ecorrs= -0.16861920 ecorrp= -0.38223603 ecorr= -0.59402089 Reference coefficients greater than 0.0500000 ============================================= 2222202022220020 0.9413958 2222202222220000 -0.1257622 222220//222200\\ -0.1208104 2222200222220020 -0.0860487 222220/\22220020 0.0852387 222220/\222200/\ -0.0802166 22222020222200/\ 0.0768292 2222200022220022 -0.0548970 2222202022220002 -0.0542221 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 0.00258115 -0.00670871 0.57972611 Singles 0.04604080 -0.16861918 -0.35928908 Pairs 0.07290120 -0.38223602 -0.81445792 Total 1.12152316 -0.55756391 -0.59402089 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -226.85486336 Nuclear energy 101.97681114 Kinetic energy 227.13619020 One electron energy -511.56581454 Two electron energy 182.14011915 Virial quotient -1.00137668 Correlation energy -0.59402089 !RSPT2 STATE 1.1 Energy -227.448884253837 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.1|H|1.1> -227.407419364867 Correlation energy -0.61970436 !RSPT3 STATE 1.1 Energy -227.474567724041 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 541.67 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 67599.17 15355.25 37044.70 15181.61 8.59 8.88 0.02 REAL TIME * 68006.27 SEC DISK USED * 23.89 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 Triplet Number of electrons: 30 Maximum number of shells: 7 Maximum number of spin couplings: 1001 Reference space: 14416 conf 70880 CSFs N elec internal: 511648 conf 4187892 CSFs N-1 el internal: 726688 conf 11827892 CSFs N-2 el internal: 476705 conf 13819443 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 10 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 4 ( 2 0 2 0 ) Number of active orbitals: 12 ( 4 2 4 2 ) Number of external orbitals: 210 ( 68 37 68 37 ) Molecular orbitals read from record 2142.2 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 -226.74248536 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-01 Number of N-2 electron functions: 256 Number of N-1 electron functions:11827892 Number of internal configurations: 1047216 Number of singly external configurations: 621934816 Number of doubly external configurations: 1443632 Total number of contracted configurations: 624425664 Total number of uncontracted configurations:79210790456 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.60D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 101.97681114 Core energy: -230.62645480 Zeroth-order valence energy: -11.53123852 Zeroth-order total energy: -140.18088219 First-order energy: -86.56160317 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 80.27 seconds. Energy denominators for pairs finished in 0 passes. Storage:25581204 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 1.05483676 -0.01645103 -226.75893639 -0.01645103 -0.56871761 0.55D-01 0.73D-01 320.46 2 1 1 1.13112299 -0.61312897 -227.35561433 -0.59667795 -0.00073341 0.61D-03 0.36D-03 974.61 3 1 1 1.13298080 -0.61742367 -227.35990903 -0.00429469 -0.00283743 0.25D-04 0.53D-05 1628.68 4 1 1 1.13333699 -0.61763601 -227.36012137 -0.00021234 -0.00001004 0.88D-06 0.34D-06 2283.84 5 1 1 1.13341896 -0.61766492 -227.36015028 -0.00002891 -0.00008330 0.51D-07 0.12D-07 2934.55 6 1 1 1.13343022 -0.61766845 -227.36015381 -0.00000353 -0.00000115 0.28D-08 0.83D-09 3587.72 7 1 1 1.13343379 -0.61766957 -227.36015493 -0.00000112 -0.00000343 0.19D-09 0.43D-10 4242.34 8 1 1 1.13343429 -0.61766969 -227.36015505 -0.00000012 -0.00000009 0.13D-10 0.33D-11 4895.97 9 1 1 1.13343448 -0.61766973 -227.36015509 -0.00000004 -0.00000017 0.10D-11 0.21D-12 5546.40 Energies without level shift correction: 9 1 1 1.13343448 -0.57763939 -227.32012475 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00759811 0.00315030 Space S -0.18909682 0.05690236 Space P -0.38094446 0.07338182 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.2% S 11.2% 62.4% P 0.2% 20.1% 0.0% Initialization: 1.7% Other: 1.3% Total CPU: 5546.4 seconds ===================================== gnormi= 1.00315030 gnorms= 0.05690236 gnormp= 0.07338182 gnorm= 1.13343448 ecorri= -0.00759811 ecorrs= -0.18909682 ecorrp= -0.38094446 ecorr= -0.61766973 Reference coefficients greater than 0.0500000 ============================================= 2222/02/22220020 0.9247101 22222020222/002/ 0.1942325 22222022222/00/0 0.1473872 2222/0/2222200\/ -0.0725810 2222/02/222/\020 0.0611632 222220//222/002\ 0.0576214 222/202/22220020 0.0575612 2222/02/22220002 -0.0521517 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 0.00315030 -0.00759810 0.60142038 Singles 0.05690236 -0.18909680 -0.40440239 Pairs 0.07338182 -0.38094445 -0.81468772 Total 1.13343448 -0.57763935 -0.61766973 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -226.74248536 Nuclear energy 101.97681114 Kinetic energy 227.19180655 One electron energy -511.43525709 Two electron energy 182.09829086 Virial quotient -1.00074100 Correlation energy -0.61766973 !RSPT2 STATE 1.2 Energy -227.360155091881 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.2|H|1.2> -227.304944744178 Correlation energy -0.63751087 !RSPT3 STATE 1.2 Energy -227.379996225283 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 541.67 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 104893.82 37294.65 15355.25 37044.70 15181.61 8.59 8.88 0.02 REAL TIME * 105510.76 SEC DISK USED * 23.89 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -227.379996225283 RS3 RS3 RS3 RS3 MULTI -227.37999623 -227.47456772 -227.38070346 -227.47444647 -226.74248536 ********************************************************************************************************************************** Molpro calculation terminated