Working directory : /state/partition1/1195357/molpro.Sm0Ltgm082/ Global scratch directory : /state/partition1/1195357/molpro.Sm0Ltgm082/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195357/molpro.Sm0Ltgm082/ id : irsamc Nodes nprocs compute-13-1.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 ***,benzene, CASPT3(6,9)/aug-cc-pVTZ 1A1g and triplet 1B2u calculation memory,2000,m file,2,benz_sa2cas9_avtz_3b2u.wfu GEOMTYP=xyz BOHR GEOMETRY={ 12 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 2.63144965 0.00000000 C -2.27890225 1.31572483 0.00000000 C -2.27890225 -1.31572483 0.00000000 C 0.00000000 -2.63144965 0.00000000 C 2.27890225 -1.31572483 0.00000000 C 2.27890225 1.31572483 0.00000000 H -4.04725813 2.33668557 0.00000000 H -4.04725813 -2.33668557 0.00000000 H 0.00000000 -4.67337115 0.00000000 H 4.04725813 -2.33668557 0.00000000 H 4.04725813 2.33668557 0.00000000 H 0.00000000 4.67337115 0.00000000} BASIS=AVTZ INT {MULTI occ,6,4,5,3,4,1,2,2 closed,6,4,5,3,0,0,0,0 wf,42,1,0 wf,42,2,2 state,2 weight,0,1 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,2,2 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,2,2 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 * benzene, CASPT3(6,9)/aug-cc-pVTZ 1A1g and triplet 1B2u calculation 64 bit serial version DATE: 14-Jan-22 TIME: 22:03:54 ********************************************************************************************************************************** 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 benz_sa2cas9_avtz_3b2u.wfu assigned. Implementation=df Size= 20.00 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(2:3) = 0.00000000 0.00000000 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(2:3) = 0.00000000 0.00000000 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _HOMO = 1.60000000 _EHOMO = -0.33384375 _LUMO = 1.80000000 _ELUMO = 0.13791336 _ENERGY(1:3) = -230.85646553 -230.67552230 -230.60851696 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 203.87981897 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 24-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/BENZENE/molpro.xml _PGROUP = D2h _TIME = 14:50:52 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:3) = -0.00000000 -0.00000000 -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.00 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.01 REAL TIME * 0.17 SEC DISK USED * 31.49 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 H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 2.631449650 0.000000000 2 C 6.00 0.000000000 -2.631449650 0.000000000 3 C 6.00 -2.278902250 1.315724830 0.000000000 4 C 6.00 -2.278902250 -1.315724830 0.000000000 5 C 6.00 2.278902250 -1.315724830 0.000000000 6 C 6.00 2.278902250 1.315724830 0.000000000 7 H 1.00 -4.047258130 2.336685570 0.000000000 8 H 1.00 -4.047258130 -2.336685570 0.000000000 9 H 1.00 4.047258130 -2.336685570 0.000000000 10 H 1.00 4.047258130 2.336685570 0.000000000 11 H 1.00 0.000000000 -4.673371150 0.000000000 12 H 1.00 0.000000000 4.673371150 0.000000000 Bond lengths in Bohr (Angstrom) 1- 3 2.631449651 1- 6 2.631449651 1-12 2.041921500 2- 4 2.631449651 2- 5 2.631449651 ( 1.392503187) ( 1.392503187) ( 1.080538324) ( 1.392503187) ( 1.392503187) 2-11 2.041921500 3- 4 2.631449660 3- 7 2.041921485 4- 8 2.041921485 5- 6 2.631449660 ( 1.080538324) ( 1.392503192) ( 1.080538316) ( 1.080538316) ( 1.392503192) 5- 9 2.041921485 6-10 2.041921485 ( 1.080538316) ( 1.080538316) Bond angles 1- 3- 4 119.99999986 1- 3- 7 120.00000022 1- 6- 5 119.99999986 1- 6-10 120.00000022 2-4-3 119.99999986 2-4-8 120.00000022 2-5-6 119.99999986 2-5-9 120.00000022 3- 1- 6 120.00000028 3- 1-12 119.99999986 3- 4- 8 119.99999992 4- 2- 5 120.00000028 4- 2-11 119.99999986 4- 3- 7 119.99999992 5- 2-11 119.99999986 5- 6-10 119.99999992 6- 1-12 119.99999986 6- 5- 9 119.99999992 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 564 NUMBER OF SYMMETRY AOS: 498 NUMBER OF CONTRACTIONS: 414 ( 76Ag + 62B3u + 76B2u + 62B1g + 39B1u + 30B2g + 39B3g + 30Au ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 1B3u + 2B2u + 1B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 30 ( 7Ag + 5B3u + 7B2u + 5B1g + 2B1u + 1B2g + 2B3g + 1Au ) NUCLEAR REPULSION ENERGY 203.87981897 Eigenvalues of metric 1 0.543E-05 0.871E-05 0.134E-04 0.623E-04 0.684E-04 0.191E-03 0.357E-03 0.818E-03 2 0.690E-05 0.173E-04 0.420E-04 0.161E-03 0.550E-03 0.613E-03 0.650E-03 0.891E-03 3 0.326E-06 0.132E-05 0.435E-05 0.690E-05 0.173E-04 0.420E-04 0.619E-04 0.161E-03 4 0.663E-06 0.258E-05 0.543E-05 0.871E-05 0.134E-04 0.623E-04 0.979E-04 0.191E-03 5 0.752E-03 0.181E-02 0.427E-02 0.678E-02 0.103E-01 0.124E-01 0.185E-01 0.197E-01 6 0.164E-02 0.318E-02 0.647E-02 0.989E-02 0.247E-01 0.541E-01 0.656E-01 0.886E-01 7 0.101E-03 0.706E-03 0.164E-02 0.267E-02 0.318E-02 0.471E-02 0.647E-02 0.989E-02 8 0.219E-03 0.752E-03 0.126E-02 0.181E-02 0.427E-02 0.103E-01 0.124E-01 0.197E-01 Contracted 2-electron integrals neglected if value below 1.0D-14 AO integral compression algorithm 1 Integral accuracy 1.0D-14 4818.731 MB (compressed) written to integral file ( 97.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 471524312. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999254 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 616782344. AND WROTE 471524302. INTEGRALS IN 1356 RECORDS. CPU TIME: 19.30 SEC, REAL TIME: 23.38 SEC SORT2 READ 471524302. AND WROTE 471524312. INTEGRALS IN 18382 RECORDS. CPU TIME: 4.90 SEC, REAL TIME: 7.33 SEC FILE SIZES: FILE 1: 4852.5 MBYTE, FILE 4: 5687.5 MBYTE, TOTAL: 10540.0 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 3608.11 500 700 610 900 950 970 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 20.00 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 60.60 60.47 0.01 REAL TIME * 71.32 SEC DISK USED * 9.84 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: 18 ( 6 4 5 3 0 0 0 0 ) Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 ) Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 672 (1800 determinants, 7056 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=2 Number of states: 2 Number of CSFs: 852 (1128 determinants, 4536 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: 0.50000 Weight factors for state symmetry 2: 0.00000 0.50000 Number of orbital rotations: 1483 ( 0 closed/active, 1184 closed/virtual, 0 active/active, 299 active/virtual ) Total number of variables: 5539 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 12 41 0 -230.73249124 -230.73249124 -0.00000000 0.00002685 0.00000000 0.00000003 0.12E-04 4.14 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.64E-08) Final energy: -230.73249124 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.57796 3 1 s 0.81736 2.1 2.00000 0.00000 1 1 s 0.81644 3 1 s -0.57731 3.1 2.00000 0.00000 1 2 s 0.51784 3 2 s 0.73234 4.1 2.00000 0.00000 1 2 s 0.59400 3 2 s -0.42002 3 1 px 0.35387 3 1 py 0.42837 7 1 s -0.28390 11 1 s 0.40150 5.1 2.00000 0.00000 1 1 py -0.41675 3 1 px 0.51042 3 1 py -0.29469 7 1 s -0.56678 11 1 s -0.40077 6.1 2.00000 0.00000 1 4 s -0.28186 1 1 py -0.48444 3 1 py 0.76574 7 1 s 0.41251 11 1 s -0.58337 1.2 2.00000 0.00000 3 1 s 1.00111 2.2 2.00000 0.00000 3 2 s 0.90366 7 1 s 0.33196 7 3 s -0.26262 3.2 2.00000 0.00000 1 1 px -0.59891 3 1 px 0.42350 3 1 py 0.73352 4.2 2.00000 0.00000 3 4 s -0.26888 3 1 px 0.60760 3 1 py -0.50362 7 1 s -0.72323 1.3 2.00000 0.00000 1 1 s 0.81740 3 1 s 0.57799 2.3 2.00000 0.00000 1 1 s -0.57804 3 1 s 0.81747 3.3 2.00000 0.00000 1 2 s 0.73784 3 2 s 0.52173 11 1 s -0.27105 4.3 2.00000 0.00000 1 2 s -0.34515 1 4 s -0.34033 1 5 s -0.36768 1 1 py -0.27888 3 2 s 0.48811 3 4 s 0.48130 3 5 s 0.51998 3 1 px -0.34156 7 1 s 0.69403 7 3 s -0.34345 11 1 s 0.49075 5.3 2.00000 0.00000 1 1 py 0.63524 3 1 px -0.50362 7 1 s 0.41755 11 1 s -0.59051 1.4 2.00000 0.00000 3 1 s 0.99993 2.4 2.00000 0.00000 1 1 px 0.44737 3 2 s -0.72750 3 1 py -0.35387 7 1 s -0.49173 3.4 2.00000 0.00000 1 1 px -0.56047 3 4 s -0.34521 3 1 px 0.71198 7 1 s -0.71448 7 3 s 0.29156 1.5 1.00000 0.00000 1 1 pz 0.45027 3 1 pz 0.63678 2.5 1.00000 0.00000 1 1 pz 0.71411 1 4 pz 0.53066 3 1 pz -0.50495 3 4 pz -0.37523 3.5 1.00000 0.00000 1 1 pz -0.89770 1 3 pz 0.40934 1 4 pz 1.63902 3 1 pz 0.63545 3 3 pz -0.28987 3 4 pz -1.15902 3 3 d1- 0.25676 4.5 1.00000 0.00000 1 1 pz -0.60936 1 3 pz 0.37603 3 1 pz -0.86077 3 3 pz 0.53133 1.6 1.00000 0.00000 3 1 pz 0.84851 1.7 1.00000 0.00000 1 1 pz 0.69280 3 1 pz 0.48989 2.7 1.00000 0.00000 1 1 pz -0.80209 1 3 pz -0.30468 3 1 pz 1.13433 3 3 pz 0.43088 1.8 1.00000 0.00000 3 1 pz 0.87461 3 4 pz 0.64992 2.8 1.00000 0.00000 1 3 d1+ -0.27046 3 1 pz -1.09985 3 3 pz 0.50158 3 4 pz 2.00741 CI Coefficients of symmetry 1 ============================= 2000 2 20 00 0.94351419 2200 2 00 00 -0.12876914 2000 0 20 20 -0.12876912 2a00 b a0 b0 0.08193064 2b00 a b0 a0 0.08193064 2a00 b b0 a0 -0.07621330 2b00 a a0 b0 -0.07621330 a000 b 2a b0 0.05767581 b000 a 2b a0 0.05767581 ba00 2 ab 00 -0.05767581 ab00 2 ba 00 -0.05767581 Energy: -230.85646556 CI Coefficients of symmetry 2 ============================= 2a00 a 20 00 0.65321020 -0.69140992 2000 2 a0 a0 0.65321022 0.69140992 aa00 2 b0 a0 0.16123690 0.00000001 2b00 a aa 00 -0.12696103 0.00000002 a000 a 20 20 -0.10308334 -0.01614970 2000 0 2a a0 0.10218619 0.01115763 2a00 b aa 00 0.10186973 -0.01115763 aa00 2 a0 b0 -0.09775780 0.01614971 ba00 2 a0 a0 -0.09307597 -0.00000001 2a00 a 00 20 -0.04456329 0.07050658 2200 0 a0 a0 -0.04456328 -0.07050657 2a00 a ab 00 0.06249474 -0.00000002 200b a aa 00 0.00001570 -0.05641869 Energy: -230.67552233 -230.60851693 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -230.856465556749 Nuclear energy 203.87981897 Kinetic energy 230.78942223 One electron energy -714.67928677 Two electron energy 279.94300224 Virial ratio 2.00029050 !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 -230.675522326284 Nuclear energy 203.87981897 Kinetic energy 231.02029695 One electron energy -714.07769263 Two electron energy 279.52235133 Virial ratio 1.99850760 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 2.2 ===================== !MCSCF STATE 2.2 Energy -230.608516929354 Nuclear energy 203.87981897 Kinetic energy 230.65637889 One electron energy -713.36858254 Two electron energy 278.88024664 Virial ratio 1.99979250 !MCSCF STATE 2.2 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 2141.2 (density set 1) No non-zero expectation values PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.23426 1 1 s 0.57796 3 1 s 0.81736 2.1 2.00000 -11.23247 1 1 s 0.81644 3 1 s -0.57731 3.1 2.00000 -1.15311 1 2 s 0.51784 3 2 s 0.73234 4.1 2.00000 -0.82616 1 2 s 0.59400 3 2 s -0.42002 3 1 px 0.35387 3 1 py 0.42837 7 1 s -0.28390 11 1 s 0.40150 5.1 2.00000 -0.71210 1 1 py -0.41675 3 1 px 0.51042 3 1 py -0.29469 7 1 s -0.56678 11 1 s -0.40077 6.1 2.00000 -0.49614 1 4 s -0.28186 1 1 py -0.48444 3 1 py 0.76574 7 1 s 0.41251 11 1 s -0.58337 1.2 2.00000 -11.23369 3 1 s 1.00111 2.2 2.00000 -1.01603 3 2 s 0.90366 7 1 s 0.33196 7 3 s -0.26262 3.2 2.00000 -0.62143 1 1 px -0.59891 3 1 px 0.42350 3 1 py 0.73352 4.2 2.00000 -0.59006 3 4 s -0.26888 3 1 px 0.60760 3 1 py -0.50362 7 1 s -0.72323 1.3 2.00000 -11.23369 1 1 s 0.81740 3 1 s 0.57799 2.3 2.00000 -11.23186 1 1 s -0.57804 3 1 s 0.81748 3.3 2.00000 -1.01603 1 2 s 0.73784 3 2 s 0.52173 11 1 s -0.27105 4.3 2.00000 -0.64456 1 2 s -0.34515 1 4 s -0.34033 1 5 s -0.36768 1 1 py -0.27888 3 2 s 0.48811 3 4 s 0.48130 3 5 s 0.51998 3 1 px -0.34156 7 1 s 0.69403 7 3 s -0.34345 11 1 s 0.49075 5.3 2.00000 -0.59006 1 1 py 0.63524 3 1 px -0.50362 7 1 s 0.41755 11 1 s -0.59051 1.4 2.00000 -11.23247 3 1 s 0.99993 2.4 2.00000 -0.82616 1 1 px 0.44737 3 2 s -0.72750 3 1 py -0.35387 7 1 s -0.49173 3.4 2.00000 -0.49614 1 1 px -0.56047 3 4 s -0.34521 3 1 px 0.71198 7 1 s -0.71448 7 3 s 0.29156 1.5 1.96997 -0.49021 1 1 pz 0.44947 3 1 pz 0.63564 2.5 0.29719 0.09162 1 1 pz 0.62623 1 4 pz 0.68289 3 1 pz -0.44281 3 4 pz -0.48288 3.5 0.00992 0.48533 1 1 pz -0.96137 1 3 pz 0.39629 1 4 pz 1.58169 3 1 pz 0.67980 3 3 pz -0.28022 3 4 pz -1.11842 4.5 0.00730 0.49040 1 1 pz -0.60949 1 3 pz 0.37586 3 1 pz -0.86194 3 3 pz 0.53154 1.6 1.69092 -0.30550 3 1 pz 0.84851 1.7 1.69092 -0.30550 1 1 pz 0.69280 3 1 pz 0.48989 2.7 0.02666 0.42158 1 1 pz -0.80209 1 3 pz -0.30468 3 1 pz 1.13433 3 3 pz 0.43088 1.8 0.29719 0.09162 3 1 pz 0.76697 3 4 pz 0.83637 2.8 0.00992 0.48533 1 3 d1+ -0.26158 3 1 pz -1.17744 3 3 pz 0.48536 3 4 pz 1.93716 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 ============================= 2000 2 20 00 0.94349464 2200 2 00 00 -0.12064740 2000 0 20 20 -0.12064740 2a00 b a0 b0 0.07682768 2b00 a b0 a0 0.07682768 2a00 b b0 a0 -0.07295705 2b00 a a0 b0 -0.07295705 a000 b 2a b0 0.05549764 b000 a 2b a0 0.05549764 ba00 2 ab 00 -0.05549764 ab00 2 ba 00 -0.05549764 Energy: -230.85646556 CI Coefficients of symmetry 2 ============================= 2a00 a 20 00 0.64685357 -0.69217939 2000 2 a0 a0 0.64685357 0.69217939 aa00 2 b0 a0 0.15517644 0.00000000 2b00 a aa 00 -0.12357638 0.00000000 2000 0 2a a0 0.10046935 0.01160389 2a00 b aa 00 0.10029056 -0.01160389 20a0 a 20 00 -0.09789461 0.02471162 2000 2 a0 0a -0.09789448 -0.02471162 a000 a 20 20 -0.09757665 -0.01751164 aa00 2 a0 b0 -0.09245281 0.01751164 ba00 2 a0 a0 -0.08907337 0.00000000 2a00 a 00 20 -0.04127943 0.06852150 2200 0 a0 a0 -0.04127943 -0.06852150 2a00 a ab 00 0.05998378 -0.00000000 200b a aa 00 0.00000016 -0.05641275 Energy: -230.67552233 -230.60851693 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3702.89 500 700 610 900 950 970 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 20.01 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 67.52 6.92 60.47 0.01 REAL TIME * 79.31 SEC DISK USED * 9.84 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: 426 conf 672 CSFs N elec internal: 255948 conf 986832 CSFs N-1 el internal: 172722 conf 1022586 CSFs N-2 el internal: 44034 conf 347394 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 ) Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.58 sec, npass= 1 Memory used: 5.31 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -230.85646556 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.10D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1022586 Number of internal configurations: 229180 Number of singly external configurations: 35276468 Number of doubly external configurations: 4143829 Total number of contracted configurations: 39649477 Total number of uncontracted configurations: 3528121180 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.59D-02 FXMAX= 0.54D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66198638 Zeroth-order valence energy: -19.81030451 Zeroth-order total energy: -110.59247192 First-order energy: -120.26399363 Diagonal Coupling coefficients finished. Storage:92485025 words, CPU-Time: 4.22 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4588078 words, CPU-time: 0.01 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 1.06551345 -0.01965404 -230.87611959 -0.01965404 -0.81318893 0.66D-01 0.16D+00 75.79 2 1 1 1.23009033 -0.87928552 -231.73575107 -0.85963148 0.00226840 0.15D-03 0.28D-03 118.79 3 1 1 1.22816371 -0.87982050 -231.73628606 -0.00053498 -0.00081240 0.56D-05 0.17D-05 161.66 4 1 1 1.22831865 -0.87988317 -231.73634873 -0.00006268 0.00004124 0.47D-07 0.11D-06 204.40 5 1 1 1.22831446 -0.87988225 -231.73634780 0.00000093 -0.00001265 0.35D-08 0.11D-08 247.01 6 1 1 1.22831649 -0.87988287 -231.73634843 -0.00000062 0.00000085 0.48D-10 0.93D-10 289.63 Energies without level shift correction: 6 1 1 1.22831649 -0.81138793 -231.66785348 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00485781 0.00210166 Space S -0.16113666 0.06379013 Space P -0.64539345 0.16242470 ===================================== Analysis of CPU times by interactions ===================================== I S P I 21.1% S 16.7% 10.5% P 0.1% 45.6% 0.1% Initialization: 3.3% Other: 2.5% Total CPU: 289.6 seconds ===================================== gnormi= 1.00210166 gnorms= 0.06379013 gnormp= 0.16242470 gnorm= 1.22831649 ecorri= -0.00485781 ecorrs= -0.16113666 ecorrp= -0.64539345 ecorr= -0.87988287 Reference coefficients greater than 0.0500000 ============================================= 222222222222200022000 0.9434946 2222222222222/00\/0\0 0.1497846 222222222222220020000 -0.1206476 222222222222200002020 -0.1206474 222222222222/000\2/\0 0.0936144 222222222222/\002/\00 0.0728786 2222222222222/\020000 0.0675921 2222222222222000020/\ 0.0675921 222222222222//002\\00 0.0660200 22222222222220/0\/0\0 -0.0506035 2222222222222/00\/00\ -0.0506035 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 0.00210166 -0.00485781 0.86934671 Singles 0.06379013 -0.16113657 -0.34947858 Pairs 0.16242470 -0.64539320 -1.39975101 Total 1.22831649 -0.81138758 -0.87988287 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.85646556 Nuclear energy 203.87981897 Kinetic energy 231.23282688 One electron energy -714.09872925 Two electron energy 278.48256184 Virial quotient -1.00217755 Correlation energy -0.87988287 !RSPT2 STATE 1.1 Energy -231.736348429542 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> -231.596519708677 Correlation energy -0.90902050 !RSPT3 STATE 1.1 Energy -231.765486054028 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3702.89 500 700 610 900 950 970 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 20.01 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 5618.62 5551.10 6.92 60.47 0.01 REAL TIME * 5646.48 SEC DISK USED * 9.84 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: 2 Triplet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 364 conf 852 CSFs N elec internal: 240738 conf 1691436 CSFs N-1 el internal: 157278 conf 1912998 CSFs N-2 el internal: 38862 conf 663654 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 ) Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 ) 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: 9 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -230.60851693 1 -230.67552233 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.37D-03 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1912998 Number of internal configurations: 393324 Number of singly external configurations: 65712122 Number of doubly external configurations: 4143829 Total number of contracted configurations: 70249275 Total number of uncontracted configurations: 6744150122 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.59D-02 FXMAX= 0.54D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66198638 Zeroth-order valence energy: -20.01551276 Zeroth-order total energy: -110.79768017 First-order energy: -119.81083676 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 6.53 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5572409 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 1.08843318 -0.02652995 -230.63504688 -0.02652995 -0.84685496 0.88D-01 0.17D+00 268.35 2 1 2 1.25570890 -0.92755094 -231.53606787 -0.90102099 0.00050846 0.14D-03 0.38D-03 339.09 3 1 2 1.25677578 -0.92915305 -231.53766997 -0.00160210 -0.00099955 0.11D-04 0.18D-05 409.74 4 1 2 1.25692788 -0.92922213 -231.53773906 -0.00006908 0.00002397 0.59D-07 0.34D-06 480.02 5 1 2 1.25694084 -0.92922672 -231.53774365 -0.00000459 -0.00001992 0.21D-07 0.17D-08 549.94 6 1 2 1.25694337 -0.92922752 -231.53774445 -0.00000079 0.00000051 0.10D-09 0.10D-08 619.90 7 1 2 1.25694415 -0.92922775 -231.53774468 -0.00000023 -0.00000064 0.91D-10 0.46D-11 689.82 Energies without level shift correction: 7 1 2 1.25694415 -0.85214451 -231.46066144 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00569491 0.00257707 Space S -0.19663193 0.08843430 Space P -0.64981766 0.16593279 ===================================== Analysis of CPU times by interactions ===================================== I S P I 36.4% S 13.5% 17.8% P 0.0% 29.2% 0.1% Initialization: 1.3% Other: 1.7% Total CPU: 689.8 seconds ===================================== gnormi= 1.00257707 gnorms= 0.08843430 gnormp= 0.16593279 gnorm= 1.25694415 ecorri= -0.00569491 ecorrs= -0.19663193 ecorrp= -0.64981766 ecorr= -0.92922775 Reference coefficients greater than 0.0500000 ============================================= 22222222222220002/0/0 0.6921794 2222222222222/00/2000 -0.6921794 22222222222222000/0/0 -0.0685215 2222222222222/00/0020 0.0685214 RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00257707 -0.00569491 0.91680761 Singles 0.08843430 -0.19663192 -0.42883770 Pairs 0.16593279 -0.64981766 -1.41719767 Total 1.25694415 -0.85214449 -0.92922775 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.60851693 Nuclear energy 203.87981897 Kinetic energy 231.23729704 One electron energy -713.11296820 Two electron energy 277.69540454 Virial quotient -1.00129930 Correlation energy -0.92922775 !RSPT2 STATE 2.2 Energy -231.537744681141 Properties without orbital relaxation: !RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.2|H|2.2> -231.359140527957 Correlation energy -0.94349200 !RSPT3 STATE 2.2 Energy -231.552008926126 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3702.89 500 700 610 900 950 970 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 20.01 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 13579.61 7960.99 5551.10 6.92 60.47 0.01 REAL TIME * 13636.78 SEC DISK USED * 9.84 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: 426 conf 672 CSFs N elec internal: 255948 conf 986832 CSFs N-1 el internal: 172722 conf 1022586 CSFs N-2 el internal: 44034 conf 347394 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 ) Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 ) 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -230.85646556 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.10D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1022586 Number of internal configurations: 229180 Number of singly external configurations: 35276468 Number of doubly external configurations: 4143829 Total number of contracted configurations: 39649477 Total number of uncontracted configurations: 3528121180 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.59D-02 FXMAX= 0.54D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66198638 Zeroth-order valence energy: -12.41953667 Zeroth-order total energy: -103.20170408 First-order energy: -127.65476148 Diagonal Coupling coefficients finished. Storage:92485025 words, CPU-Time: 4.22 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4588078 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 1.06252462 -0.01875738 -230.87522294 -0.01875738 -0.80901370 0.63D-01 0.16D+00 72.53 2 1 1 1.22628057 -0.87404724 -231.73051280 -0.85528985 0.00220873 0.13D-03 0.26D-03 115.49 3 1 1 1.22437444 -0.87454583 -231.73101139 -0.00049859 -0.00078051 0.50D-05 0.16D-05 158.35 4 1 1 1.22452149 -0.87460512 -231.73107067 -0.00005928 0.00003932 0.42D-07 0.92D-07 201.02 5 1 1 1.22451701 -0.87460407 -231.73106962 0.00000105 -0.00001177 0.28D-08 0.96D-09 243.66 6 1 1 1.22451893 -0.87460466 -231.73107022 -0.00000059 0.00000078 0.36D-10 0.71D-10 286.26 7 1 1 1.22451887 -0.87460464 -231.73107020 0.00000002 -0.00000024 0.29D-11 0.12D-11 328.82 Energies without level shift correction: 7 1 1 1.22451887 -0.80724898 -231.66371454 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00476726 0.00200988 Space S -0.15820834 0.06091694 Space P -0.64427338 0.16159205 ===================================== Analysis of CPU times by interactions ===================================== I S P I 18.6% S 17.4% 11.1% P 0.1% 48.2% 0.2% Initialization: 2.0% Other: 2.5% Total CPU: 328.8 seconds ===================================== gnormi= 1.00200988 gnorms= 0.06091694 gnormp= 0.16159205 gnorm= 1.22451887 ecorri= -0.00476726 ecorrs= -0.15820834 ecorrp= -0.64427338 ecorr= -0.87460464 Reference coefficients greater than 0.0500000 ============================================= 222222222222200022000 0.9434946 2222222222222/00\/0\0 0.1497846 222222222222220020000 -0.1206476 222222222222200002020 -0.1206474 222222222222/000\2/\0 0.0936144 222222222222/\002/\00 0.0728786 2222222222222/\020000 0.0675921 2222222222222000020/\ 0.0675921 222222222222//002\\00 0.0660200 22222222222220/0\/0\0 -0.0506035 2222222222222/00\/00\ -0.0506035 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 0.00200988 -0.00476726 0.86427462 Singles 0.06091694 -0.15820835 -0.34281804 Pairs 0.16159205 -0.64427340 -1.39606122 Total 1.22451887 -0.80724901 -0.87460464 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.85646556 Nuclear energy 203.87981897 Kinetic energy 231.23556927 One electron energy -714.12363712 Two electron energy 278.51274795 Virial quotient -1.00214284 Correlation energy -0.87460464 !RSPT2 STATE 1.1 Energy -231.731070196795 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> -231.598721820749 Correlation energy -0.90890684 !RSPT3 STATE 1.1 Energy -231.765372395939 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3702.89 500 700 610 900 950 970 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 20.01 500 610 700 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 * 19166.92 5587.30 7960.99 5551.10 6.92 60.47 0.01 REAL TIME * 19240.58 SEC DISK USED * 9.84 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: 2 Triplet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 364 conf 852 CSFs N elec internal: 240738 conf 1691436 CSFs N-1 el internal: 157278 conf 1912998 CSFs N-2 el internal: 38862 conf 663654 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 ) Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 ) 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: 9 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -230.60851693 1 -230.67552233 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.37D-03 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1912998 Number of internal configurations: 393324 Number of singly external configurations: 65712122 Number of doubly external configurations: 4143829 Total number of contracted configurations: 70249275 Total number of uncontracted configurations: 6744150122 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.59D-02 FXMAX= 0.54D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66198638 Zeroth-order valence energy: -12.91580816 Zeroth-order total energy: -103.69797557 First-order energy: -126.91054136 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 6.57 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5572409 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 1.07547257 -0.02264177 -230.63115870 -0.02264177 -0.83052411 0.75D-01 0.16D+00 267.80 2 1 2 1.23923977 -0.90613674 -231.51465367 -0.88349497 0.00060268 0.12D-03 0.30D-03 338.52 3 1 2 1.24015370 -0.90753789 -231.51605482 -0.00140115 -0.00086260 0.67D-05 0.13D-05 409.06 4 1 2 1.24028905 -0.90759571 -231.51611264 -0.00005782 0.00002006 0.34D-07 0.14D-06 479.43 5 1 2 1.24029337 -0.90759739 -231.51611432 -0.00000168 -0.00001414 0.56D-08 0.73D-09 549.47 6 1 2 1.24029538 -0.90759801 -231.51611494 -0.00000062 0.00000034 0.28D-10 0.17D-09 619.53 7 1 2 1.24029560 -0.90759807 -231.51611500 -0.00000006 -0.00000033 0.91D-11 0.84D-12 689.53 Energies without level shift correction: 7 1 2 1.24029560 -0.83550939 -231.44402632 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00539127 0.00227483 Space S -0.18461286 0.07528131 Space P -0.64550526 0.16273945 ===================================== Analysis of CPU times by interactions ===================================== I S P I 36.3% S 13.5% 17.8% P 0.0% 29.2% 0.1% Initialization: 1.3% Other: 1.7% Total CPU: 689.5 seconds ===================================== gnormi= 1.00227483 gnorms= 0.07528131 gnormp= 0.16273945 gnorm= 1.24029560 ecorri= -0.00539127 ecorrs= -0.18461286 ecorrp= -0.64550526 ecorr= -0.90759807 Reference coefficients greater than 0.0500000 ============================================= 22222222222220002/0/0 0.6921794 2222222222222/00/2000 -0.6921794 22222222222222000/0/0 -0.0685215 2222222222222/00/0020 0.0685214 RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00227483 -0.00539127 0.89588519 Singles 0.07528131 -0.18461286 -0.40108293 Pairs 0.16273945 -0.64550525 -1.40240033 Total 1.24029560 -0.83550938 -0.90759807 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.60851693 Nuclear energy 203.87981897 Kinetic energy 231.22021925 One electron energy -713.10022826 Two electron energy 277.70429429 Virial quotient -1.00127971 Correlation energy -0.90759807 !RSPT2 STATE 2.2 Energy -231.516115001059 Properties without orbital relaxation: !RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.2|H|2.2> -231.366370172983 Correlation energy -0.93996208 !RSPT3 STATE 2.2 Energy -231.548479004361 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3702.89 500 700 610 900 950 970 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 20.01 500 610 700 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 * 27130.47 7963.54 5587.30 7960.99 5551.10 6.92 60.47 0.01 REAL TIME * 27233.42 SEC DISK USED * 9.84 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -231.548479004361 RS3 RS3 RS3 RS3 MULTI -231.54847900 -231.76537240 -231.55200893 -231.76548605 -230.60851693 ********************************************************************************************************************************** Molpro calculation terminated