Working directory : /state/partition1/1197740/molpro.yqskVukT4n/ Global scratch directory : /state/partition1/1197740/molpro.yqskVukT4n/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1197740/molpro.yqskVukT4n/ 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= 0.01 sec ***,trans-butadiene, CASPT3(10,12)/aug-cc-pVTZ 1Ag,1Au,2Au calculation memory,8000,m file,2,buta_sa3cas12_avtz_au.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry C 1.14656244 0.00000000 0.75468820 C -1.14656244 0.00000000 -0.75468820 C 3.48132647 0.00000000 -0.22482805 C -3.48132647 0.00000000 0.22482805 H 0.90770978 0.00000000 2.78883925 H -0.90770978 0.00000000 -2.78883925 H 3.77525814 0.00000000 -2.24895470 H -3.77525814 0.00000000 2.24895470 H 5.13664967 0.00000000 0.96861890 H -5.13664967 0.00000000 -0.96861890} BASIS=AVTZ INT {MULTI occ,8,2,10,2 closed,5,0,5,0 wf,30,1,0 wf,30,2,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,30,1,0} {RS3,shift=0.3 wf,30,2,0} {RS3,shift=0.3 wf,30,2,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,30,1,0} {RS3,shift=0.3,ipea=0.25 wf,30,2,0} {RS3,shift=0.3,ipea=0.25 wf,30,2,0 state,1,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.11 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * trans-butadiene, CASPT3(10,12)/aug-cc-pVTZ 1Ag,1Au,2Au calculation 64 bit serial version DATE: 04-Feb-22 TIME: 15:26:02 ********************************************************************************************************************************** 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 buta_sa3cas12_avtz_au.wfu assigned. Implementation=df Size= 29.46 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 = 1.40000000 _EHOMO = -0.32010358 _LUMO = 2.20000000 _ELUMO = 0.11905432 _ENERGC = -155.36142946 _ENERGY = -155.36953660 _ENERGY_METHOD = NEVPT2 _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 103.88781019 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2144.20000000 _STATUS = -1.00000000 _VERSION = 0.20190010D+07 _DATE = 20-Sep-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/BUTADIENE/molpro.xml _PGROUP = C2h _TIME = 14:36:51 _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) = -0.03189744 0.36555983 -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 12 29.46 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 2144 MCSCF MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.01 REAL TIME * 0.36 SEC DISK USED * 40.95 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 C2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 1.146562440 0.000000000 0.754688200 2 C 6.00 -1.146562440 0.000000000 -0.754688200 3 C 6.00 3.481326470 0.000000000 -0.224828050 4 C 6.00 -3.481326470 0.000000000 0.224828050 5 H 1.00 0.907709780 0.000000000 2.788839250 6 H 1.00 -0.907709780 0.000000000 -2.788839250 7 H 1.00 3.775258140 0.000000000 -2.248954700 8 H 1.00 -3.775258140 0.000000000 2.248954700 9 H 1.00 5.136649670 0.000000000 0.968618900 10 H 1.00 -5.136649670 0.000000000 -0.968618900 Bond lengths in Bohr (Angstrom) 1-2 2.745293943 1-3 2.531911365 1-5 2.048126238 2-4 2.531911365 2-6 2.048126238 ( 1.452746992) ( 1.339829794) ( 1.083821730) ( 1.339829794) ( 1.083821730) 3- 7 2.045356820 3- 9 2.040688736 4- 8 2.045356820 4-10 2.040688736 ( 1.082356217) ( 1.079885974) ( 1.082356217) ( 1.079885974) Bond angles 1-2-4 123.88658643 1-2-6 116.65655976 1-3-7 121.02217543 1-3-9 121.44955604 2- 1- 3 123.88658643 2- 1- 5 116.65655976 2- 4- 8 121.02217543 2- 4-10 121.44955604 3- 1- 5 119.45685381 4- 2- 6 119.45685381 7- 3- 9 117.52826854 8- 4-10 117.52826854 NUCLEAR CHARGE: 30 NUMBER OF PRIMITIVE AOS: 430 NUMBER OF SYMMETRY AOS: 382 NUMBER OF CONTRACTIONS: 322 ( 108Ag + 53Au + 108Bu + 53Bg ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0Au + 0Bu + 0Bg ) NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0Au + 2Bu + 0Bg ) NUMBER OF VALENCE ORBITALS: 22 ( 9Ag + 2Au + 9Bu + 2Bg ) NUCLEAR REPULSION ENERGY 103.88781019 Eigenvalues of metric 1 0.740E-05 0.970E-05 0.188E-04 0.260E-04 0.657E-04 0.772E-04 0.127E-03 0.278E-03 2 0.869E-03 0.172E-02 0.353E-02 0.482E-02 0.668E-02 0.795E-02 0.981E-02 0.148E-01 3 0.333E-05 0.693E-05 0.951E-05 0.204E-04 0.258E-04 0.785E-04 0.101E-03 0.130E-03 4 0.674E-03 0.139E-02 0.250E-02 0.396E-02 0.478E-02 0.595E-02 0.804E-02 0.119E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2148.794 MB (compressed) written to integral file ( 64.1%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 346145265. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31997737 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 418864048. AND WROTE 346128869. INTEGRALS IN 995 RECORDS. CPU TIME: 6.31 SEC, REAL TIME: 8.52 SEC SORT2 READ 346128869. AND WROTE 346145265. INTEGRALS IN 8197 RECORDS. CPU TIME: 4.06 SEC, REAL TIME: 5.31 SEC FILE SIZES: FILE 1: 2181.2 MBYTE, FILE 4: 4173.4 MBYTE, TOTAL: 6354.6 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1798.76 500 700 610 900 950 970 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 12 29.46 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 2144 MCSCF MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 28.74 28.61 0.01 REAL TIME * 35.09 SEC DISK USED * 5.95 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: 10 ( 5 0 5 0 ) Number of active orbitals: 12 ( 3 2 5 2 ) Number of external orbitals: 300 ( 100 51 98 51 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 42806 (157032 determinants, 627264 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=2 Number of states: 2 Number of CSFs: 42336 (156800 determinants, 627264 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: 0.33333 Weight factors for state symmetry 2: 0.33333 0.33333 Number of orbital rotations: 2024 ( 40 closed/active, 990 closed/virtual, 0 active/active, 994 active/virtual ) Total number of variables: 472656 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 18 48 0 -154.94762130 -154.94762130 -0.00000000 0.00003924 0.00000001 0.00000002 0.31E-07 9.65 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.10E-07) Final energy: -154.94762130 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.99855 2.1 2.00000 0.00000 3 1 s 0.99827 3.1 2.00000 0.00000 3 2 s 0.65478 3 1 px 0.31809 5 1 s 0.25945 7 1 s 0.46457 9 1 s 0.49374 9 3 s -0.28870 4.1 2.00000 0.00000 1 2 s 0.48193 1 1 pz 0.48759 3 2 s -0.27305 5 1 s 0.75052 5.1 2.00000 0.00000 3 1 px 0.27050 3 1 pz 0.62025 7 1 s -0.59541 7 3 s 0.31217 9 1 s 0.62017 9 3 s -0.33107 6.1 1.00000 0.00000 1 2 s -0.71411 1 4 s 0.36422 1 1 pz 0.53916 3 2 s -0.26436 3 1 px 0.38320 5 1 s 0.25196 7.1 1.00000 0.00000 1 1 px 0.87459 3 2 s 0.36420 3 1 px -0.47716 8.1 1.00000 0.00000 1 2 s 0.95687 1 4 s 0.76769 1 5 s 0.55945 1 1 px 1.27427 1 1 pz -0.52932 3 2 s -0.92357 3 5 s -0.47737 3 1 px 1.04598 3 1 pz -0.44406 3 2 px 0.33971 3 3 px 0.32891 5 2 s 0.28948 7 3 s -0.33069 9 2 s -0.40214 9 3 s -0.31357 1.2 1.00000 0.00000 1 1 py 0.65860 3 1 py 0.50226 2.2 1.00000 0.00000 1 1 py -0.75434 3 1 py 0.92958 1.3 2.00000 0.00000 1 1 s 0.99777 2.3 2.00000 0.00000 3 1 s 0.99815 3.3 2.00000 0.00000 3 2 s 0.69968 3 1 px 0.32295 7 1 s 0.47672 9 1 s 0.52318 4.3 2.00000 0.00000 1 2 s 0.47993 1 1 pz 0.49613 5 1 s 0.68689 5 3 s -0.30340 7 1 s -0.26614 5.3 2.00000 0.00000 3 1 pz 0.60859 5 1 s -0.31800 7 1 s -0.58558 7 3 s 0.28593 9 1 s 0.59578 9 3 s -0.32167 6.3 1.00000 0.00000 1 2 s 0.52228 1 1 px 0.49488 1 1 pz -0.30006 1 3 px -0.33925 3 2 s 0.37742 3 1 px -0.56427 7.3 1.00000 0.00000 1 4 s 0.53677 1 5 s 1.71717 1 3 px 0.28621 1 4 px 3.95467 1 4 pz 0.31715 3 4 s -0.33960 3 5 s -6.45579 3 3 px 0.28246 3 4 px 2.41606 3 4 pz -0.99833 5 3 s 0.34949 5 4 s -0.57762 7 3 s 0.89997 7 4 s -2.51847 9 4 s -2.39104 8.3 1.00000 0.00000 1 5 s 5.09317 1 4 pz -1.35677 1 3 d0 -0.46789 1 3 d1+ 0.49004 1 3 d2+ 0.36050 3 4 s -0.38623 3 5 s -3.01443 3 3 px -0.33492 3 3 pz -0.28273 3 4 px 0.56291 3 4 pz -0.51624 3 3 d0 -0.50194 3 3 d1+ 0.33108 3 3 d2+ 0.26380 5 3 s 1.36517 5 4 s 2.66127 7 3 s 1.16180 7 4 s -1.37116 9 3 s -0.46734 9 4 s 0.58868 9.3 1.00000 0.00000 1 2 s 1.38929 1 4 s 0.70952 1 5 s -0.60796 1 1 px -0.65335 1 1 pz -0.98607 1 2 pz -0.25448 1 3 pz -0.63892 3 2 s -0.47045 3 4 s 0.46596 3 5 s 0.68578 3 1 px 0.58726 3 3 px 0.43825 5 2 s 0.50820 5 3 s 0.93046 7 3 s -0.25734 9 2 s -0.29382 9 3 s -0.69976 10.3 1.00000 0.00000 1 2 s 0.28134 1 4 s -0.79556 1 5 s -0.29543 1 1 px 1.70542 1 2 px 0.53776 1 3 px 0.40835 1 3 pz 0.43574 1 4 px 0.32038 1 2 d1+ -0.47814 1 3 d1+ -0.37819 3 2 s -0.76776 3 4 s -0.32572 3 5 s -0.54748 3 1 px 0.92316 3 1 pz -0.39639 3 2 px 0.32312 3 3 pz -0.37400 3 2 d0 0.29002 5 3 s -0.71725 7 2 s -0.37725 7 3 s -1.07060 9 3 s 0.65153 1.4 1.00000 0.00000 1 1 py 0.51734 3 1 py 0.70720 2.4 1.00000 0.00000 1 1 py 1.27581 3 1 py -0.76342 CI Coefficients of symmetry 1 ============================= 220 20 20000 20 0.95116445 220 22 20000 00 -0.14994285 220 ba 20000 ab -0.08227985 220 ab 20000 ba -0.08227985 220 02 20000 20 -0.07248813 220 aa 20000 bb 0.06105834 220 bb 20000 aa 0.06105834 220 00 20000 22 -0.05991696 220 20 20000 02 -0.05224366 Energy: -155.09547147 CI Coefficients of symmetry 2 ============================= 220 20 2a000 b0 0.05618065 0.67254929 220 20 2b000 a0 -0.05618065 -0.67254929 220 20 20b00 a0 -0.67200511 0.05593564 220 20 20a00 b0 0.67200511 -0.05593564 220 aa 20b00 b0 -0.08846998 0.00779878 220 bb 20a00 a0 -0.08846998 0.00779878 220 bb 2a000 a0 -0.00663932 -0.08415666 220 aa 2b000 b0 -0.00663932 -0.08415666 220 ba 2a000 b0 0.00700516 0.08285915 220 ab 2b000 a0 0.00700516 0.08285915 220 ab 20b00 a0 0.07509972 -0.00615357 220 ba 20a00 b0 0.07509972 -0.00615357 220 02 20b00 a0 0.06788767 -0.00585105 220 02 20a00 b0 -0.06788767 0.00585105 220 02 2a000 b0 -0.00517540 -0.06417263 220 02 2b000 a0 0.00517540 0.06417263 Energy: -154.87694000 -154.87045243 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -155.095471474998 Nuclear energy 103.88781019 Kinetic energy 155.73579326 One electron energy -414.74869279 Two electron energy 155.76541112 Virial ratio 1.99588841 !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 -154.876940004932 Nuclear energy 103.88781019 Kinetic energy 154.72040918 One electron energy -409.26777028 Two electron energy 150.50302008 Virial ratio 2.00101170 !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 -154.870452426058 Nuclear energy 103.88781019 Kinetic energy 154.70537901 One electron energy -408.85414334 Two electron energy 150.09588072 Virial ratio 2.00106702 !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 2142.2 (density set 1) No non-zero expectation values Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMY|1.2> -0.031897438025 au = -0.081069890537 Debye !MCSCF trans <1.1|DMY|2.2> 0.365559827660 au = 0.929099546785 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.30616 3 1 s 0.98624 2.1 2.00000 -11.30135 1 1 s 0.98637 3.1 2.00000 -0.91724 3 2 s 0.65692 3 1 px 0.31848 5 1 s 0.25353 7 1 s 0.46654 9 1 s 0.49456 9 3 s -0.28898 4.1 2.00000 -0.78317 1 2 s 0.48137 1 1 pz 0.48689 3 2 s -0.26706 5 1 s 0.74743 7 1 s -0.26184 5.1 2.00000 -0.64671 3 1 px 0.27174 3 1 pz 0.61545 7 1 s -0.58844 7 3 s 0.30904 9 1 s 0.62281 9 3 s -0.33196 6.1 1.98423 -0.92174 1 2 s -0.71124 1 4 s 0.36624 1 1 pz 0.53449 3 2 s -0.27397 3 1 px 0.39598 5 1 s 0.25146 7.1 1.97587 -0.68592 1 1 px 0.87440 3 2 s 0.35711 3 1 px -0.46659 8.1 0.01566 0.95159 1 2 s 0.95579 1 4 s 0.76806 1 5 s 0.55951 1 1 px 1.27525 1 1 pz -0.52842 3 2 s -0.92353 3 5 s -0.47741 3 1 px 1.04599 3 1 pz -0.44408 3 2 px 0.33969 3 3 px 0.32883 5 2 s 0.28945 7 3 s -0.33072 9 2 s -0.40213 9 3 s -0.31352 1.2 1.92980 -0.48758 1 1 py 0.68640 3 1 py 0.46707 2.2 0.07222 0.11199 1 1 py -0.72914 3 1 py 0.94775 1.3 2.00000 -11.30612 3 1 s 0.99038 2.3 2.00000 -11.30049 1 1 s 0.98996 3.3 2.00000 -0.90989 3 2 s 0.69988 3 1 px 0.32253 7 1 s 0.47809 9 1 s 0.52216 4.3 2.00000 -0.81390 1 2 s 0.47752 1 1 pz 0.49441 5 1 s 0.68330 5 3 s -0.30167 7 1 s -0.27227 5.3 2.00000 -0.62568 3 1 pz 0.60556 5 1 s -0.32595 7 1 s -0.58164 7 3 s 0.28292 9 1 s 0.59588 9 3 s -0.32126 6.3 1.98335 -0.87539 1 2 s 0.52094 1 1 px 0.49573 1 1 pz -0.29928 1 3 px -0.33994 3 2 s 0.37731 3 1 px -0.56502 7.3 0.33337 0.01680 1 4 s 0.54397 1 5 s 1.92112 1 3 px 0.28180 1 4 px 3.95794 1 4 pz 0.26255 1 3 d1+ 0.25225 3 4 s -0.35447 3 5 s -6.57021 3 3 px 0.26725 3 4 px 2.43602 3 4 pz -1.01784 5 3 s 0.40396 5 4 s -0.47127 7 3 s 0.95085 7 4 s -2.57040 9 4 s -2.36513 8.3 0.33338 0.01864 1 5 s 5.01895 1 4 pz -1.36791 1 3 d0 -0.46575 1 3 d1+ 0.48087 1 3 d2+ 0.35990 3 4 s -0.37091 3 5 s -2.75329 3 3 px -0.34443 3 3 pz -0.28525 3 4 px 0.46619 3 4 pz -0.47624 3 3 d0 -0.49453 3 3 d1+ 0.32547 3 3 d2+ 0.26631 5 3 s 1.35332 5 4 s 2.68191 7 3 s 1.12435 7 4 s -1.27012 9 3 s -0.46172 9 4 s 0.68319 9.3 0.02367 0.67678 1 2 s 1.39640 1 4 s 0.69121 1 5 s -0.62576 1 1 px -0.61231 1 1 pz -0.98471 1 2 pz -0.25370 1 3 pz -0.62778 3 2 s -0.48781 3 4 s 0.45835 3 5 s 0.66476 3 1 px 0.60883 3 3 px 0.44224 5 2 s 0.50696 5 3 s 0.90979 7 3 s -0.28379 9 2 s -0.29396 9 3 s -0.68294 10.3 0.01528 0.90997 1 4 s -0.80982 1 5 s -0.27194 1 1 px 1.72030 1 2 px 0.54172 1 3 px 0.41170 1 3 pz 0.45035 1 4 px 0.33984 1 2 d1+ -0.48365 1 3 d1+ -0.37990 3 2 s -0.75567 3 4 s -0.33825 3 5 s -0.59195 3 1 px 0.90943 3 1 pz -0.39195 3 2 px 0.32261 3 3 pz -0.37538 3 2 d0 0.29069 5 3 s -0.73717 7 2 s -0.37518 7 3 s -1.05999 9 3 s 0.66694 1.4 1.29912 -0.29784 1 1 py 0.50936 3 1 py 0.71196 2.4 0.03405 0.33401 1 1 py 1.27902 3 1 py -0.75899 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 ============================= 220 20 20000 20 0.95010269 220 22 20000 00 -0.14994251 220 ba 20000 ab -0.08293665 220 ab 20000 ba -0.08293665 220 02 20000 20 -0.07153858 220 aa 20000 bb 0.06105759 220 bb 20000 aa 0.06105759 220 00 20000 22 -0.05991760 220 20 20000 02 -0.05175515 Energy: -155.09547147 CI Coefficients of symmetry 2 ============================= 220 20 2a000 b0 0.08307058 0.67196158 220 20 2b000 a0 -0.08307058 -0.67196158 220 20 20b00 a0 -0.67072526 0.08279052 220 20 20a00 b0 0.67072526 -0.08279052 220 bb 20a00 a0 -0.08835056 0.01116093 220 aa 20b00 b0 -0.08835056 0.01116093 220 bb 2a000 a0 -0.01017262 -0.08398526 220 aa 2b000 b0 -0.01017262 -0.08398526 220 02 20b00 a0 0.06892194 -0.00856095 220 02 20a00 b0 -0.06892194 0.00856095 220 02 2a000 b0 -0.00810786 -0.06591766 220 02 2b000 a0 0.00810786 0.06591766 220 ba 2a000 b0 0.00661037 0.05524656 220 ab 2b000 a0 0.00661037 0.05524656 Energy: -154.87694000 -154.87045243 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1878.18 500 700 610 900 950 970 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 12 29.46 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 2144 MCSCF MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 45.08 16.34 28.61 0.01 REAL TIME * 52.78 SEC DISK USED * 5.95 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: 9 Maximum number of spin couplings: 1430 Reference space: 14831 conf 42806 CSFs N elec internal: 2025303 conf 12698829 CSFs N-1 el internal: 1767160 conf 18678240 CSFs N-2 el internal: 595797 conf 9003360 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: 16 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 6 ( 3 0 3 0 ) Number of active orbitals: 12 ( 3 2 5 2 ) Number of external orbitals: 300 ( 100 51 98 51 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 3.03 sec, npass= 1 Memory used: 4.98 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -155.09547148 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions:18678240 Number of internal configurations: 3179681 Number of singly external configurations: 1414781570 Number of doubly external configurations: 3762904 Total number of contracted configurations: 1421724155 Total number of uncontracted configurations:*********** Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D+00 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.88781019 Core energy: -176.99199547 Zeroth-order valence energy: -13.48405800 Zeroth-order total energy: -86.58824328 First-order energy: -68.50722819 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 114.54 seconds. Energy denominators for pairs finished in 0 passes. Storage:67329230 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 1.04961721 -0.01488516 -155.11035664 -0.01488516 -0.50675921 0.50D-01 0.98D-01 1118.04 2 1 1 1.14600817 -0.54367240 -155.63914387 -0.52878723 0.00057287 0.11D-02 0.74D-03 2164.49 3 1 1 1.14154411 -0.54660132 -155.64207280 -0.00292892 -0.00258170 0.45D-04 0.18D-04 3202.80 4 1 1 1.14249318 -0.54700745 -155.64247892 -0.00040612 0.00015311 0.22D-05 0.72D-06 4242.41 5 1 1 1.14249632 -0.54701330 -155.64248478 -0.00000586 -0.00008131 0.14D-06 0.33D-07 5283.32 6 1 1 1.14251942 -0.54702044 -155.64249192 -0.00000714 0.00000754 0.10D-07 0.17D-08 6327.39 7 1 1 1.14252007 -0.54702069 -155.64249216 -0.00000025 -0.00000345 0.92D-09 0.11D-09 7369.18 8 1 1 1.14252091 -0.54702090 -155.64249237 -0.00000021 0.00000042 0.91D-10 0.73D-11 8422.12 Energies without level shift correction: 8 1 1 1.14252091 -0.50426462 -155.59973610 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00685380 0.00326123 Space S -0.12826138 0.04760934 Space P -0.36914944 0.09165034 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.9% S 22.5% 34.8% P 0.1% 29.0% 0.0% Initialization: 1.7% Other: 2.0% Total CPU: 8422.1 seconds ===================================== gnormi= 1.00326123 gnorms= 0.04760934 gnormp= 0.09165034 gnorm= 1.14252091 ecorri= -0.00685380 ecorrs= -0.12826138 ecorrp= -0.36914944 ecorr= -0.54702090 Reference coefficients greater than 0.0500000 ============================================= 222220202222000020 0.9501028 222220222222000000 -0.1499417 222220//22220000\\ 0.1057550 222220/\22220000/\ 0.1048156 222220022222000020 -0.0715386 222220002222000022 -0.0599176 222220202222000002 -0.0517553 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 0.00326123 -0.00685379 0.53215074 Singles 0.04760934 -0.12826120 -0.27827297 Pairs 0.09165034 -0.36914935 -0.80089867 Total 1.14252091 -0.50426434 -0.54702090 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -155.09547148 Nuclear energy 103.88781019 Kinetic energy 155.59036191 One electron energy -413.56162664 Two electron energy 154.03132408 Virial quotient -1.00033505 Correlation energy -0.54702090 !RSPT2 STATE 1.1 Energy -155.642492371282 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> -155.598464319679 Correlation energy -0.57467976 !RSPT3 STATE 1.1 Energy -155.670151236064 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1878.18 500 700 610 900 950 970 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 12 29.46 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 2144 MCSCF MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 132565.39 132520.31 16.34 28.61 0.01 REAL TIME * 133038.41 SEC DISK USED * 55.01 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: 30 Maximum number of shells: 9 Maximum number of spin couplings: 1430 Reference space: 14416 conf 42336 CSFs N elec internal: 2019129 conf 12685200 CSFs N-1 el internal: 1745650 conf 18660924 CSFs N-2 el internal: 585245 conf 8998148 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: 16 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 6 ( 3 0 3 0 ) Number of active orbitals: 12 ( 3 2 5 2 ) Number of external orbitals: 300 ( 100 51 98 51 ) 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: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -154.87694000 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions:18660924 Number of internal configurations: 3170916 Number of singly external configurations: 1413398238 Number of doubly external configurations: 3762904 Total number of contracted configurations: 1420332058 Total number of uncontracted configurations:*********** Weight factors for SA-density in H0: 1.000000 FIMAX= 0.19D+00 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.88781019 Core energy: -176.99199547 Zeroth-order valence energy: -16.47756770 Zeroth-order total energy: -89.58175298 First-order energy: -65.29518702 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 113.24 seconds. Energy denominators for pairs finished in 0 passes. Storage:67209767 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 1.04542544 -0.01362763 -154.89056764 -0.01362763 -0.46055659 0.45D-01 0.83D-01 1223.39 2 1 1 1.13432467 -0.51674743 -155.39368744 -0.50311980 -0.00393810 0.53D-03 0.33D-03 2265.34 3 1 1 1.13919264 -0.52114748 -155.39808748 -0.00440004 -0.00177686 0.19D-04 0.68D-05 3302.55 4 1 1 1.13978342 -0.52140674 -155.39834674 -0.00025926 -0.00011426 0.69D-06 0.33D-06 4334.82 5 1 1 1.13989747 -0.52144431 -155.39838431 -0.00003757 -0.00004832 0.38D-07 0.15D-07 5368.45 6 1 1 1.13991807 -0.52145060 -155.39839060 -0.00000629 -0.00000514 0.21D-08 0.95D-09 6402.72 7 1 1 1.13992298 -0.52145212 -155.39839213 -0.00000153 -0.00000185 0.15D-09 0.60D-10 7432.01 8 1 1 1.13992398 -0.52145238 -155.39839238 -0.00000025 -0.00000027 0.10D-10 0.47D-11 8461.42 9 1 1 1.13992424 -0.52145244 -155.39839245 -0.00000007 -0.00000009 0.86D-12 0.37D-12 9490.10 Energies without level shift correction: 9 1 1 1.13992424 -0.47947517 -155.35641518 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00834961 0.00409965 Space S -0.12714652 0.04915266 Space P -0.34397904 0.08667193 ===================================== Analysis of CPU times by interactions ===================================== I S P I 10.0% S 22.2% 35.1% P 0.1% 29.2% 0.0% Initialization: 1.4% Other: 2.0% Total CPU: 9490.1 seconds ===================================== gnormi= 1.00409965 gnorms= 0.04915266 gnormp= 0.08667193 gnorm= 1.13992424 ecorri= -0.00834961 ecorrs= -0.12714652 ecorrp= -0.34397904 ecorr= -0.52145244 Reference coefficients greater than 0.0500000 ============================================= 2222202022220/00\0 0.9485243 222220//22220\00\0 -0.1530234 222220202222/000\0 0.1176781 2222200222220/00\0 -0.0974671 222220//22220\000\ 0.0596624 2222200022220/00\2 -0.0544617 2222/0/022220\\020 -0.0518691 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 0.00409965 -0.00834961 0.50329117 Singles 0.04915266 -0.12714648 -0.27655594 Pairs 0.08667193 -0.34397903 -0.74818768 Total 1.13992424 -0.47947512 -0.52145244 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -154.87694000 Nuclear energy 103.88781019 Kinetic energy 155.22943610 One electron energy -409.42988272 Two electron energy 150.14368008 Virial quotient -1.00108843 Correlation energy -0.52145244 !RSPT2 STATE 1.2 Energy -155.398392449475 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> -155.357651296053 Correlation energy -0.54797447 !RSPT3 STATE 1.2 Energy -155.424914472732 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1878.18 500 700 610 900 950 970 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 12 29.46 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 2144 MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 268052.86 135487.47 132520.31 16.34 28.61 0.01 REAL TIME * 269062.78 SEC DISK USED * 55.01 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 Singlet Number of electrons: 30 Maximum number of shells: 9 Maximum number of spin couplings: 1430 Reference space: 14416 conf 42336 CSFs N elec internal: 2019129 conf 12685200 CSFs N-1 el internal: 1745650 conf 18660924 CSFs N-2 el internal: 585245 conf 8998148 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: 16 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 6 ( 3 0 3 0 ) Number of active orbitals: 12 ( 3 2 5 2 ) Number of external orbitals: 300 ( 100 51 98 51 ) 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: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -154.87045243 1 -154.87694000 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.61D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions:18660924 Number of internal configurations: 3170916 Number of singly external configurations: 1413398238 Number of doubly external configurations: 3762904 Total number of contracted configurations: 1420332058 Total number of uncontracted configurations:*********** Weight factors for SA-density in H0: 1.000000 FIMAX= 0.19D+00 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.88781019 Core energy: -176.99199547 Zeroth-order valence energy: -16.77586354 Zeroth-order total energy: -89.88004883 First-order energy: -64.99040360 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 136.99 seconds. Energy denominators for pairs finished in 0 passes. Storage:67209767 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 1.04693777 -0.01408133 -154.88453376 -0.01408133 -0.45902434 0.47D-01 0.82D-01 1957.65 2 1 2 1.13479774 -0.51592160 -155.38637403 -0.50184027 -0.00410371 0.54D-03 0.34D-03 3098.58 3 1 2 1.13988449 -0.52041424 -155.39086667 -0.00449264 -0.00178473 0.20D-04 0.70D-05 4210.92 4 1 2 1.14049768 -0.52068192 -155.39113435 -0.00026768 -0.00012092 0.72D-06 0.36D-06 5300.80 5 1 2 1.14061885 -0.52072177 -155.39117420 -0.00003985 -0.00004911 0.44D-07 0.17D-07 6371.77 6 1 2 1.14064094 -0.52072852 -155.39118095 -0.00000675 -0.00000550 0.25D-08 0.12D-08 7458.73 7 1 2 1.14064635 -0.52073020 -155.39118262 -0.00000168 -0.00000192 0.19D-09 0.78D-10 8536.41 8 1 2 1.14064747 -0.52073049 -155.39118291 -0.00000029 -0.00000029 0.15D-10 0.65D-11 9617.42 9 1 2 1.14064776 -0.52073057 -155.39118299 -0.00000008 -0.00000009 0.13D-11 0.56D-12 10712.58 Energies without level shift correction: 9 1 2 1.14064776 -0.47853624 -155.34898866 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00853010 0.00419183 Space S -0.12820290 0.05093887 Space P -0.34180324 0.08551706 ===================================== Analysis of CPU times by interactions ===================================== I S P I 15.4% S 20.2% 32.4% P 0.1% 28.5% 0.0% Initialization: 1.5% Other: 1.9% Total CPU: 10712.6 seconds ===================================== gnormi= 1.00419183 gnorms= 0.05093887 gnormp= 0.08551706 gnorm= 1.14064776 ecorri= -0.00853010 ecorrs= -0.12820290 ecorrp= -0.34180324 ecorr= -0.52073057 Reference coefficients greater than 0.0500000 ============================================= 222220202222/000\0 0.9502973 222220//2222\000\0 -0.1454666 2222202022220/00\0 -0.1170835 222220022222/000\0 -0.0932196 222220//2222\0000\ 0.0576373 222220002222/000\2 -0.0553548 2222/0/02222\0\020 -0.0517715 222220/\2222/0000\ 0.0509616 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 0.00419183 -0.00853010 0.50216604 Singles 0.05093887 -0.12820286 -0.27901401 Pairs 0.08551706 -0.34180322 -0.74388259 Total 1.14064776 -0.47853618 -0.52073057 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -154.87045243 Nuclear energy 103.88781019 Kinetic energy 155.22274800 One electron energy -409.05490385 Two electron energy 149.77591066 Virial quotient -1.00108512 Correlation energy -0.52073057 !RSPT2 STATE 2.2 Energy -155.391182992499 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> -155.350414080164 Correlation energy -0.54746721 !RSPT3 STATE 2.2 Energy -155.417919632621 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1878.18 500 700 610 900 950 970 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 12 29.46 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 2144 MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 409525.51 141472.65 135487.47 132520.31 16.34 28.61 0.01 REAL TIME * 411075.38 SEC DISK USED * 55.03 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: 9 Maximum number of spin couplings: 1430 Reference space: 14831 conf 42806 CSFs N elec internal: 2025303 conf 12698829 CSFs N-1 el internal: 1767160 conf 18678240 CSFs N-2 el internal: 595797 conf 9003360 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: 16 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 6 ( 3 0 3 0 ) Number of active orbitals: 12 ( 3 2 5 2 ) Number of external orbitals: 300 ( 100 51 98 51 ) 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: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -155.09547148 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions:18678240 Number of internal configurations: 3179681 Number of singly external configurations: 1414781570 Number of doubly external configurations: 3762904 Total number of contracted configurations: 1421724155 Total number of uncontracted configurations:*********** Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D+00 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.88781019 Core energy: -176.99199547 Zeroth-order valence energy: -8.08034226 Zeroth-order total energy: -81.18452754 First-order energy: -73.91094393 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 113.93 seconds. Energy denominators for pairs finished in 0 passes. Storage:67329230 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 1.04417835 -0.01325350 -155.10872498 -0.01325350 -0.50197164 0.44D-01 0.97D-01 1112.27 2 1 1 1.14119807 -0.53835830 -155.63382978 -0.52510480 0.00012713 0.83D-03 0.67D-03 2186.35 3 1 1 1.13670410 -0.54095787 -155.63642935 -0.00259957 -0.00234182 0.28D-04 0.14D-04 3245.98 4 1 1 1.13762130 -0.54133543 -155.63680691 -0.00037756 0.00011214 0.11D-05 0.51D-06 4294.03 5 1 1 1.13762906 -0.54134149 -155.63681296 -0.00000606 -0.00006745 0.50D-07 0.20D-07 5335.72 6 1 1 1.13764922 -0.54134765 -155.63681912 -0.00000616 0.00000481 0.27D-08 0.89D-09 6375.00 7 1 1 1.13765026 -0.54134801 -155.63681948 -0.00000036 -0.00000254 0.15D-09 0.48D-10 7414.18 8 1 1 1.13765092 -0.54134816 -155.63681964 -0.00000015 0.00000022 0.97D-11 0.25D-11 8459.42 Energies without level shift correction: 8 1 1 1.13765092 -0.50005289 -155.59552436 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00663123 0.00298641 Space S -0.12490652 0.04344896 Space P -0.36851515 0.09121554 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.8% S 22.4% 34.8% P 0.1% 29.2% 0.0% Initialization: 1.6% Other: 2.0% Total CPU: 8459.4 seconds ===================================== gnormi= 1.00298641 gnorms= 0.04344896 gnormp= 0.09121554 gnorm= 1.13765092 ecorri= -0.00663123 ecorrs= -0.12490652 ecorrp= -0.36851515 ecorr= -0.54134816 Reference coefficients greater than 0.0500000 ============================================= 222220202222000020 0.9501028 222220222222000000 -0.1499417 222220//22220000\\ 0.1057550 222220/\22220000/\ 0.1048156 222220022222000020 -0.0715386 222220002222000022 -0.0599176 222220202222000002 -0.0517553 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 0.00298641 -0.00663121 0.52699029 Singles 0.04344896 -0.12490641 -0.27044293 Pairs 0.09121554 -0.36851508 -0.79789552 Total 1.13765092 -0.50005270 -0.54134816 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -155.09547148 Nuclear energy 103.88781019 Kinetic energy 155.65817144 One electron energy -413.72788588 Two electron energy 154.20325605 Virial quotient -0.99986283 Correlation energy -0.54134816 !RSPT2 STATE 1.1 Energy -155.636819636423 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> -155.600202325406 Correlation energy -0.57420750 !RSPT3 STATE 1.1 Energy -155.669678970509 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1878.18 500 700 610 900 950 970 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 12 29.46 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 2144 MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 543154.29 133628.77 141472.65 135487.47 132520.31 16.34 28.61 0.01 REAL TIME * 545158.92 SEC DISK USED * 55.03 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: 30 Maximum number of shells: 9 Maximum number of spin couplings: 1430 Reference space: 14416 conf 42336 CSFs N elec internal: 2019129 conf 12685200 CSFs N-1 el internal: 1745650 conf 18660924 CSFs N-2 el internal: 585245 conf 8998148 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: 16 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 6 ( 3 0 3 0 ) Number of active orbitals: 12 ( 3 2 5 2 ) Number of external orbitals: 300 ( 100 51 98 51 ) 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: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -154.87694000 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions:18660924 Number of internal configurations: 3170916 Number of singly external configurations: 1413398238 Number of doubly external configurations: 3762904 Total number of contracted configurations: 1420332058 Total number of uncontracted configurations:*********** Weight factors for SA-density in H0: 1.000000 FIMAX= 0.19D+00 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.88781019 Core energy: -176.99199547 Zeroth-order valence energy: -11.29976856 Zeroth-order total energy: -84.40395384 First-order energy: -70.47298616 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 115.66 seconds. Energy denominators for pairs finished in 0 passes. Storage:67209767 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 1.04011550 -0.01203465 -154.88897465 -0.01203465 -0.45421142 0.40D-01 0.81D-01 1240.98 2 1 1 1.12674239 -0.50764452 -155.38458452 -0.49560987 -0.00379504 0.46D-03 0.30D-03 2284.34 3 1 1 1.13122844 -0.51173670 -155.38867670 -0.00409218 -0.00164365 0.15D-04 0.60D-05 3328.07 4 1 1 1.13176569 -0.51197086 -155.38891087 -0.00023416 -0.00010479 0.52D-06 0.25D-06 4389.60 5 1 1 1.13186071 -0.51200218 -155.38894219 -0.00003132 -0.00004228 0.25D-07 0.11D-07 5427.43 6 1 1 1.13187793 -0.51200743 -155.38894744 -0.00000525 -0.00000444 0.13D-08 0.59D-09 6463.29 7 1 1 1.13188170 -0.51200860 -155.38894861 -0.00000117 -0.00000152 0.80D-10 0.36D-10 7501.69 8 1 1 1.13188246 -0.51200879 -155.38894880 -0.00000019 -0.00000022 0.54D-11 0.23D-11 8538.07 9 1 1 1.13188264 -0.51200884 -155.38894884 -0.00000004 -0.00000007 0.39D-12 0.17D-12 9572.49 Energies without level shift correction: 9 1 1 1.13188264 -0.47244405 -155.34938405 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00797406 0.00365836 Space S -0.12267456 0.04342831 Space P -0.34179543 0.08479597 ===================================== Analysis of CPU times by interactions ===================================== I S P I 10.0% S 22.1% 35.0% P 0.1% 29.3% 0.0% Initialization: 1.5% Other: 2.0% Total CPU: 9572.5 seconds ===================================== gnormi= 1.00365836 gnorms= 0.04342831 gnormp= 0.08479597 gnorm= 1.13188264 ecorri= -0.00797406 ecorrs= -0.12267456 ecorrp= -0.34179543 ecorr= -0.51200884 Reference coefficients greater than 0.0500000 ============================================= 2222202022220/00\0 0.9485243 222220//22220\00\0 -0.1530234 222220202222/000\0 0.1176781 2222200222220/00\0 -0.0974671 222220//22220\000\ 0.0596624 2222200022220/00\2 -0.0544617 2222/0/022220\\020 -0.0518691 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 0.00365836 -0.00797405 0.49472511 Singles 0.04342831 -0.12267454 -0.26589584 Pairs 0.08479597 -0.34179541 -0.74083811 Total 1.13188264 -0.47244400 -0.51200884 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -154.87694000 Nuclear energy 103.88781019 Kinetic energy 155.18827488 One electron energy -409.35528539 Two electron energy 150.07852635 Virial quotient -1.00129310 Correlation energy -0.51200884 !RSPT2 STATE 1.2 Energy -155.388948842455 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> -155.359635553324 Correlation energy -0.54635472 !RSPT3 STATE 1.2 Energy -155.423294728625 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1878.18 500 700 610 900 950 970 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 12 29.46 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 2144 MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 677670.67 134516.39 133628.77 141472.65 135487.47 132520.31 16.34 28.61 0.01 REAL TIME * 680180.49 SEC DISK USED * 55.03 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 Singlet Number of electrons: 30 Maximum number of shells: 9 Maximum number of spin couplings: 1430 Reference space: 14416 conf 42336 CSFs N elec internal: 2019129 conf 12685200 CSFs N-1 el internal: 1745650 conf 18660924 CSFs N-2 el internal: 585245 conf 8998148 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: 16 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 6 ( 3 0 3 0 ) Number of active orbitals: 12 ( 3 2 5 2 ) Number of external orbitals: 300 ( 100 51 98 51 ) 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: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -154.87045243 1 -154.87694000 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.61D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions:18660924 Number of internal configurations: 3170916 Number of singly external configurations: 1413398238 Number of doubly external configurations: 3762904 Total number of contracted configurations: 1420332058 Total number of uncontracted configurations:*********** Weight factors for SA-density in H0: 1.000000 FIMAX= 0.19D+00 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.88781019 Core energy: -176.99199547 Zeroth-order valence energy: -11.59639501 Zeroth-order total energy: -84.70058030 First-order energy: -70.16987213 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 115.21 seconds. Energy denominators for pairs finished in 0 passes. Storage:67209767 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 1.04069104 -0.01220731 -154.88265974 -0.01220731 -0.45258621 0.41D-01 0.80D-01 1806.00 2 1 2 1.12637092 -0.50645159 -155.37690401 -0.49424427 -0.00392894 0.46D-03 0.30D-03 2854.67 3 1 2 1.13101126 -0.51060853 -155.38106096 -0.00415695 -0.00164502 0.15D-04 0.61D-05 3898.25 4 1 2 1.13156120 -0.51084756 -155.38129999 -0.00023903 -0.00011045 0.53D-06 0.25D-06 4945.29 5 1 2 1.13165819 -0.51087957 -155.38133199 -0.00003200 -0.00004269 0.26D-07 0.12D-07 5986.97 6 1 2 1.13167604 -0.51088501 -155.38133743 -0.00000544 -0.00000472 0.15D-08 0.65D-09 7030.30 7 1 2 1.13167994 -0.51088622 -155.38133865 -0.00000122 -0.00000156 0.91D-10 0.42D-10 8071.02 8 1 2 1.13168075 -0.51088643 -155.38133885 -0.00000020 -0.00000023 0.64D-11 0.28D-11 9106.41 9 1 2 1.13168094 -0.51088648 -155.38133890 -0.00000005 -0.00000007 0.48D-12 0.22D-12 10145.76 Energies without level shift correction: 9 1 2 1.13168094 -0.47138219 -155.34183462 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00815470 0.00374966 Space S -0.12346052 0.04414126 Space P -0.33976698 0.08379002 ===================================== Analysis of CPU times by interactions ===================================== I S P I 15.0% S 20.8% 33.1% P 0.1% 27.7% 0.0% Initialization: 1.4% Other: 1.9% Total CPU: 10145.8 seconds ===================================== gnormi= 1.00374966 gnorms= 0.04414126 gnormp= 0.08379002 gnorm= 1.13168094 ecorri= -0.00815470 ecorrs= -0.12346052 ecorrp= -0.33976698 ecorr= -0.51088648 Reference coefficients greater than 0.0500000 ============================================= 222220202222/000\0 0.9502973 222220//2222\000\0 -0.1454666 2222202022220/00\0 -0.1170835 222220022222/000\0 -0.0932196 222220//2222\0000\ 0.0576373 222220002222/000\2 -0.0553548 2222/0/02222\0\020 -0.0517715 222220/\2222/0000\ 0.0509616 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 0.00374966 -0.00815469 0.49321022 Singles 0.04414126 -0.12346049 -0.26761427 Pairs 0.08379002 -0.33976696 -0.73648242 Total 1.13168094 -0.47138215 -0.51088648 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -154.87045243 Nuclear energy 103.88781019 Kinetic energy 155.18006029 One electron energy -408.97006546 Two electron energy 149.70091637 Virial quotient -1.00129706 Correlation energy -0.51088648 !RSPT2 STATE 2.2 Energy -155.381338902022 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> -155.352559397063 Correlation energy -0.54559128 !RSPT3 STATE 2.2 Energy -155.416043708676 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1878.18 500 700 610 900 950 970 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 12 29.46 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 2144 MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 812512.66 134841.99 134516.39 133628.77 141472.65 135487.47 132520.31 16.34 28.61 0.01 REAL TIME * 815541.55 SEC DISK USED * 55.03 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -155.416043708676 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -155.41604371 -155.42329473 -155.66967897 -155.41791963 -155.42491447 -155.67015124 -154.87045243 ********************************************************************************************************************************** Molpro calculation terminated