Working directory : /state/partition1/1196456/molpro.kLlv2lQI2f/ Global scratch directory : /state/partition1/1196456/molpro.kLlv2lQI2f/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1196456/molpro.kLlv2lQI2f/ 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 ***,pyridine, CASPT3(6,10)/aug-cc-pVTZ 1A1 and triplet 1B2(pi,pi*),2B2(pi,pi*) calcu memory,3000,m file,2,pyrid_sa3cas10_avtz_3b2.wfu GEOMTYP=xyz BOHR GEOMETRY={ 11 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 -2.66451139 C 0.00000000 2.25494985 -1.32069889 C 0.00000000 -2.25494985 -1.32069889 C 0.00000000 2.15398594 1.30669632 C 0.00000000 -2.15398594 1.30669632 N 0.00000000 0.00000000 2.62778932 H 0.00000000 0.00000000 -4.70641516 H 0.00000000 4.05768507 -2.27625442 H 0.00000000 -4.05768507 -2.27625442 H 0.00000000 3.88059079 2.40341581 H 0.00000000 -3.88059079 2.40341581} BASIS=AVTZ INT {MULTI occ,11,7,7,3 closed,11,0,7,0 wf,42,1,0 wf,42,3,2 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,3,2} {RS3,shift=0.3 wf,42,3,2 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,3,2} {RS3,shift=0.3,ipea=0.25 wf,42,3,2 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 * pyridine, CASPT3(6,10)/aug-cc-pVTZ 1A1 and triplet 1B2(pi,pi*),2B2(pi, 64 bit serial version DATE: 25-Jan-22 TIME: 22:48:39 ********************************************************************************************************************************** SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1 ********************************************************************************************************************************** Memory per process: 3000 MW Total memory per node: 3000 MW GA preallocation disabled GA check disabled Variable memory set to 3000.0 MW Permanent file 2 pyrid_sa3cas10_avtz_3b2.wfu assigned. Implementation=df Size= 20.59 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(1:3) = -0.90424064 -0.80849051 -1.53293817 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.86903606 _HOMO = 1.40000000 _EHOMO = -0.34532764 _LUMO = 3.20000000 _ELUMO = 0.11721144 _ENERGY(1:3) = -246.86262442 -246.68528267 -246.60783340 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 206.52197735 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 28-Nov-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PYRIDINE/molpro.xml _PGROUP = C2v _TIME = 14:26:26 _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) = 1.51142197 1.51142197 1.51142197 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = -2.21266632 -2.21266632 -2.21266632 _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 -0.04079950 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.59 500 610 700 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 * 32.08 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 -2.664511390 2 C 6.00 0.000000000 2.254949850 -1.320698890 3 C 6.00 0.000000000 -2.254949850 -1.320698890 4 C 6.00 0.000000000 2.153985940 1.306696320 5 C 6.00 0.000000000 -2.153985940 1.306696320 6 N 7.00 0.000000000 0.000000000 2.627789320 7 H 1.00 0.000000000 0.000000000 -4.706415160 8 H 1.00 0.000000000 4.057685070 -2.276254420 9 H 1.00 0.000000000 -4.057685070 -2.276254420 10 H 1.00 0.000000000 3.880590790 2.403415810 11 H 1.00 0.000000000 -3.880590790 2.403415810 Bond lengths in Bohr (Angstrom) 1-2 2.625001116 1-3 2.625001116 1-7 2.041903770 2-4 2.629334384 2-8 2.040328563 ( 1.389090769) ( 1.389090769) ( 1.080528942) ( 1.391383836) ( 1.079695378) 3- 5 2.629334384 3- 9 2.040328563 4- 6 2.526844306 4-10 2.045472549 5- 6 2.526844306 ( 1.391383836) ( 1.079695378) ( 1.337148422) ( 1.082417458) ( 1.337148422) 5-11 2.045472549 ( 1.082417458) Bond angles 1-2-4 118.59171816 1-2-8 121.28142159 1-3-5 118.59171816 1-3-9 121.28142159 2- 1- 3 118.41527602 2- 1- 7 120.79236199 2- 4- 6 123.72246587 2- 4-10 120.22259829 3- 1- 7 120.79236199 3- 5- 6 123.72246587 3- 5-11 120.22259829 4- 2- 8 120.12686024 4- 6- 5 116.95635590 5- 3- 9 120.12686024 6- 4-10 116.05493584 6- 5-11 116.05493584 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 537 NUMBER OF SYMMETRY AOS: 473 NUMBER OF CONTRACTIONS: 391 ( 141A1 + 73B1 + 119B2 + 58A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 29 ( 13A1 + 4B1 + 10B2 + 2A2 ) NUCLEAR REPULSION ENERGY 206.52197735 Eigenvalues of metric 1 0.230E-05 0.392E-05 0.919E-05 0.107E-04 0.190E-04 0.316E-04 0.592E-04 0.676E-04 2 0.269E-03 0.130E-02 0.160E-02 0.237E-02 0.291E-02 0.333E-02 0.510E-02 0.557E-02 3 0.448E-05 0.685E-05 0.884E-05 0.118E-04 0.142E-04 0.242E-04 0.424E-04 0.927E-04 4 0.599E-03 0.113E-02 0.177E-02 0.208E-02 0.339E-02 0.408E-02 0.502E-02 0.812E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 4082.369 MB (compressed) written to integral file ( 59.1%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 749159450. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 24 SEGMENT LENGTH: 31999143 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 863758659. AND WROTE 737798674. INTEGRALS IN 2123 RECORDS. CPU TIME: 14.95 SEC, REAL TIME: 19.58 SEC SORT2 READ 737798674. AND WROTE 749159450. INTEGRALS IN 15573 RECORDS. CPU TIME: 7.83 SEC, REAL TIME: 10.21 SEC FILE SIZES: FILE 1: 4115.9 MBYTE, FILE 4: 8904.5 MBYTE, TOTAL: 13020.4 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 3562.15 500 700 610 900 950 970 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 20.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 59.89 59.75 0.01 REAL TIME * 70.14 SEC DISK USED * 12.15 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 ( 11 0 7 0 ) Number of active orbitals: 10 ( 0 7 0 3 ) Number of external orbitals: 363 ( 130 66 112 55 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 2528 (7232 determinants, 14400 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=3 Number of states: 2 Number of CSFs: 3486 (4746 determinants, 9450 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: 0.33333 Weight factors for state symmetry 2: 0.33333 0.33333 Number of orbital rotations: 2841 ( 0 closed/active, 2214 closed/virtual, 0 active/active, 627 active/virtual ) Total number of variables: 19565 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 -246.71858016 -246.71858016 -0.00000000 0.00002831 0.00000001 0.00000006 0.40E-04 9.75 CONVERGENCE REACHED! Final gradient: 0.00000003 ( 0.34E-07) Final energy: -246.71858016 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 6 1 s 0.99904 2.1 2.00000 0.00000 4 1 s 0.99926 3.1 2.00000 0.00000 1 1 s 0.99449 4.1 2.00000 0.00000 2 1 s 0.99310 5.1 2.00000 0.00000 2 2 s 0.28419 2 4 s -0.29402 4 2 s 0.54284 6 2 s 0.62976 8 3 s 0.38087 10 3 s -0.34521 6.1 2.00000 0.00000 1 2 s 0.58231 2 2 s 0.58079 6 2 s -0.38151 7.1 2.00000 0.00000 1 2 s -0.47519 2 2 s 0.27734 2 1 pz 0.35326 4 2 s 0.40304 4 1 pz -0.27807 4 1 py 0.25622 6 2 s -0.30672 7 1 s -0.30987 10 1 s 0.25007 8.1 2.00000 0.00000 1 1 pz -0.36414 2 1 py 0.36378 4 1 pz 0.28181 4 1 py 0.32079 7 1 s 0.37116 8 1 s 0.37025 8 3 s -0.33703 10 1 s 0.42246 9.1 2.00000 0.00000 2 2 s 0.31395 2 4 s 0.25956 2 5 s 0.25988 2 1 py 0.38886 4 2 s -0.32912 4 1 py -0.30656 8 1 s 0.63542 10 1 s -0.49128 10.1 2.00000 0.00000 1 4 s -0.25848 1 1 pz 0.54786 2 1 pz -0.32926 4 1 pz 0.31358 6 1 pz 0.33225 7 1 s -0.58417 7 3 s 0.34968 10 1 s 0.27351 11.1 2.00000 0.00000 2 1 pz 0.39711 4 1 pz -0.40043 6 2 s 0.29066 6 1 pz 0.70967 10 1 s -0.30163 1.2 1.00000 0.00000 2 1 px 0.28130 4 1 px 0.52439 6 1 px 0.52150 2.2 1.00000 0.00000 1 1 px -0.56986 2 1 px -0.48904 6 1 px 0.35992 3.2 1.00000 0.00000 1 1 px 0.48704 2 1 px -0.30599 4 1 px -0.49690 6 1 px 0.58987 4.2 1.00000 0.00000 1 1 px -0.59460 2 1 px 0.84429 4 1 px -0.60934 6 1 px 0.46879 5.2 1.00000 0.00000 1 1 px -0.50322 1 4 px 0.25380 2 3 px 0.27816 4 1 px -0.41110 6 1 px -0.93536 6 3 px 0.78930 6 4 px 0.34839 6.2 1.00000 0.00000 1 4 px -0.43013 2 1 px -0.66320 2 3 px 0.40849 2 4 px 0.46833 4 1 px -0.71685 4 3 px 0.36315 6 1 px 0.48497 7.2 1.00000 0.00000 1 1 px -0.88694 1 3 px 0.71870 1 4 px 0.47002 2 1 px -0.30407 2 3 px 0.27073 4 1 px 0.66145 4 3 px -0.50905 6 1 px 0.28528 1.3 2.00000 0.00000 4 1 s 0.99918 2.3 2.00000 0.00000 2 1 s 0.99889 3.3 2.00000 0.00000 2 2 s 0.63419 4 2 s 0.65095 4.3 2.00000 0.00000 1 1 py -0.30032 2 2 s -0.52006 4 2 s 0.50296 4 1 pz 0.28958 6 1 py 0.36381 8 1 s -0.33332 8 3 s 0.27306 10 1 s 0.31288 5.3 2.00000 0.00000 1 1 py -0.41238 2 1 pz 0.53503 4 1 py 0.34853 4 1 pz -0.48256 6 1 py -0.42136 6.3 2.00000 0.00000 2 4 s 0.31114 2 1 py 0.48364 2 1 pz -0.34128 4 4 s 0.26051 4 1 py 0.37787 4 1 pz 0.37380 8 1 s 0.55172 10 1 s 0.47172 7.3 2.00000 0.00000 1 1 py -0.41198 2 1 py 0.48698 4 1 py -0.49810 6 1 py 0.33808 8 1 s 0.46599 10 1 s -0.55804 10 3 s 0.31046 1.4 1.00000 0.00000 2 1 px 0.62638 4 1 px 0.59373 2.4 1.00000 0.00000 2 1 px -0.67014 4 1 px 0.73678 3.4 1.00000 0.00000 2 2 d1+ 0.35150 4 1 px -0.42261 4 3 px 0.45801 CI Coefficients of symmetry 1 ============================= 2200000 200 0.93875079 2200000 020 -0.14025927 2020000 200 -0.11581255 2bb0000 aa0 0.07259429 2aa0000 bb0 0.07259429 2ab0000 ab0 -0.07075008 2ba0000 ba0 -0.07075008 0220000 200 -0.06102268 2220000 000 -0.05487280 Energy: -246.86262441 CI Coefficients of symmetry 3 ============================= 22a0000 a00 0.84009555 -0.42119409 2a00000 2a0 0.37555190 0.82068492 220a000 a00 -0.06802315 -0.18728897 2aba000 a00 -0.12342071 -0.06250941 aba0000 2a0 -0.11605888 -0.03746472 a200000 2a0 0.11587870 -0.08879141 22a0000 0a0 0.03013682 0.10544306 220a000 0a0 -0.09935327 -0.06649772 a200000 a20 -0.09849278 -0.01626811 2aaa000 b00 0.09419931 0.01949643 2a20000 0a0 -0.02109159 -0.09302452 aaa0000 2b0 0.08974996 0.04536092 20a0000 2a0 -0.07943796 -0.06649983 2a00000 a20 0.01116117 0.07879642 0a20000 2a0 -0.04000908 -0.07024814 02a0000 2a0 0.07015685 0.02366204 20a0000 a20 -0.05958224 0.02758225 2aab000 a00 0.05558791 0.04068085 02a0000 a20 -0.05292272 0.02361519 22000a0 a00 -0.00660037 0.05257537 baa0000 2a0 0.05098854 0.01010684 20a2000 a00 -0.05042523 0.02227011 Energy: -246.68528272 -246.60783336 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -246.862624410539 Nuclear energy 206.52197735 Kinetic energy 246.63354855 One electron energy -742.06287585 Two electron energy 288.67827408 Virial ratio 2.00092881 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.90424060 Dipole moment /Debye 0.00000000 0.00000000 -2.29819982 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -246.685282719481 Nuclear energy 206.52197735 Kinetic energy 246.91704390 One electron energy -741.63977505 Two electron energy 288.43251497 Virial ratio 1.99906138 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.80849018 Dipole moment /Debye 0.00000000 0.00000000 -2.05484248 Results for state 2.3 ===================== !MCSCF STATE 2.3 Energy -246.607833360878 Nuclear energy 206.52197735 Kinetic energy 246.91394912 One electron energy -741.57983776 Two electron energy 288.45002705 Virial ratio 1.99876023 !MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 -1.53293447 Dipole moment /Debye 0.00000000 0.00000000 -3.89607558 State-averaged charge density matrix saved on record 2141.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMZ|1.1> -0.904240599699 au = -2.298199823384 Debye !MCSCF expec <1.3|DMZ|1.3> -0.808490182689 au = -2.054842478519 Debye !MCSCF expec <2.3|DMZ|2.3> -1.532934465772 au = -3.896075579516 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.54721 6 1 s 0.99904 2.1 2.00000 -11.25686 4 1 s 0.99926 3.1 2.00000 -11.25358 1 1 s 0.99449 4.1 2.00000 -11.24577 2 1 s 0.99310 5.1 2.00000 -1.25088 2 2 s 0.28419 2 4 s -0.29402 4 2 s 0.54284 6 2 s 0.62976 8 3 s 0.38087 10 3 s -0.34521 6.1 2.00000 -1.09062 1 2 s 0.58231 2 2 s 0.58079 6 2 s -0.38151 7.1 2.00000 -0.85870 1 2 s -0.47519 2 2 s 0.27734 2 1 pz 0.35326 4 2 s 0.40304 4 1 pz -0.27807 4 1 py 0.25622 6 2 s -0.30672 7 1 s -0.30987 10 1 s 0.25007 8.1 2.00000 -0.72096 1 1 pz -0.36413 2 1 py 0.36378 4 1 pz 0.28181 4 1 py 0.32079 7 1 s 0.37116 8 1 s 0.37025 8 3 s -0.33703 10 1 s 0.42246 9.1 2.00000 -0.65423 2 2 s 0.31395 2 4 s 0.25956 2 5 s 0.25988 2 1 py 0.38887 4 2 s -0.32912 4 1 py -0.30656 8 1 s 0.63542 10 1 s -0.49128 10.1 2.00000 -0.57513 1 4 s -0.25848 1 1 pz 0.54786 2 1 pz -0.32926 4 1 pz 0.31358 6 1 pz 0.33225 7 1 s -0.58417 7 3 s 0.34968 10 1 s 0.27351 11.1 2.00000 -0.41129 2 1 pz 0.39711 4 1 pz -0.40043 6 2 s 0.29066 6 1 pz 0.70967 10 1 s -0.30163 1.2 1.92236 -0.51676 2 1 px 0.36501 4 1 px 0.48776 6 1 px 0.44243 2.2 1.63870 -0.34360 1 1 px -0.50954 2 1 px -0.42737 6 1 px 0.44643 3.2 0.38823 0.06679 1 1 px 0.48284 2 1 px -0.33425 4 1 px -0.36266 6 1 px 0.48676 4.2 0.06383 0.36437 1 1 px -0.50049 2 1 px 0.90139 4 1 px -0.56856 6 1 px 0.45266 5.2 0.00701 0.48735 1 1 px -0.79906 1 3 px 0.47907 2 1 px -0.54098 2 3 px 0.57776 4 1 px -0.57253 6.2 0.00744 0.54327 1 1 px -0.73822 1 3 px 0.56908 1 4 px 0.57259 2 4 px -0.39248 4 1 px 0.98256 4 3 px -0.60274 7.2 0.00841 0.78431 1 4 px 0.33500 2 1 px 0.35651 2 4 px -0.29832 4 3 d1+ 0.26336 6 1 px -1.14819 6 3 px 0.79010 6 4 px 0.36590 1.3 2.00000 -11.25687 4 1 s 0.99918 2.3 2.00000 -11.24587 2 1 s 0.99889 3.3 2.00000 -1.03136 2 2 s 0.63419 4 2 s 0.65095 4.3 2.00000 -0.85388 1 1 py -0.30032 2 2 s -0.52006 4 2 s 0.50296 4 1 pz 0.28958 6 1 py 0.36381 8 1 s -0.33332 8 3 s 0.27306 10 1 s 0.31288 5.3 2.00000 -0.65887 1 1 py -0.41238 2 1 pz 0.53503 4 1 py 0.34853 4 1 pz -0.48256 6 1 py -0.42136 6.3 2.00000 -0.59844 2 4 s 0.31114 2 1 py 0.48364 2 1 pz -0.34128 4 4 s 0.26051 4 1 py 0.37787 4 1 pz 0.37380 8 1 s 0.55172 10 1 s 0.47172 7.3 2.00000 -0.51807 1 1 py -0.41198 2 1 py 0.48698 4 1 py -0.49810 6 1 py 0.33808 8 1 s 0.46599 10 1 s -0.55804 10 3 s 0.31046 1.4 1.58507 -0.30002 2 1 px 0.62278 4 1 px 0.59649 2.4 0.37446 0.09478 2 1 px -0.67351 4 1 px 0.72925 3.4 0.00449 0.81604 2 2 d1+ 0.35099 4 1 px -0.43170 4 3 px 0.45679 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 ============================= 2200000 200 0.93972719 2200000 020 -0.14032565 2020000 200 -0.12608311 2aa0000 bb0 0.07791541 2bb0000 aa0 0.07791541 2ba0000 ba0 -0.07481849 2ab0000 ab0 -0.07481849 a20a000 bb0 0.05536313 b20b000 aa0 0.05536313 2220000 000 -0.05419938 baab000 200 -0.05387382 abba000 200 -0.05387382 Energy: -246.86262441 CI Coefficients of symmetry 3 ============================= 22a0000 a00 0.84092873 -0.40584918 2a00000 2a0 0.38784099 0.78997670 a200000 2a0 0.05075191 -0.23054266 220a000 a00 -0.00518506 -0.22467649 aba0000 2a0 -0.13425593 -0.05556865 2aba000 a00 -0.12401307 -0.05263280 22a0000 0a0 0.03500052 0.11291441 a200000 a20 -0.09802656 -0.03125188 2aaa000 b00 0.09605877 0.02406624 220a000 0a0 -0.09518020 -0.05829240 2a20000 0a0 -0.02123212 -0.09238235 aaa0000 2b0 0.08805525 0.03987546 2a00000 a20 -0.00560596 0.07897629 baa0000 2a0 0.07391677 0.03109353 20a0000 2a0 -0.05572974 -0.07143414 20a0000 a20 -0.06001082 0.03044303 22000a0 a00 -0.05896342 0.01472582 2a20000 a00 0.00413932 -0.05611682 2aab000 a00 0.05553659 0.03490556 0a20000 2a0 -0.03589326 -0.05382418 02a0000 a20 -0.05210452 0.01642734 Energy: -246.68528272 -246.60783336 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3742.99 500 700 610 900 950 970 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 20.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 77.30 17.41 59.75 0.01 REAL TIME * 88.92 SEC DISK USED * 12.15 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: 1492 conf 2528 CSFs N elec internal: 587400 conf 2624490 CSFs N-1 el internal: 405372 conf 2751540 CSFs N-2 el internal: 134415 conf 1266231 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 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 10 ( 0 7 0 3 ) Number of external orbitals: 363 ( 130 66 112 55 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 6.57 sec, npass= 1 Memory used: 10.26 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -246.86262441 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-04 Number of N-2 electron functions: 484 Number of N-1 electron functions: 2751540 Number of internal configurations: 1230006 Number of singly external configurations: 175098074 Number of doubly external configurations: 7987147 Total number of contracted configurations: 184315227 Total number of uncontracted configurations:22951653352 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.90D-02 FXMAX= 0.84D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35630405 Zeroth-order valence energy: -20.68744171 Zeroth-order total energy: -122.52176841 First-order energy: -124.34085600 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 45.05 seconds. Energy denominators for pairs finished in 0 passes. Storage:10135702 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 1.07448827 -0.02234648 -246.88497089 -0.02234648 -0.83434406 0.74D-01 0.15D+00 553.41 2 1 1 1.22988223 -0.90331047 -247.76593488 -0.88096399 0.00298828 0.19D-03 0.40D-03 1069.04 3 1 1 1.22862948 -0.90463166 -247.76725607 -0.00132119 -0.00126417 0.10D-04 0.28D-05 1583.60 4 1 1 1.22880126 -0.90471583 -247.76734024 -0.00008417 0.00005806 0.98D-07 0.27D-06 2096.69 5 1 1 1.22880572 -0.90471810 -247.76734251 -0.00000227 -0.00002617 0.12D-07 0.33D-08 2609.64 6 1 1 1.22880905 -0.90471914 -247.76734355 -0.00000104 0.00000132 0.18D-09 0.43D-09 3121.62 7 1 1 1.22880944 -0.90471925 -247.76734366 -0.00000011 -0.00000076 0.24D-10 0.85D-11 3633.95 8 1 1 1.22880954 -0.90471928 -247.76734369 -0.00000003 0.00000004 0.60D-12 0.11D-11 4147.13 Energies without level shift correction: 8 1 1 1.22880954 -0.83607642 -247.69870083 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00886956 0.00353930 Space S -0.19224216 0.07249377 Space P -0.63496470 0.15277648 ===================================== Analysis of CPU times by interactions ===================================== I S P I 11.2% S 9.7% 6.3% P 0.0% 70.3% 0.0% Initialization: 1.5% Other: 1.0% Total CPU: 4147.1 seconds ===================================== gnormi= 1.00353930 gnorms= 0.07249377 gnormp= 0.15277648 gnorm= 1.22880954 ecorri= -0.00886956 ecorrs= -0.19224216 ecorrp= -0.63496470 ecorr= -0.90471928 Reference coefficients greater than 0.0500000 ============================================= 2222222220000022222200 0.9397272 2222222220000022222020 -0.1403257 22222222//000022222\\0 0.1349537 2222222202000022222200 -0.1260827 2222222/20/00022222\\0 0.0958918 2222222/\/\00022222200 0.0920074 22222222/\000022222/\0 -0.0717215 2222222222000022222000 -0.0541996 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 0.00353930 -0.00886956 0.88552373 Singles 0.07249377 -0.19224215 -0.41605093 Pairs 0.15277648 -0.63496467 -1.37419208 Total 1.22880954 -0.83607638 -0.90471928 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.86262441 Nuclear energy 206.52197735 Kinetic energy 247.15720455 One electron energy -741.56429077 Two electron energy 287.27496973 Virial quotient -1.00246863 Correlation energy -0.90471928 !RSPT2 STATE 1.1 Energy -247.767343694615 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.91581256 Dipole moment /Debye 0.00000000 0.00000000 -2.32761087 !RSPT expec <1.1|H|1.1> -247.619218339027 Correlation energy -0.92970984 !RSPT3 STATE 1.1 Energy -247.792334247420 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3742.99 500 700 610 900 950 970 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 20.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 31596.24 31518.94 17.41 59.75 0.01 REAL TIME * 31669.52 SEC DISK USED * 12.15 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 3 Triplet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 1358 conf 3486 CSFs N elec internal: 557334 conf 4610898 CSFs N-1 el internal: 374718 conf 4990140 CSFs N-2 el internal: 123963 conf 2491287 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 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 10 ( 0 7 0 3 ) Number of external orbitals: 363 ( 130 66 112 55 ) 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: 16 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -246.68528272 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.41D-04 Number of N-2 electron functions: 484 Number of N-1 electron functions: 4990140 Number of internal configurations: 2167282 Number of singly external configurations: 317236578 Number of doubly external configurations: 7987147 Total number of contracted configurations: 327391007 Total number of uncontracted configurations:45148729066 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.15D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35630405 Zeroth-order valence energy: -20.29131809 Zeroth-order total energy: -122.12564479 First-order energy: -124.55963793 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 75.72 seconds. Energy denominators for pairs finished in 0 passes. Storage:10890631 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 1.08216517 -0.02464955 -246.70993227 -0.02464955 -0.84179172 0.82D-01 0.16D+00 1042.79 2 1 1 1.23908177 -0.91346046 -247.59874318 -0.88881091 0.00300228 0.25D-03 0.54D-03 1763.09 3 1 1 1.23843562 -0.91536095 -247.60064367 -0.00190049 -0.00157361 0.18D-04 0.44D-05 2479.24 4 1 1 1.23865825 -0.91547695 -247.60075967 -0.00011600 0.00008092 0.20D-06 0.64D-06 3193.07 5 1 1 1.23867326 -0.91548325 -247.60076597 -0.00000630 -0.00004087 0.40D-07 0.89D-08 3906.68 6 1 1 1.23867798 -0.91548476 -247.60076748 -0.00000151 0.00000248 0.68D-09 0.21D-08 4618.54 7 1 1 1.23867914 -0.91548511 -247.60076783 -0.00000035 -0.00000154 0.19D-09 0.47D-10 5330.78 8 1 1 1.23867932 -0.91548516 -247.60076788 -0.00000006 0.00000010 0.49D-11 0.13D-10 6043.35 Energies without level shift correction: 8 1 1 1.23867932 -0.84388137 -247.52916409 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00886385 0.00367356 Space S -0.19691179 0.08011617 Space P -0.63810573 0.15488959 ===================================== Analysis of CPU times by interactions ===================================== I S P I 15.1% S 10.6% 13.2% P 0.0% 58.5% 0.0% Initialization: 1.4% Other: 1.2% Total CPU: 6043.4 seconds ===================================== gnormi= 1.00367356 gnorms= 0.08011617 gnormp= 0.15488959 gnorm= 1.23867932 ecorri= -0.00886385 ecorrs= -0.19691179 ecorrp= -0.63810573 ecorr= -0.91548516 Reference coefficients greater than 0.0500000 ============================================= 222222222/000022222/00 0.8409286 22222222/00000222222/0 0.3878413 2222222/\/0000222222/0 -0.1472004 22222222///00022222\00 0.1109190 22222222//\00022222/00 0.1072338 2222222///0000222222\0 0.1016773 2222222/20000022222/20 -0.0980266 2222222220/000222220/0 -0.0951803 22222222/\/00022222/00 -0.0681869 222222220/000022222/20 -0.0600108 222222222000/022222/00 -0.0589634 222222220/0000222222/0 -0.0557298 2222222/2//000222220\0 0.0546147 222222202/000022222/20 -0.0521046 2222222/200000222222/0 0.0507517 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00367356 -0.00886385 0.89625316 Singles 0.08011617 -0.19691177 -0.42723970 Pairs 0.15488959 -0.63810565 -1.38449862 Total 1.23867932 -0.84388127 -0.91548516 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.68528272 Nuclear energy 206.52197735 Kinetic energy 247.45290705 One electron energy -741.25468872 Two electron energy 287.13194348 Virial quotient -1.00059753 Correlation energy -0.91548516 !RSPT2 STATE 1.3 Energy -247.600767882914 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.81511817 Dipole moment /Debye 0.00000000 0.00000000 -2.07168804 !RSPT expec <1.3|H|1.3> -247.438263364541 Correlation energy -0.93270156 !RSPT3 STATE 1.3 Energy -247.617984275969 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3742.99 500 700 610 900 950 970 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 20.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 75887.72 44291.48 31518.94 17.41 59.75 0.01 REAL TIME * 76062.83 SEC DISK USED * 16.20 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 3 Triplet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 1358 conf 3486 CSFs N elec internal: 557334 conf 4610898 CSFs N-1 el internal: 374718 conf 4990140 CSFs N-2 el internal: 123963 conf 2491287 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 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 10 ( 0 7 0 3 ) Number of external orbitals: 363 ( 130 66 112 55 ) 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: 16 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -246.60783336 1 -246.68528272 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.54D-04 Number of N-2 electron functions: 484 Number of N-1 electron functions: 4990140 Number of internal configurations: 2167282 Number of singly external configurations: 317236578 Number of doubly external configurations: 7987147 Total number of contracted configurations: 327391007 Total number of uncontracted configurations:45148729066 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.20D-01 FXMAX= 0.30D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35630405 Zeroth-order valence energy: -20.26327029 Zeroth-order total energy: -122.09759699 First-order energy: -124.51023638 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 75.70 seconds. Energy denominators for pairs finished in 0 passes. Storage:10890631 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 1.09114215 -0.02734264 -246.63517601 -0.02734264 -0.86116027 0.91D-01 0.16D+00 3469.36 2 1 2 1.25111131 -0.93736088 -247.54519424 -0.91001824 0.00284529 0.28D-03 0.49D-03 4190.27 3 1 2 1.25031143 -0.93911030 -247.54694366 -0.00174942 -0.00144465 0.15D-04 0.41D-05 4907.12 4 1 2 1.25055982 -0.93922620 -247.54705956 -0.00011590 0.00006721 0.18D-06 0.47D-06 5621.92 5 1 2 1.25056766 -0.93922995 -247.54706331 -0.00000375 -0.00003352 0.27D-07 0.79D-08 6336.73 6 1 2 1.25057256 -0.93923149 -247.54706485 -0.00000154 0.00000187 0.58D-09 0.13D-08 7048.95 7 1 2 1.25057323 -0.93923169 -247.54706505 -0.00000020 -0.00000115 0.11D-09 0.41D-10 7761.69 8 1 2 1.25057342 -0.93923174 -247.54706511 -0.00000006 0.00000007 0.43D-11 0.76D-11 8474.47 Energies without level shift correction: 8 1 2 1.25057342 -0.86405972 -247.47189308 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00949958 0.00401485 Space S -0.21044073 0.08913808 Space P -0.64411941 0.15742049 ===================================== Analysis of CPU times by interactions ===================================== I S P I 39.4% S 7.6% 9.4% P 0.0% 41.7% 0.0% Initialization: 1.0% Other: 0.9% Total CPU: 8474.5 seconds ===================================== gnormi= 1.00401485 gnorms= 0.08913808 gnormp= 0.15742049 gnorm= 1.25057342 ecorri= -0.00949958 ecorrs= -0.21044073 ecorrp= -0.64411941 ecorr= -0.93923174 Reference coefficients greater than 0.0500000 ============================================= 22222222/00000222222/0 0.7899849 222222222/000022222/00 -0.4058549 2222222/200000222222/0 -0.2305262 2222222220/00022222/00 -0.2246652 222222222/0000222220/0 0.1129073 22222222/20000222220/0 -0.0923837 22222222/0000022222/20 0.0789703 222222220/0000222222/0 -0.0714274 2222222/\/0000222222/0 -0.0612826 2222222220/000222220/0 -0.0582927 22222222/2000022222/00 -0.0561101 22222220/20000222222/0 -0.0538244 22222222//\00022222/00 0.0525768 RESULTS FOR STATE 2.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00401485 -0.00949958 0.91857961 Singles 0.08913808 -0.21044071 -0.45749755 Pairs 0.15742049 -0.64411936 -1.40031380 Total 1.25057342 -0.86405964 -0.93923174 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.60783336 Nuclear energy 206.52197735 Kinetic energy 247.43231543 One electron energy -741.09018947 Two electron energy 287.02114701 Virial quotient -1.00046376 Correlation energy -0.93923174 !RSPT2 STATE 2.3 Energy -247.547065105789 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 -1.48840455 Dipole moment /Debye 0.00000000 0.00000000 -3.78289923 !RSPT expec <2.3|H|2.3> -247.368503281491 Correlation energy -0.95127358 !RSPT3 STATE 2.3 Energy -247.559106940881 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3742.99 500 700 610 900 950 970 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 20.60 500 610 700 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 * 122598.67 46710.95 44291.48 31518.94 17.41 59.75 0.01 REAL TIME * 122876.42 SEC DISK USED * 16.25 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: 1492 conf 2528 CSFs N elec internal: 587400 conf 2624490 CSFs N-1 el internal: 405372 conf 2751540 CSFs N-2 el internal: 134415 conf 1266231 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 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 10 ( 0 7 0 3 ) Number of external orbitals: 363 ( 130 66 112 55 ) 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 -246.86262441 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-04 Number of N-2 electron functions: 484 Number of N-1 electron functions: 2751540 Number of internal configurations: 1230006 Number of singly external configurations: 175098074 Number of doubly external configurations: 7987147 Total number of contracted configurations: 184315227 Total number of uncontracted configurations:22951653352 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.90D-02 FXMAX= 0.84D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35630405 Zeroth-order valence energy: -13.30233594 Zeroth-order total energy: -115.13666264 First-order energy: -131.72596178 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 45.12 seconds. Energy denominators for pairs finished in 0 passes. Storage:10135702 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 1.07100375 -0.02130112 -246.88392553 -0.02130112 -0.82975645 0.71D-01 0.15D+00 543.74 2 1 1 1.22572455 -0.89754313 -247.76016754 -0.87624201 0.00291819 0.18D-03 0.38D-03 1059.04 3 1 1 1.22447488 -0.89880517 -247.76142959 -0.00126204 -0.00121632 0.95D-05 0.26D-05 1572.85 4 1 1 1.22464050 -0.89888550 -247.76150991 -0.00008033 0.00005571 0.88D-07 0.24D-06 2085.46 5 1 1 1.22464344 -0.89888722 -247.76151163 -0.00000172 -0.00002445 0.98D-08 0.28D-08 2598.21 6 1 1 1.22464656 -0.89888820 -247.76151261 -0.00000098 0.00000124 0.14D-09 0.33D-09 3110.18 7 1 1 1.22464686 -0.89888828 -247.76151269 -0.00000008 -0.00000068 0.18D-10 0.63D-11 3622.17 Energies without level shift correction: 7 1 1 1.22464686 -0.83149422 -247.69411863 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00871969 0.00338969 Space S -0.18876317 0.06913696 Space P -0.63401136 0.15212022 ===================================== Analysis of CPU times by interactions ===================================== I S P I 12.8% S 9.6% 6.1% P 0.0% 69.0% 0.0% Initialization: 1.4% Other: 1.0% Total CPU: 3622.2 seconds ===================================== gnormi= 1.00338969 gnorms= 0.06913696 gnormp= 0.15212022 gnorm= 1.22464686 ecorri= -0.00871969 ecorrs= -0.18876317 ecorrp= -0.63401136 ecorr= -0.89888828 Reference coefficients greater than 0.0500000 ============================================= 2222222220000022222200 0.9397272 2222222220000022222020 -0.1403257 22222222//000022222\\0 0.1349537 2222222202000022222200 -0.1260827 2222222/20/00022222\\0 0.0958918 2222222/\/\00022222200 0.0920074 22222222/\000022222/\0 -0.0717215 2222222222000022222000 -0.0541996 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 0.00338969 -0.00871969 0.88003544 Singles 0.06913696 -0.18876318 -0.40812552 Pairs 0.15212022 -0.63401138 -1.37079820 Total 1.22464686 -0.83149425 -0.89888828 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.86262441 Nuclear energy 206.52197735 Kinetic energy 247.15514503 One electron energy -741.57982094 Two electron energy 287.29633090 Virial quotient -1.00245339 Correlation energy -0.89888828 !RSPT2 STATE 1.1 Energy -247.761512689678 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.91336378 Dipole moment /Debye 0.00000000 0.00000000 -2.32138713 !RSPT expec <1.1|H|1.1> -247.621878029015 Correlation energy -0.92981765 !RSPT3 STATE 1.1 Energy -247.792442059472 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3742.99 500 700 610 900 950 970 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 20.60 500 610 700 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 * 153608.46 31009.78 46710.95 44291.48 31518.94 17.41 59.75 0.01 REAL TIME * 153940.19 SEC DISK USED * 16.25 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 3 Triplet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 1358 conf 3486 CSFs N elec internal: 557334 conf 4610898 CSFs N-1 el internal: 374718 conf 4990140 CSFs N-2 el internal: 123963 conf 2491287 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 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 10 ( 0 7 0 3 ) Number of external orbitals: 363 ( 130 66 112 55 ) 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: 16 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -246.68528272 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.41D-04 Number of N-2 electron functions: 484 Number of N-1 electron functions: 4990140 Number of internal configurations: 2167282 Number of singly external configurations: 317236578 Number of doubly external configurations: 7987147 Total number of contracted configurations: 327391007 Total number of uncontracted configurations:45148729066 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.15D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35630405 Zeroth-order valence energy: -13.19034795 Zeroth-order total energy: -115.02467465 First-order energy: -131.66060807 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 75.84 seconds. Energy denominators for pairs finished in 0 passes. Storage:10890631 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 1.07153526 -0.02146058 -246.70674330 -0.02146058 -0.82798308 0.72D-01 0.15D+00 1041.55 2 1 1 1.22609215 -0.89596922 -247.58125194 -0.87450864 0.00286231 0.21D-03 0.46D-03 1760.09 3 1 1 1.22540513 -0.89765605 -247.58293877 -0.00168683 -0.00140464 0.13D-04 0.34D-05 2477.69 4 1 1 1.22560663 -0.89775645 -247.58303917 -0.00010040 0.00007026 0.13D-06 0.39D-06 3192.54 5 1 1 1.22561347 -0.89775975 -247.58304247 -0.00000330 -0.00003263 0.19D-07 0.46D-08 3907.17 6 1 1 1.22561724 -0.89776094 -247.58304366 -0.00000119 0.00000190 0.26D-09 0.76D-09 4619.96 7 1 1 1.22561778 -0.89776110 -247.58304382 -0.00000016 -0.00000104 0.49D-10 0.13D-10 5332.41 8 1 1 1.22561790 -0.89776113 -247.58304385 -0.00000004 0.00000006 0.99D-12 0.25D-11 6045.08 Energies without level shift correction: 8 1 1 1.22561790 -0.83007576 -247.51535848 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00848503 0.00330389 Space S -0.18685693 0.06971703 Space P -0.63473381 0.15259698 ===================================== Analysis of CPU times by interactions ===================================== I S P I 15.1% S 10.6% 13.2% P 0.0% 58.5% 0.0% Initialization: 1.4% Other: 1.2% Total CPU: 6045.1 seconds ===================================== gnormi= 1.00330389 gnorms= 0.06971703 gnormp= 0.15259698 gnorm= 1.22561790 ecorri= -0.00848503 ecorrs= -0.18685693 ecorrp= -0.63473381 ecorr= -0.89776113 Reference coefficients greater than 0.0500000 ============================================= 222222222/000022222/00 0.8409286 22222222/00000222222/0 0.3878413 2222222/\/0000222222/0 -0.1472004 22222222///00022222\00 0.1109190 22222222//\00022222/00 0.1072338 2222222///0000222222\0 0.1016773 2222222/20000022222/20 -0.0980266 2222222220/000222220/0 -0.0951803 22222222/\/00022222/00 -0.0681869 222222220/000022222/20 -0.0600108 222222222000/022222/00 -0.0589634 222222220/0000222222/0 -0.0557298 2222222/2//000222220\0 0.0546147 222222202/000022222/20 -0.0521046 2222222/200000222222/0 0.0507517 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00330389 -0.00848503 0.87940727 Singles 0.06971703 -0.18685692 -0.40418692 Pairs 0.15259698 -0.63473377 -1.37298148 Total 1.22561790 -0.83007571 -0.89776113 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.68528272 Nuclear energy 206.52197735 Kinetic energy 247.44175043 One electron energy -741.25262154 Two electron energy 287.14760033 Virial quotient -1.00057102 Correlation energy -0.89776113 !RSPT2 STATE 1.3 Energy -247.583043853408 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.81631983 Dipole moment /Debye 0.00000000 0.00000000 -2.07474216 !RSPT expec <1.3|H|1.3> -247.444330470710 Correlation energy -0.93030250 !RSPT3 STATE 1.3 Energy -247.615585223876 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3742.99 500 700 610 900 950 970 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 20.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 197938.91 44330.46 31009.78 46710.95 44291.48 31518.94 17.41 59.75 0.01 REAL TIME * 198373.60 SEC DISK USED * 16.25 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 3 Triplet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 1358 conf 3486 CSFs N elec internal: 557334 conf 4610898 CSFs N-1 el internal: 374718 conf 4990140 CSFs N-2 el internal: 123963 conf 2491287 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 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 10 ( 0 7 0 3 ) Number of external orbitals: 363 ( 130 66 112 55 ) 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: 16 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -246.60783336 1 -246.68528272 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.54D-04 Number of N-2 electron functions: 484 Number of N-1 electron functions: 4990140 Number of internal configurations: 2167282 Number of singly external configurations: 317236578 Number of doubly external configurations: 7987147 Total number of contracted configurations: 327391007 Total number of uncontracted configurations:45148729066 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.20D-01 FXMAX= 0.30D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35630405 Zeroth-order valence energy: -13.17472725 Zeroth-order total energy: -115.00905394 First-order energy: -131.59877942 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 75.71 seconds. Energy denominators for pairs finished in 0 passes. Storage:10890631 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 1.07768516 -0.02330555 -246.63113891 -0.02330555 -0.84516422 0.78D-01 0.16D+00 3467.75 2 1 2 1.23492563 -0.91673718 -247.52457054 -0.89343163 0.00266148 0.22D-03 0.42D-03 4187.75 3 1 2 1.23408783 -0.91827104 -247.52610440 -0.00153386 -0.00127912 0.11D-04 0.32D-05 4905.33 4 1 2 1.23430775 -0.91837095 -247.52620431 -0.00009991 0.00005784 0.11D-06 0.30D-06 5620.86 5 1 2 1.23431059 -0.91837280 -247.52620616 -0.00000185 -0.00002714 0.14D-07 0.40D-08 6335.92 6 1 2 1.23431439 -0.91837399 -247.52620735 -0.00000119 0.00000145 0.22D-09 0.54D-09 7048.08 7 1 2 1.23431470 -0.91837408 -247.52620744 -0.00000009 -0.00000081 0.34D-10 0.11D-10 7760.77 Energies without level shift correction: 7 1 2 1.23431470 -0.84807966 -247.45591302 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00906716 0.00358413 Space S -0.19867268 0.07596044 Space P -0.64033982 0.15477014 ===================================== Analysis of CPU times by interactions ===================================== I S P I 43.0% S 7.2% 8.8% P 0.0% 39.1% 0.0% Initialization: 1.1% Other: 0.8% Total CPU: 7760.8 seconds ===================================== gnormi= 1.00358413 gnorms= 0.07596044 gnormp= 0.15477014 gnorm= 1.23431470 ecorri= -0.00906716 ecorrs= -0.19867268 ecorrp= -0.64033982 ecorr= -0.91837408 Reference coefficients greater than 0.0500000 ============================================= 22222222/00000222222/0 0.7899849 222222222/000022222/00 -0.4058549 2222222/200000222222/0 -0.2305262 2222222220/00022222/00 -0.2246652 222222222/0000222220/0 0.1129073 22222222/20000222220/0 -0.0923837 22222222/0000022222/20 0.0789703 222222220/0000222222/0 -0.0714274 2222222/\/0000222222/0 -0.0612826 2222222220/000222220/0 -0.0582927 22222222/2000022222/00 -0.0561101 22222220/20000222222/0 -0.0538244 22222222//\00022222/00 0.0525768 RESULTS FOR STATE 2.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00358413 -0.00906717 0.89873669 Singles 0.07596044 -0.19867269 -0.43027995 Pairs 0.15477014 -0.64033985 -1.38683081 Total 1.23431470 -0.84807970 -0.91837408 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.60783336 Nuclear energy 206.52197735 Kinetic energy 247.43514050 One electron energy -741.13777306 Two electron energy 287.08958827 Virial quotient -1.00036804 Correlation energy -0.91837408 !RSPT2 STATE 2.3 Energy -247.526207436096 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 -1.49288561 Dipole moment /Debye 0.00000000 0.00000000 -3.79428821 !RSPT expec <2.3|H|2.3> -247.376089384883 Correlation energy -0.94826982 !RSPT3 STATE 2.3 Energy -247.556103182001 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3742.99 500 700 610 900 950 970 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 20.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 243997.00 46058.09 44330.46 31009.78 46710.95 44291.48 31518.94 17.41 59.75 0.01 REAL TIME * 244523.88 SEC DISK USED * 16.25 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -247.556103182001 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -247.55610318 -247.61558522 -247.79244206 -247.55910694 -247.61798428 -247.79233425 -246.60783336 ********************************************************************************************************************************** Molpro calculation terminated