Working directory : /state/partition2/1196942/molpro.ALaUi9f58P/ Global scratch directory : /state/partition2/1196942/molpro.ALaUi9f58P/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1196942/molpro.ALaUi9f58P/ id : irsamc Nodes nprocs compute-14-4.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 ***,triazine, CASPT3(6,9)/aug-cc-pVTZ 1A1' and triplet 1A2'(pi,pi*) calculation addi memory,2000,m file,2,triaz_sa2cas9_avtz_3a2p.wfu GEOMTYP=xyz BOHR GEOMETRY={ 9 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 -2.11414732 -1.22060353 C 0.00000000 0.00000000 2.44120705 C 0.00000000 2.11414732 -1.22060353 N 0.00000000 -2.24624733 1.29687150 N 0.00000000 2.24624733 1.29687150 N 0.00000000 0.00000000 -2.59374300 H 0.00000000 3.88296710 -2.24183210 H 0.00000000 -3.88296710 -2.24183210 H 0.00000000 0.00000000 4.48366420} BASIS=AVTZ INT {MULTI occ,11,6,7,3 closed,11,0,7,0 wf,42,1,0 wf,42,3,2 state,2 weight,0,1 canonical print,orbitals,civector} {RS3,shift=0.3,maxiti=200 wf,42,1,0} {RS3,shift=0.3,maxiti=200 wf,42,3,2 state,1,2} {RS3,shift=0.3,ipea=0.25,maxiti=200 wf,42,1,0} {RS3,shift=0.3,ipea=0.25,maxiti=200 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 * triazine, CASPT3(6,9)/aug-cc-pVTZ 1A1' and triplet 1A2'(pi,pi*) calcul 64 bit serial version DATE: 29-Jan-22 TIME: 22:43:43 ********************************************************************************************************************************** SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1 ********************************************************************************************************************************** Memory per process: 2000 MW Total memory per node: 2000 MW GA preallocation disabled GA check disabled Variable memory set to 2000.0 MW Permanent file 2 triaz_sa2cas9_avtz_3a2p.wfu assigned. Implementation=df Size= 20.24 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) = 0.00000216 -0.10428839 -0.00013094 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.00000000 _HOMO = 1.40000000 _EHOMO = -0.43544141 _LUMO = 2.40000000 _ELUMO = 0.09798034 _ENERGY(1:3) = -278.87689610 -278.66917488 -278.59405952 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 212.10772655 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 02-Dec-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/TRIAZINE/molpro.xml _PGROUP = C2v _TIME = 10:04:00 _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) = 0.00002506 0.00002506 0.00002506 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = -0.00000006 -0.00000006 -0.00000006 _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 -0.05448001 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.24 500 610 700 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 * 0.19 SEC DISK USED * 31.73 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 -2.114147320 -1.220603530 2 C 6.00 0.000000000 2.114147320 -1.220603530 3 C 6.00 0.000000000 0.000000000 2.441207050 4 N 7.00 0.000000000 -2.246247330 1.296871500 5 N 7.00 0.000000000 2.246247330 1.296871500 6 N 7.00 0.000000000 0.000000000 -2.593743000 7 H 1.00 0.000000000 3.882967100 -2.241832100 8 H 1.00 0.000000000 -3.882967100 -2.241832100 9 H 1.00 0.000000000 0.000000000 4.483664200 Bond lengths in Bohr (Angstrom) 1-4 2.520938504 1-6 2.520938495 1-8 2.042457149 2-5 2.520938504 2-6 2.520938495 ( 1.334023206) ( 1.334023202) ( 1.080821778) ( 1.334023206) ( 1.334023202) 2-7 2.042457149 3-4 2.520938500 3-5 2.520938500 3-9 2.042457150 ( 1.080821778) ( 1.334023204) ( 1.334023204) ( 1.080821778) Bond angles 1-4-3 113.99252215 1-6-2 113.99252237 2-5-3 113.99252215 4-1-6 126.00747776 4-1-8 116.99626091 4-3-5 126.00747781 4-3-9 116.99626109 5-2-6 126.00747776 5-2-7 116.99626091 5-3-9 116.99626109 6-1-8 116.99626133 6-2-7 116.99626133 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 483 NUMBER OF SYMMETRY AOS: 423 NUMBER OF CONTRACTIONS: 345 ( 125A1 + 66B1 + 103B2 + 51A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 27 ( 12A1 + 4B1 + 9B2 + 2A2 ) NUCLEAR REPULSION ENERGY 212.10772655 Eigenvalues of metric 1 0.188E-04 0.314E-04 0.422E-04 0.502E-04 0.112E-03 0.152E-03 0.254E-03 0.346E-03 2 0.139E-02 0.207E-02 0.300E-02 0.321E-02 0.551E-02 0.648E-02 0.996E-02 0.127E-01 3 0.188E-04 0.314E-04 0.422E-04 0.431E-04 0.152E-03 0.228E-03 0.254E-03 0.346E-03 4 0.139E-02 0.300E-02 0.321E-02 0.412E-02 0.648E-02 0.122E-01 0.127E-01 0.139E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2545.156 MB (compressed) written to integral file ( 59.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 454419712. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999465 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 532910591. AND WROTE 446884097. INTEGRALS IN 1284 RECORDS. CPU TIME: 8.70 SEC, REAL TIME: 11.75 SEC SORT2 READ 446884097. AND WROTE 454419712. INTEGRALS IN 9709 RECORDS. CPU TIME: 5.48 SEC, REAL TIME: 7.15 SEC FILE SIZES: FILE 1: 2577.9 MBYTE, FILE 4: 5385.5 MBYTE, TOTAL: 7963.4 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2190.55 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 38.79 38.66 0.01 REAL TIME * 46.09 SEC DISK USED * 7.44 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: 9 ( 0 6 0 3 ) Number of external orbitals: 318 ( 114 60 96 48 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 1292 (3560 determinants, 7056 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=3 Number of states: 2 Number of CSFs: 1710 (2268 determinants, 4536 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 Weight factors for state symmetry 2: 0.00000 0.50000 Number of orbital rotations: 2430 ( 0 closed/active, 1926 closed/virtual, 0 active/active, 504 active/virtual ) Total number of variables: 10526 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 59 120 0 -278.73547781 -278.73547781 -0.00000000 0.00002099 0.00000079 0.00000092 0.43E-04 7.88 CONVERGENCE REACHED! Final gradient: 0.00000003 ( 0.35E-07) Final energy: -278.73547781 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s -0.52103 6 1 s 0.85211 2.1 2.00000 0.00000 4 1 s 0.85234 6 1 s 0.52121 3.1 2.00000 0.00000 1 1 s -0.72121 3 1 s 0.69383 4.1 2.00000 0.00000 1 1 s 0.69379 3 1 s 0.72119 5.1 2.00000 0.00000 1 2 s 0.47540 3 2 s 0.33615 4 2 s 0.54299 6 2 s 0.38397 6.1 2.00000 0.00000 1 2 s 0.27334 3 2 s -0.38657 4 2 s -0.44555 6 2 s 0.63009 7.1 2.00000 0.00000 1 2 s -0.38938 1 1 pz -0.29510 3 2 s 0.55066 4 1 pz 0.40584 6 2 s 0.27418 9 1 s 0.30650 8.1 2.00000 0.00000 1 1 pz 0.25573 1 1 py 0.44293 3 1 pz -0.36164 7 1 s -0.55895 7 3 s 0.27586 9 1 s -0.39523 9.1 2.00000 0.00000 1 1 pz 0.31069 1 1 py 0.28254 3 1 pz 0.56575 4 1 py -0.35221 6 1 pz 0.27477 7 1 s -0.38868 9 1 s 0.54970 9 3 s -0.34603 10.1 2.00000 0.00000 1 2 s 0.35197 4 2 s -0.50247 4 1 py 0.42415 6 2 s -0.35530 6 1 pz 0.34633 7 1 s 0.32362 11.1 2.00000 0.00000 1 1 pz 0.37103 4 1 pz -0.49774 6 1 pz -0.64481 1.2 1.00000 0.00000 1 1 px 0.44561 3 1 px 0.31514 4 1 px 0.47728 6 1 px 0.33742 2.2 1.00000 0.00000 1 1 px 0.29187 3 1 px -0.41269 4 1 px -0.40787 6 1 px 0.57690 3.2 1.00000 0.00000 1 1 px -0.46552 3 1 px 0.65844 4 1 px -0.33089 6 1 px 0.46785 4.2 1.00000 0.00000 1 1 px -0.57682 3 1 px -0.40781 4 1 px 0.92249 6 1 px 0.65237 5.2 1.00000 0.00000 4 1 px 0.70150 4 3 px -0.49884 6 1 px -0.99184 6 3 px 0.70514 6 4 px 0.27862 6.2 1.00000 0.00000 1 1 px -0.91764 1 3 px 0.29265 3 1 px -0.64885 4 1 px -0.31747 4 3 px 0.53696 6 3 px 0.37998 1.3 2.00000 0.00000 4 1 s 0.99878 2.3 2.00000 0.00000 1 1 s 1.00078 3.3 2.00000 0.00000 1 2 s 0.47345 3 1 py -0.26103 4 2 s 0.77170 4.3 2.00000 0.00000 1 2 s -0.67441 3 1 py -0.30615 4 2 s 0.33581 6 1 py 0.38333 7 1 s 0.37539 5.3 2.00000 0.00000 1 1 py 0.29688 1 1 pz -0.51419 3 1 py -0.41984 4 1 py 0.29094 4 1 pz 0.50392 6 1 py -0.41144 6.3 2.00000 0.00000 1 1 py 0.63696 1 1 pz 0.28255 4 1 pz -0.35221 6 1 py -0.30038 7 1 s 0.67323 7 3 s -0.42379 7.3 2.00000 0.00000 3 1 py -0.31659 4 2 s -0.27579 4 1 py 0.77385 6 1 py 0.25432 7 1 s -0.30425 1.4 1.00000 0.00000 1 1 px 0.50548 4 1 px 0.70652 2.4 1.00000 0.00000 1 1 px 0.80638 4 1 px -0.57304 3.4 1.00000 0.00000 3 2 d2- 0.25193 4 1 px 1.21485 4 3 px -0.86375 4 4 px -0.34130 CI Coefficients of symmetry 1 ============================= 220000 200 0.93958258 220000 020 -0.12494348 202000 200 -0.12494079 2aa000 bb0 0.08313740 2bb000 aa0 0.08313740 2ab000 ab0 -0.07839783 2ba000 ba0 -0.07839783 b20b00 aa0 0.05730402 a20a00 bb0 0.05730402 abba00 200 -0.05730177 baab00 200 -0.05730177 Energy: -278.87689611 CI Coefficients of symmetry 3 ============================= 2a0000 2a0 0.64399656 0.68424742 22a000 a00 0.64399687 -0.68424705 aba000 2a0 -0.16534245 0.00000911 2aba00 a00 -0.13322289 -0.00000698 2aaa00 b00 0.11060474 -0.01998889 a20000 a20 -0.10946854 0.00004880 aaa000 2b0 0.10930295 0.00005053 220a00 0a0 -0.10617577 -0.01998875 baa000 2a0 0.09444265 -0.00000698 22a000 0a0 0.03368201 0.06712544 20a000 2a0 -0.03366495 0.06711590 2aab00 a00 0.06480613 0.00000313 20a000 a20 -0.04376002 0.05539558 2a2000 0a0 -0.04376047 -0.05539536 2a0200 a00 0.00001289 -0.05390800 Energy: -278.66917465 -278.59405951 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -278.876896105213 Nuclear energy 212.10772655 Kinetic energy 278.54576984 One electron energy -797.60873421 Two electron energy 306.62411155 Virial ratio 2.00118877 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000007 Dipole moment /Debye 0.00000000 0.00000000 0.00000018 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -278.669174651645 Nuclear energy 212.10772655 Kinetic energy 278.95416512 One electron energy -797.25645976 Two electron energy 306.47955855 Virial ratio 1.99897836 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.10428864 Dipole moment /Debye 0.00000000 0.00000000 -0.26505791 Results for state 2.3 ===================== !MCSCF STATE 2.3 Energy -278.594059512571 Nuclear energy 212.10772655 Kinetic energy 278.68852470 One electron energy -796.98059282 Two electron energy 306.27880676 Virial ratio 1.99966104 !MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 -0.00000382 Dipole moment /Debye 0.00000000 0.00000000 -0.00000972 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> 0.000000071334 au = 0.000000181301 Debye !MCSCF expec <1.3|DMZ|1.3> -0.104288636417 au = -0.265057912545 Debye !MCSCF expec <2.3|DMZ|2.3> -0.000003824146 au = -0.000009719373 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.59229 4 1 s -0.57498 6 1 s 0.81667 2.1 2.00000 -15.59225 4 1 s 0.81691 6 1 s 0.57515 3.1 2.00000 -11.33033 1 1 s -0.58188 3 1 s 0.81423 4.1 2.00000 -11.33032 1 1 s 0.81419 3 1 s 0.58185 5.1 2.00000 -1.36724 1 2 s 0.47540 3 2 s 0.33616 4 2 s 0.54300 6 2 s 0.38396 6.1 2.00000 -1.21912 1 2 s 0.27335 3 2 s -0.38657 4 2 s -0.44554 6 2 s 0.63009 7.1 2.00000 -0.93367 1 2 s -0.38937 1 1 pz -0.29510 3 2 s 0.55066 4 1 pz 0.40584 6 2 s 0.27418 9 1 s 0.30651 8.1 2.00000 -0.76074 1 1 pz 0.25572 1 1 py 0.44293 3 1 pz -0.36165 7 1 s -0.55895 7 3 s 0.27586 9 1 s -0.39523 9.1 2.00000 -0.61439 1 1 pz 0.31070 1 1 py 0.28255 3 1 pz 0.56575 4 1 py -0.35221 6 1 pz 0.27477 7 1 s -0.38869 9 1 s 0.54969 9 3 s -0.34602 10.1 2.00000 -0.58257 1 2 s 0.35197 4 2 s -0.50247 4 1 py 0.42415 6 2 s -0.35530 6 1 pz 0.34632 7 1 s 0.32362 11.1 2.00000 -0.44662 1 1 pz 0.37103 4 1 pz -0.49773 6 1 pz -0.64482 1.2 1.96514 -0.59660 1 1 px 0.44100 3 1 px 0.31184 4 1 px 0.47925 6 1 px 0.33888 2.2 1.68558 -0.40322 1 1 px 0.29678 3 1 px -0.41971 4 1 px -0.39564 6 1 px 0.55951 3.2 0.30310 0.06000 1 1 px -0.46272 3 1 px 0.65438 4 1 px -0.31144 6 1 px 0.44044 4.2 0.03718 0.36989 1 1 px -0.72428 3 1 px -0.51215 4 1 px 0.85434 6 1 px 0.60411 5.2 0.00670 0.53895 1 1 px -0.80885 1 3 px 0.29125 3 1 px -0.57194 4 1 px -0.46919 4 3 px 0.56575 6 1 px -0.33176 6 3 px 0.40004 6.2 0.00680 0.79447 4 1 px 0.71713 4 3 px -0.49707 6 1 px -1.01417 6 3 px 0.70297 6 4 px 0.27495 1.3 2.00000 -15.59229 4 1 s 0.99878 2.3 2.00000 -11.33033 1 1 s 1.00078 3.3 2.00000 -1.21912 1 2 s 0.47345 3 1 py -0.26103 4 2 s 0.77170 4.3 2.00000 -0.93367 1 2 s -0.67442 3 1 py -0.30615 4 2 s 0.33580 6 1 py 0.38332 7 1 s 0.37539 5.3 2.00000 -0.74916 1 1 py 0.29687 1 1 pz -0.51420 3 1 py -0.41984 4 1 py 0.29094 4 1 pz 0.50392 6 1 py -0.41145 6.3 2.00000 -0.61439 1 1 py 0.63696 1 1 pz 0.28255 4 1 pz -0.35221 6 1 py -0.30039 7 1 s 0.67323 7 3 s -0.42379 7.3 2.00000 -0.44662 3 1 py -0.31659 4 2 s -0.27579 4 1 py 0.77385 6 1 py 0.25433 7 1 s -0.30425 1.4 1.68558 -0.40322 1 1 px 0.51404 4 1 px 0.68526 2.4 0.30310 0.06000 1 1 px 0.80145 4 1 px -0.53943 3.4 0.00680 0.79447 4 1 px 1.24211 4 3 px -0.86095 4 4 px -0.33674 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 ============================= 220000 200 0.94113236 202000 200 -0.12422618 220000 020 -0.12422617 2bb000 aa0 0.08211591 2aa000 bb0 0.08211591 2ab000 ab0 -0.07698423 2ba000 ba0 -0.07698423 abba00 200 -0.05841427 baab00 200 -0.05841427 a20a00 bb0 0.05841426 b20b00 aa0 0.05841426 Energy: -278.87689611 CI Coefficients of symmetry 3 ============================= 22a000 a00 0.64334738 -0.68331176 2a0000 2a0 0.64334744 0.68331175 aba000 2a0 -0.16423962 0.00000019 2aba00 a00 -0.13791002 -0.00000016 2aaa00 b00 0.11221471 -0.01818889 a20000 a20 -0.10829755 -0.00056349 aaa000 2b0 0.10826363 -0.00056354 220a00 0a0 -0.10769782 -0.01818884 baa000 2a0 0.09350316 -0.00000003 20a000 2a0 -0.02661024 0.07285415 22a000 0a0 0.02661013 0.07285340 2aab00 a00 0.06737211 0.00000002 20a000 a20 -0.04369262 0.05676545 2a2000 0a0 -0.04369263 -0.05676543 2a2000 a00 0.03311507 0.05158048 2a0000 a20 -0.03311498 0.05157983 2a0ab0 a00 0.00000000 0.05137723 Energy: -278.66917465 -278.59405951 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 51.52 12.73 38.66 0.01 REAL TIME * 59.85 SEC DISK USED * 7.44 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: 808 conf 1292 CSFs N elec internal: 255948 conf 986832 CSFs N-1 el internal: 199242 conf 1193346 CSFs N-2 el internal: 74022 conf 634974 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: 9 ( 0 6 0 3 ) Number of external orbitals: 318 ( 114 60 96 48 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 4.08 sec, npass= 1 Memory used: 7.34 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.87689611 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.32D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1193346 Number of internal configurations: 457592 Number of singly external configurations: 68067612 Number of doubly external configurations: 5592321 Total number of contracted configurations: 74117525 Total number of uncontracted configurations: 8759895338 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.89D-02 FXMAX= 0.24D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79958531 Zeroth-order valence energy: -22.42503464 Zeroth-order total energy: -146.11689340 First-order energy: -132.76000270 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 17.93 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4753693 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 1.07699728 -0.02309919 -278.89999529 -0.02309919 -0.89241330 0.77D-01 0.16D+00 183.98 2 1 1 1.23306586 -0.96157046 -279.83846657 -0.93847128 0.00254034 0.16D-03 0.40D-03 364.53 3 1 1 1.23204135 -0.96299689 -279.83989300 -0.00142643 -0.00137462 0.11D-04 0.27D-05 546.65 4 1 1 1.23216934 -0.96307174 -279.83996784 -0.00007484 0.00006326 0.11D-06 0.31D-06 706.10 5 1 1 1.23217660 -0.96307504 -279.83997114 -0.00000330 -0.00003028 0.14D-07 0.39D-08 865.93 6 1 1 1.23217947 -0.96307595 -279.83997205 -0.00000091 0.00000173 0.22D-09 0.50D-09 1031.78 7 1 1 1.23217990 -0.96307607 -279.83997218 -0.00000013 -0.00000093 0.28D-10 0.11D-10 1202.26 Energies without level shift correction: 7 1 1 1.23217990 -0.89342210 -279.77031821 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00777445 0.00336948 Space S -0.20674864 0.07537858 Space P -0.67889902 0.15343184 ===================================== Analysis of CPU times by interactions ===================================== I S P I 12.3% S 9.9% 5.9% P 0.0% 68.4% 0.1% Initialization: 2.2% Other: 1.2% Total CPU: 1202.3 seconds ===================================== gnormi= 1.00336948 gnorms= 0.07537858 gnormp= 0.15343184 gnorm= 1.23217990 ecorri= -0.00777445 ecorrs= -0.20674864 ecorrp= -0.67889902 ecorr= -0.96307607 Reference coefficients greater than 0.0500000 ============================================= 222222222000022222200 0.9411324 22222222//00022222\\0 0.1422290 222222222000022222020 -0.1242263 222222220200022222200 -0.1242258 2222222/20/0022222\\0 0.1011766 2222222/\/\0022222200 0.1006400 22222222/\00022222/\0 -0.0718525 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 0.00336948 -0.00777445 0.94631499 Singles 0.07537858 -0.20674865 -0.44573482 Pairs 0.15343184 -0.67889906 -1.46365625 Total 1.23217990 -0.89342215 -0.96307607 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.87689611 Nuclear energy 212.10772655 Kinetic energy 279.11085427 One electron energy -797.09425616 Two electron energy 305.14655743 Virial quotient -1.00261229 Correlation energy -0.96307607 !RSPT2 STATE 1.1 Energy -279.839972177185 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000031 Dipole moment /Debye 0.00000000 0.00000000 0.00000080 !RSPT expec <1.1|H|1.1> -279.671984689162 Correlation energy -0.97969228 !RSPT3 STATE 1.1 Energy -279.856588384259 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 8686.75 8635.22 12.73 38.66 0.01 REAL TIME * 8725.43 SEC DISK USED * 7.44 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: 746 conf 1710 CSFs N elec internal: 247512 conf 1714410 CSFs N-1 el internal: 189414 conf 2176650 CSFs N-2 el internal: 69186 conf 1229874 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: 9 ( 0 6 0 3 ) Number of external orbitals: 318 ( 114 60 96 48 ) 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -278.59405951 1 -278.66917465 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-03 Number of N-2 electron functions: 441 Number of N-1 electron functions: 2176650 Number of internal configurations: 798480 Number of singly external configurations: 123887772 Number of doubly external configurations: 5592321 Total number of contracted configurations: 130278573 Total number of uncontracted configurations:16963203246 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.89D-02 FXMAX= 0.24D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79958531 Zeroth-order valence energy: -22.10578632 Zeroth-order total energy: -145.79764508 First-order energy: -132.79641443 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 25.41 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5825914 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 1.10322466 -0.03096740 -278.62502691 -0.03096740 -0.93747177 0.10D+00 0.16D+00 784.04 2 1 2 1.26444218 -1.01904669 -279.61310621 -0.98807930 0.00181107 0.18D-03 0.48D-03 983.61 3 1 2 1.26451352 -1.02101411 -279.61507363 -0.00196742 -0.00156572 0.15D-04 0.33D-05 1182.23 4 1 2 1.26465781 -1.02110090 -279.61516041 -0.00008679 0.00006633 0.15D-06 0.46D-06 1380.06 5 1 2 1.26466860 -1.02110562 -279.61516513 -0.00000472 -0.00003674 0.25D-07 0.59D-08 1577.22 6 1 2 1.26467226 -1.02110678 -279.61516629 -0.00000117 0.00000200 0.39D-09 0.12D-08 1773.85 7 1 2 1.26467292 -1.02110698 -279.61516649 -0.00000020 -0.00000126 0.86D-10 0.22D-10 1970.33 8 1 2 1.26467306 -1.02110702 -279.61516654 -0.00000005 0.00000007 0.19D-11 0.52D-11 2166.57 Energies without level shift correction: 8 1 2 1.26467306 -0.94170511 -279.53576462 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00866833 0.00406294 Space S -0.24419352 0.10230172 Space P -0.68884325 0.15830841 ===================================== Analysis of CPU times by interactions ===================================== I S P I 34.2% S 9.6% 10.9% P 0.0% 42.7% 0.1% Initialization: 1.3% Other: 1.2% Total CPU: 2166.6 seconds ===================================== gnormi= 1.00406294 gnorms= 0.10230172 gnormp= 0.15830841 gnorm= 1.26467306 ecorri= -0.00866833 ecorrs= -0.24419352 ecorrp= -0.68884325 ecorr= -1.02110702 Reference coefficients greater than 0.0500000 ============================================= 22222222/0000222222/0 0.6833121 222222222/00022222/00 -0.6833114 222222220/000222222/0 0.0728694 222222222/000222220/0 0.0728378 22222222/0/\022222/00 0.0591097 222222220/00022222/20 0.0567664 22222222/2000222220/0 -0.0567646 22222222/200022222/00 0.0515940 22222222/000022222/20 0.0515661 2222222/2//0022222\00 0.0508447 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 0.00406294 -0.00866833 1.00230851 Singles 0.10230172 -0.24419351 -0.52956645 Pairs 0.15830841 -0.68884319 -1.49384908 Total 1.26467306 -0.94170503 -1.02110702 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.59405951 Nuclear energy 212.10772655 Kinetic energy 279.30187716 One electron energy -796.51308733 Two electron energy 304.79019424 Virial quotient -1.00112169 Correlation energy -1.02110702 !RSPT2 STATE 2.3 Energy -279.615166536333 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 -0.00006340 Dipole moment /Debye 0.00000000 0.00000000 -0.00016115 !RSPT expec <2.3|H|2.3> -279.398227459442 Correlation energy -1.01700953 !RSPT3 STATE 2.3 Energy -279.611069046269 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 21696.21 13009.46 8635.22 12.73 38.66 0.01 REAL TIME * 21787.49 SEC DISK USED * 7.44 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: 808 conf 1292 CSFs N elec internal: 255948 conf 986832 CSFs N-1 el internal: 199242 conf 1193346 CSFs N-2 el internal: 74022 conf 634974 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: 9 ( 0 6 0 3 ) Number of external orbitals: 318 ( 114 60 96 48 ) 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 -278.87689611 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.32D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1193346 Number of internal configurations: 457592 Number of singly external configurations: 68067612 Number of doubly external configurations: 5592321 Total number of contracted configurations: 74117525 Total number of uncontracted configurations: 8759895338 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.89D-02 FXMAX= 0.24D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79958531 Zeroth-order valence energy: -15.03630543 Zeroth-order total energy: -138.72816419 First-order energy: -140.14873191 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 17.13 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4753693 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 1.07356824 -0.02207047 -278.89896658 -0.02207047 -0.88776873 0.74D-01 0.15D+00 170.80 2 1 1 1.22900093 -0.95571832 -279.83261443 -0.93364785 0.00250119 0.15D-03 0.38D-03 311.45 3 1 1 1.22795868 -0.95708174 -279.83397785 -0.00136342 -0.00132499 0.10D-04 0.25D-05 451.83 4 1 1 1.22808397 -0.95715370 -279.83404981 -0.00007196 0.00006088 0.96D-07 0.28D-06 592.26 5 1 1 1.22808946 -0.95715638 -279.83405248 -0.00000267 -0.00002843 0.12D-07 0.34D-08 732.36 6 1 1 1.22809219 -0.95715724 -279.83405334 -0.00000086 0.00000162 0.18D-09 0.41D-09 872.09 7 1 1 1.22809254 -0.95715734 -279.83405344 -0.00000010 -0.00000085 0.21D-10 0.86D-11 1012.03 Energies without level shift correction: 7 1 1 1.22809254 -0.88872958 -279.76562568 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00761635 0.00320188 Space S -0.20311704 0.07201838 Space P -0.67799619 0.15287228 ===================================== Analysis of CPU times by interactions ===================================== I S P I 13.9% S 11.4% 6.8% P 0.0% 64.3% 0.1% Initialization: 2.0% Other: 1.4% Total CPU: 1012.0 seconds ===================================== gnormi= 1.00320188 gnorms= 0.07201838 gnormp= 0.15287228 gnorm= 1.22809254 ecorri= -0.00761635 ecorrs= -0.20311704 ecorrp= -0.67799619 ecorr= -0.95715734 Reference coefficients greater than 0.0500000 ============================================= 222222222000022222200 0.9411324 22222222//00022222\\0 0.1422290 222222222000022222020 -0.1242263 222222220200022222200 -0.1242258 2222222/20/0022222\\0 0.1011766 2222222/\/\0022222200 0.1006400 22222222/\00022222/\0 -0.0718525 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 0.00320188 -0.00761635 0.94075184 Singles 0.07201838 -0.20311705 -0.43751209 Pairs 0.15287228 -0.67799622 -1.46039709 Total 1.22809254 -0.88872962 -0.95715734 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.87689611 Nuclear energy 212.10772655 Kinetic energy 279.10972531 One electron energy -797.10445342 Two electron energy 305.16267342 Virial quotient -1.00259514 Correlation energy -0.95715734 !RSPT2 STATE 1.1 Energy -279.834053443848 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000036 Dipole moment /Debye 0.00000000 0.00000000 0.00000092 !RSPT expec <1.1|H|1.1> -279.674789973697 Correlation energy -0.97988760 !RSPT3 STATE 1.1 Energy -279.856783707032 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 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 * 30010.13 8313.92 13009.46 8635.22 12.73 38.66 0.01 REAL TIME * 30129.73 SEC DISK USED * 7.44 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: 746 conf 1710 CSFs N elec internal: 247512 conf 1714410 CSFs N-1 el internal: 189414 conf 2176650 CSFs N-2 el internal: 69186 conf 1229874 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: 9 ( 0 6 0 3 ) Number of external orbitals: 318 ( 114 60 96 48 ) 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -278.59405951 1 -278.66917465 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-03 Number of N-2 electron functions: 441 Number of N-1 electron functions: 2176650 Number of internal configurations: 798480 Number of singly external configurations: 123887772 Number of doubly external configurations: 5592321 Total number of contracted configurations: 130278573 Total number of uncontracted configurations:16963203246 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.89D-02 FXMAX= 0.24D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79958531 Zeroth-order valence energy: -15.01488246 Zeroth-order total energy: -138.70674122 First-order energy: -139.88731830 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 25.20 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5825914 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 1.08787071 -0.02636121 -278.62042072 -0.02636121 -0.91890155 0.88D-01 0.16D+00 784.19 2 1 2 1.24609096 -0.99483995 -279.58889946 -0.96847874 0.00180567 0.16D-03 0.41D-03 983.76 3 1 2 1.24607111 -0.99659860 -279.59065811 -0.00175864 -0.00140762 0.12D-04 0.26D-05 1182.33 4 1 2 1.24620098 -0.99667426 -279.59073378 -0.00007567 0.00005885 0.10D-06 0.31D-06 1380.11 5 1 2 1.24620713 -0.99667723 -279.59073674 -0.00000296 -0.00003064 0.14D-07 0.36D-08 1578.12 6 1 2 1.24621012 -0.99667817 -279.59073768 -0.00000094 0.00000162 0.20D-09 0.53D-09 1775.55 7 1 2 1.24621049 -0.99667828 -279.59073779 -0.00000011 -0.00000093 0.30D-10 0.90D-11 1973.13 Energies without level shift correction: 7 1 2 1.24621049 -0.92281513 -279.51687464 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00816712 0.00350711 Space S -0.22972181 0.08692501 Space P -0.68492620 0.15577836 ===================================== Analysis of CPU times by interactions ===================================== I S P I 37.5% S 9.2% 10.3% P 0.0% 40.3% 0.1% Initialization: 1.4% Other: 1.2% Total CPU: 1973.1 seconds ===================================== gnormi= 1.00350711 gnorms= 0.08692501 gnormp= 0.15577836 gnorm= 1.24621049 ecorri= -0.00816712 ecorrs= -0.22972181 ecorrp= -0.68492620 ecorr= -0.99667828 Reference coefficients greater than 0.0500000 ============================================= 22222222/0000222222/0 0.6833121 222222222/00022222/00 -0.6833114 222222220/000222222/0 0.0728694 222222222/000222220/0 0.0728378 22222222/0/\022222/00 0.0591097 222222220/00022222/20 0.0567664 22222222/2000222220/0 -0.0567646 22222222/200022222/00 0.0515940 22222222/000022222/20 0.0515661 2222222/2//0022222\00 0.0508447 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 0.00350711 -0.00816712 0.97903667 Singles 0.08692501 -0.22972182 -0.49621801 Pairs 0.15577836 -0.68492623 -1.47949694 Total 1.24621049 -0.92281517 -0.99667828 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.59405951 Nuclear energy 212.10772655 Kinetic energy 279.29642425 One electron energy -796.54505892 Two electron energy 304.84659457 Virial quotient -1.00105377 Correlation energy -0.99667828 !RSPT2 STATE 2.3 Energy -279.590737788276 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 -0.00006458 Dipole moment /Debye 0.00000000 0.00000000 -0.00016413 !RSPT expec <2.3|H|2.3> -279.408090151637 Correlation energy -1.01445363 !RSPT3 STATE 2.3 Energy -279.608513138129 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 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 * 42828.35 12818.22 8313.92 13009.46 8635.22 12.73 38.66 0.01 REAL TIME * 42994.51 SEC DISK USED * 7.44 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -279.608513138129 RS3 RS3 RS3 RS3 MULTI -279.60851314 -279.85678371 -279.61106905 -279.85658838 -278.59405951 ********************************************************************************************************************************** Molpro calculation terminated