Working directory : /state/partition1/1196775/molpro.YOoFglDDgn/ Global scratch directory : /state/partition1/1196775/molpro.YOoFglDDgn/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1196775/molpro.YOoFglDDgn/ 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= 0.01 sec ***,triazine, CASPT3(6,9)/aug-cc-pVTZ 1A1' and 1A2'(pi,pi*) calculation adding 3 3px memory,2000,m file,2,triaz_sa2cas9_avtz_a2p.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,42,3,0 canonical print,orbitals,civector} {RS3,shift=0.3,maxiti=200 wf,42,1,0} {RS3,shift=0.3,maxiti=200 wf,42,3,0} {RS3,shift=0.3,ipea=0.25,maxiti=200 wf,42,1,0} {RS3,shift=0.3,ipea=0.25,maxiti=200 wf,42,3,0} 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 1A2'(pi,pi*) calculation ad 64 bit serial version DATE: 28-Jan-22 TIME: 11:25:33 ********************************************************************************************************************************** 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_a2p.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) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = -0.00000045 0.00000028 _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(1:2) = -278.87758007 -278.67362331 _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(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 0.00000009 0.00000009 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -0.00000006 -0.00000006 _TRDMX = -0.00000000 _TRDMY = -0.00000044 _TRDMZ = -0.00000000 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 * 0.12 0.01 REAL TIME * 0.44 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: 8.54 SEC, REAL TIME: 11.46 SEC SORT2 READ 446884097. AND WROTE 454419712. INTEGRALS IN 9709 RECORDS. CPU TIME: 4.92 SEC, REAL TIME: 6.44 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 * 37.06 36.92 0.01 REAL TIME * 43.97 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=Singlet Space symmetry=3 Number of states: 1 Number of CSFs: 1228 (3496 determinants, 7056 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: 0.50000 Number of orbital rotations: 2430 ( 0 closed/active, 1926 closed/virtual, 0 active/active, 504 active/virtual ) Total number of variables: 9486 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 21 50 0 -278.77560169 -278.77560169 -0.00000000 0.00002119 0.00000000 0.00000001 0.15E-04 6.31 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.90E-08) Final energy: -278.77560169 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s -0.57660 6 1 s 0.81549 2.1 2.00000 0.00000 4 1 s 0.81573 6 1 s 0.57677 3.1 2.00000 0.00000 1 1 s -0.57804 3 1 s 0.81690 4.1 2.00000 0.00000 1 1 s 0.81686 3 1 s 0.57801 5.1 2.00000 0.00000 1 2 s 0.47243 3 2 s 0.33406 4 2 s 0.54494 6 2 s 0.38533 6.1 2.00000 0.00000 1 2 s 0.27096 3 2 s -0.38320 4 2 s -0.44728 6 2 s 0.63255 7.1 2.00000 0.00000 1 2 s -0.38822 1 1 pz -0.29327 3 2 s 0.54902 4 1 pz 0.40859 6 2 s 0.27366 9 1 s 0.30415 8.1 2.00000 0.00000 1 1 pz 0.25320 1 1 py 0.43855 3 1 pz -0.35808 7 1 s -0.55510 7 3 s 0.27257 9 1 s -0.39251 9.1 2.00000 0.00000 1 1 pz 0.30297 1 1 py 0.28236 3 1 pz 0.56005 4 1 py -0.35482 6 1 pz 0.28211 7 1 s -0.38801 9 1 s 0.54872 9 3 s -0.34065 10.1 2.00000 0.00000 1 2 s 0.35345 4 2 s -0.50146 4 1 py 0.42153 6 2 s -0.35459 6 1 pz 0.34418 7 1 s 0.33041 11.1 2.00000 0.00000 1 1 pz 0.37074 4 1 pz -0.50113 6 1 pz -0.64230 9 1 s 0.25445 1.2 1.00000 0.00000 1 1 px 0.45650 3 1 px 0.32279 4 1 px 0.48230 6 1 px 0.34104 2.2 1.00000 0.00000 1 1 px 0.31765 3 1 px -0.44922 4 1 px -0.39789 6 1 px 0.56270 3.2 1.00000 0.00000 1 1 px -0.48057 3 1 px 0.67963 4 1 px -0.38166 6 1 px 0.53975 4.2 1.00000 0.00000 1 1 px -0.70891 3 1 px -0.50127 4 1 px 0.80718 6 1 px 0.57076 5.2 1.00000 0.00000 1 2 d1+ -0.28908 4 1 px 0.69390 4 3 px -0.53014 6 1 px -0.98132 6 3 px 0.74974 6.2 1.00000 0.00000 1 1 px -0.79389 3 1 px -0.56136 4 1 px -0.66220 4 3 px 0.89048 6 1 px -0.46824 6 3 px 0.62966 1.3 2.00000 0.00000 4 1 s 0.99874 2.3 2.00000 0.00000 1 1 s 1.00072 3.3 2.00000 0.00000 1 2 s 0.46932 3 1 py -0.25900 4 2 s 0.77472 4.3 2.00000 0.00000 1 2 s -0.67242 3 1 py -0.30328 4 2 s 0.33516 6 1 py 0.38637 7 1 s 0.37250 5.3 2.00000 0.00000 1 1 py 0.29432 1 1 pz -0.50978 3 1 py -0.41623 4 1 py 0.29218 4 1 pz 0.50606 6 1 py -0.41320 6.3 2.00000 0.00000 1 1 py 0.62901 1 1 pz 0.28236 4 1 pz -0.35482 6 1 py -0.29731 7 1 s 0.67204 7 3 s -0.41721 7.3 2.00000 0.00000 3 1 py -0.31456 4 2 s -0.27286 4 1 py 0.77261 6 1 py 0.25837 7 1 s -0.31164 1.4 1.00000 0.00000 1 1 px 0.55018 4 1 px 0.68917 2.4 1.00000 0.00000 1 1 px 0.83237 4 1 px -0.66105 3.4 1.00000 0.00000 3 2 d2- 0.28566 4 1 px 1.20187 4 3 px -0.91823 4 4 px -0.25263 CI Coefficients of symmetry 1 ============================= 220000 200 0.94117044 220000 020 -0.13468784 202000 200 -0.13468783 2bb000 aa0 0.08818877 2aa000 bb0 0.08818877 2ba000 ba0 -0.07649147 2ab000 ab0 -0.07649147 b20b00 aa0 0.06204362 a20a00 bb0 0.06204362 abba00 200 -0.06204362 baab00 200 -0.06204362 Energy: -278.87758008 CI Coefficients of symmetry 3 ============================= 2b0000 2a0 -0.44318887 2a0000 2b0 0.44318887 22a000 b00 0.44318885 22b000 a00 -0.44318885 a22000 b00 0.10726448 b22000 a00 -0.10726448 a20000 b20 -0.10726446 b20000 a20 0.10726446 bab000 2a0 -0.10726445 aba000 2b0 -0.10726445 abb000 2a0 0.10726442 baa000 2b0 0.10726442 2aab00 b00 0.09862063 2bba00 a00 0.09862063 2aba00 b00 -0.09862060 2bab00 a00 -0.09862060 220a00 0b0 -0.09862060 220b00 0a0 0.09862060 200b00 2a0 -0.09862058 200a00 2b0 0.09862058 0b2000 2a0 0.05392162 0a2000 2b0 -0.05392162 02b000 a20 0.05392160 02a000 b20 -0.05392160 2a0200 0b0 -0.05037414 2b0200 0a0 0.05037414 20a200 b00 -0.05037412 20b200 a00 0.05037412 Energy: -278.67362330 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -278.877580075995 Nuclear energy 212.10772655 Kinetic energy 278.50477338 One electron energy -797.54750401 Two electron energy 306.56219738 Virial ratio 2.00133860 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.00000001 Dipole moment /Debye 0.00000000 0.00000000 -0.00000001 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -278.673623298688 Nuclear energy 212.10772655 Kinetic energy 279.05749530 One electron energy -797.35863466 Two electron energy 306.57728481 Virial ratio 1.99862440 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.00000001 Dipole moment /Debye 0.00000000 0.00000000 -0.00000002 State-averaged charge density matrix saved on record 2141.2 (density set 1) No non-zero expectation values Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMY|1.3> -0.000000010545 au = -0.000000026800 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.59040 4 1 s -0.57663 6 1 s 0.81547 2.1 2.00000 -15.59037 4 1 s 0.81571 6 1 s 0.57680 3.1 2.00000 -11.31574 1 1 s -0.57783 3 1 s 0.81705 4.1 2.00000 -11.31572 1 1 s 0.81701 3 1 s 0.57780 5.1 2.00000 -1.36378 1 2 s 0.47243 3 2 s 0.33406 4 2 s 0.54494 6 2 s 0.38533 6.1 2.00000 -1.21591 1 2 s 0.27096 3 2 s -0.38320 4 2 s -0.44728 6 2 s 0.63255 7.1 2.00000 -0.92903 1 2 s -0.38822 1 1 pz -0.29327 3 2 s 0.54902 4 1 pz 0.40859 6 2 s 0.27366 9 1 s 0.30415 8.1 2.00000 -0.75471 1 1 pz 0.25320 1 1 py 0.43855 3 1 pz -0.35808 7 1 s -0.55510 7 3 s 0.27257 9 1 s -0.39251 9.1 2.00000 -0.60895 1 1 pz 0.30297 1 1 py 0.28236 3 1 pz 0.56005 4 1 py -0.35482 6 1 pz 0.28211 7 1 s -0.38801 9 1 s 0.54872 9 3 s -0.34065 10.1 2.00000 -0.58121 1 2 s 0.35345 4 2 s -0.50146 4 1 py 0.42153 6 2 s -0.35459 6 1 pz 0.34418 7 1 s 0.33041 11.1 2.00000 -0.44543 1 1 pz 0.37074 4 1 pz -0.50113 6 1 pz -0.64230 9 1 s 0.25445 1.2 1.91058 -0.58669 1 1 px 0.44463 3 1 px 0.31440 4 1 px 0.47543 6 1 px 0.33618 2.2 1.67040 -0.39777 1 1 px 0.30950 3 1 px -0.43770 4 1 px -0.38955 6 1 px 0.55090 3.2 0.32652 0.06085 1 1 px -0.48914 3 1 px 0.69174 4 1 px -0.31255 6 1 px 0.44202 4.2 0.07846 0.34317 1 1 px -0.77042 3 1 px -0.54477 4 1 px 0.75123 6 1 px 0.53120 5.2 0.00320 0.63233 1 1 px -0.74159 3 1 px -0.52438 4 1 px -0.72957 4 3 px 0.89288 6 1 px -0.51589 6 3 px 0.63136 6.2 0.00696 0.82021 1 2 d1+ -0.28409 4 1 px 0.73215 4 3 px -0.52513 6 1 px -1.03541 6 3 px 0.74265 1.3 2.00000 -15.59040 4 1 s 0.99874 2.3 2.00000 -11.31574 1 1 s 1.00072 3.3 2.00000 -1.21591 1 2 s 0.46932 3 1 py -0.25900 4 2 s 0.77472 4.3 2.00000 -0.92903 1 2 s -0.67242 3 1 py -0.30328 4 2 s 0.33516 6 1 py 0.38637 7 1 s 0.37250 5.3 2.00000 -0.74501 1 1 py 0.29432 1 1 pz -0.50978 3 1 py -0.41623 4 1 py 0.29218 4 1 pz 0.50606 6 1 py -0.41320 6.3 2.00000 -0.60895 1 1 py 0.62901 1 1 pz 0.28236 4 1 pz -0.35482 6 1 py -0.29731 7 1 s 0.67204 7 3 s -0.41721 7.3 2.00000 -0.44543 3 1 py -0.31456 4 2 s -0.27286 4 1 py 0.77261 6 1 py 0.25837 7 1 s -0.31164 1.4 1.67040 -0.39777 1 1 px 0.53607 4 1 px 0.67472 2.4 0.32652 0.06085 1 1 px 0.84721 4 1 px -0.54136 3.4 0.00696 0.82021 3 2 d2- 0.28081 4 1 px 1.26812 4 3 px -0.90956 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 0.94019090 220000 020 -0.13001589 202000 200 -0.13001589 2bb000 aa0 0.08618572 2aa000 bb0 0.08618572 2ab000 ab0 -0.07703630 2ba000 ba0 -0.07703630 b20b00 aa0 0.06081862 a20a00 bb0 0.06081862 baab00 200 -0.06081862 abba00 200 -0.06081862 Energy: -278.87758008 CI Coefficients of symmetry 3 ============================= 22a000 b00 -0.44292049 22b000 a00 0.44292049 2b0000 2a0 0.44292048 2a0000 2b0 -0.44292048 baa000 2b0 -0.10519269 abb000 2a0 -0.10519269 b20000 a20 -0.10519269 a20000 b20 0.10519269 b22000 a00 0.10519269 a22000 b00 -0.10519269 aba000 2b0 0.10519269 bab000 2a0 0.10519269 220a00 0b0 0.09774870 220b00 0a0 -0.09774870 2aab00 b00 -0.09774870 2bba00 a00 -0.09774870 2aba00 b00 0.09774870 2bab00 a00 0.09774870 200b00 2a0 0.09774870 200a00 2b0 -0.09774870 02b000 a20 -0.05254078 02a000 b20 0.05254078 0b2000 2a0 -0.05254078 0a2000 2b0 0.05254078 Energy: -278.67362330 ********************************************************************************************************************************** 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 * 47.98 10.92 36.92 0.01 REAL TIME * 55.89 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: 3.91 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 -278.87758008 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.28D-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= 0.47D-02 FXMAX= 0.49D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79945313 Zeroth-order valence energy: -22.44661260 Zeroth-order total energy: -146.13833917 First-order energy: -132.73924091 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 15.82 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 1.07712444 -0.02313733 -278.90071741 -0.02313733 -0.89032392 0.77D-01 0.15D+00 179.36 2 1 1 1.23246727 -0.96083773 -279.83841780 -0.93770039 0.00203623 0.14D-03 0.41D-03 348.98 3 1 1 1.23211903 -0.96248240 -279.84006247 -0.00164467 -0.00142473 0.13D-04 0.26D-05 601.52 4 1 1 1.23222681 -0.96255584 -279.84013591 -0.00007344 0.00006474 0.11D-06 0.38D-06 814.22 5 1 1 1.23224111 -0.96256149 -279.84014156 -0.00000565 -0.00003524 0.18D-07 0.42D-08 1037.95 6 1 1 1.23224362 -0.96256230 -279.84014237 -0.00000081 0.00000192 0.25D-09 0.66D-09 1217.40 7 1 1 1.23224434 -0.96256251 -279.84014259 -0.00000022 -0.00000117 0.37D-10 0.12D-10 1401.98 Energies without level shift correction: 7 1 1 1.23224434 -0.89288921 -279.77046928 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00771604 0.00337683 Space S -0.20805163 0.07592021 Space P -0.67712154 0.15294730 ===================================== Analysis of CPU times by interactions ===================================== I S P I 10.4% S 9.9% 5.7% P 0.0% 71.0% 0.1% Initialization: 1.7% Other: 1.2% Total CPU: 1402.0 seconds ===================================== gnormi= 1.00337683 gnorms= 0.07592021 gnormp= 0.15294730 gnorm= 1.23224434 ecorri= -0.00771604 ecorrs= -0.20805163 ecorrp= -0.67712154 ecorr= -0.96256251 Reference coefficients greater than 0.0500000 ============================================= 222222222000022222200 0.9401909 22222222//00022222\\0 0.1492781 222222222000022222020 -0.1300161 222222220200022222200 -0.1300155 2222222/20/0022222\\0 0.1053410 2222222/\/\0022222200 0.1046172 22222222/\00022222/\0 -0.0678868 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 0.00337683 -0.00771604 0.94592630 Singles 0.07592021 -0.20805163 -0.44857234 Pairs 0.15294730 -0.67712158 -1.45991647 Total 1.23224434 -0.89288926 -0.96256251 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.87758008 Nuclear energy 212.10772655 Kinetic energy 279.09456683 One electron energy -797.07464878 Two electron energy 305.12677963 Virial quotient -1.00267141 Correlation energy -0.96256251 !RSPT2 STATE 1.1 Energy -279.840142587682 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000061 Dipole moment /Debye 0.00000000 0.00000000 0.00000154 !RSPT expec <1.1|H|1.1> -279.672004987686 Correlation energy -0.97892571 !RSPT3 STATE 1.1 Energy -279.856505784618 ********************************************************************************************************************************** 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 * 10011.32 9963.33 10.92 36.92 0.01 REAL TIME * 10054.09 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: 3 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 746 conf 1228 CSFs N elec internal: 248928 conf 971712 CSFs N-1 el internal: 189414 conf 1157562 CSFs N-2 el internal: 69186 conf 628878 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: 11 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.67362330 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1157562 Number of internal configurations: 449314 Number of singly external configurations: 66132972 Number of doubly external configurations: 5592321 Total number of contracted configurations: 72174607 Total number of uncontracted configurations: 8672733658 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.47D-02 FXMAX= 0.49D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79945313 Zeroth-order valence energy: -21.72021015 Zeroth-order total energy: -145.41193672 First-order energy: -133.26168658 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 15.76 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4636059 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 1.08478194 -0.02543458 -278.69905788 -0.02543458 -0.89531882 0.85D-01 0.16D+00 183.96 2 1 1 1.24474810 -0.96892381 -279.64254710 -0.94348922 0.00207432 0.19D-03 0.49D-03 368.74 3 1 1 1.24433977 -0.97074152 -279.64436482 -0.00181772 -0.00157777 0.19D-04 0.37D-05 594.60 4 1 1 1.24447355 -0.97083348 -279.64445678 -0.00009196 0.00008088 0.19D-06 0.65D-06 828.09 5 1 1 1.24448886 -0.97084008 -279.64446338 -0.00000660 -0.00004525 0.40D-07 0.87D-08 1062.19 6 1 1 1.24449222 -0.97084119 -279.64446449 -0.00000111 0.00000276 0.69D-09 0.20D-08 1249.67 7 1 1 1.24449323 -0.97084149 -279.64446479 -0.00000030 -0.00000177 0.16D-09 0.49D-10 1415.90 8 1 1 1.24449338 -0.97084154 -279.64446484 -0.00000005 0.00000011 0.52D-11 0.10D-10 1612.69 Energies without level shift correction: 8 1 1 1.24449338 -0.89749353 -279.57111683 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00766187 0.00372765 Space S -0.20414690 0.08346618 Space P -0.68568475 0.15729955 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.7% S 9.5% 6.4% P 0.0% 71.8% 0.1% Initialization: 1.2% Other: 1.3% Total CPU: 1612.7 seconds ===================================== gnormi= 1.00372765 gnorms= 0.08346618 gnormp= 0.15729955 gnorm= 1.24449338 ecorri= -0.00766187 ecorrs= -0.20414690 ecorrp= -0.68568475 ecorr= -0.97084154 Reference coefficients greater than 0.0500000 ============================================= 222222222/00022222\00 0.6263843 22222222/0000222222\0 0.6263841 2222222/\/000222222\0 -0.2103853 22222222//\0022222\00 0.1693050 2222222/2000022222\20 -0.1487649 2222222/2200022222\00 0.1487649 2222222220/00222220\0 -0.1382380 2222222200/00222222\0 0.1382377 22222222/\/0022222\00 -0.0977488 222222202/00022222\20 -0.0743037 22222220/2000222222\0 -0.0743036 222222220/20022222\00 -0.0703276 22222222/0200222220\0 -0.0703276 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 0.00372765 -0.00766187 0.95426533 Singles 0.08346618 -0.20414688 -0.44166175 Pairs 0.15729955 -0.68568466 -1.48344512 Total 1.24449338 -0.89749342 -0.97084154 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.67362330 Nuclear energy 212.10772655 Kinetic energy 279.60754647 One electron energy -796.83170276 Two electron energy 305.07951136 Virial quotient -1.00013204 Correlation energy -0.97084154 !RSPT2 STATE 1.3 Energy -279.644464839075 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000011 Dipole moment /Debye 0.00000000 0.00000000 0.00000027 !RSPT expec <1.3|H|1.3> -279.455225405288 Correlation energy -0.97269863 !RSPT3 STATE 1.3 Energy -279.646321932437 ********************************************************************************************************************************** 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 * 19860.01 9848.70 9963.33 10.92 36.92 0.01 REAL TIME * 19939.08 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 -278.87758008 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.28D-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= 0.47D-02 FXMAX= 0.49D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79945313 Zeroth-order valence energy: -15.06104306 Zeroth-order total energy: -138.75276963 First-order energy: -140.12481045 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 17.08 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 1.07356472 -0.02206942 -278.89964949 -0.02206942 -0.88552676 0.74D-01 0.15D+00 176.83 2 1 1 1.22823163 -0.95474452 -279.83232460 -0.93267511 0.00201796 0.13D-03 0.39D-03 339.42 3 1 1 1.22785530 -0.95632260 -279.83390268 -0.00157808 -0.00137341 0.12D-04 0.25D-05 505.88 4 1 1 1.22796110 -0.95639308 -279.83397316 -0.00007048 0.00006244 0.10D-06 0.34D-06 677.44 5 1 1 1.22797303 -0.95639790 -279.83397797 -0.00000482 -0.00003307 0.15D-07 0.37D-08 864.99 6 1 1 1.22797543 -0.95639867 -279.83397874 -0.00000077 0.00000180 0.20D-09 0.54D-09 1064.49 7 1 1 1.22797603 -0.95639885 -279.83397892 -0.00000018 -0.00000106 0.28D-10 0.98D-11 1247.13 Energies without level shift correction: 7 1 1 1.22797603 -0.88800604 -279.76558611 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00755076 0.00320024 Space S -0.20425668 0.07239827 Space P -0.67619860 0.15237752 ===================================== Analysis of CPU times by interactions ===================================== I S P I 11.8% S 9.7% 6.0% P 0.0% 69.6% 0.1% Initialization: 1.6% Other: 1.2% Total CPU: 1247.1 seconds ===================================== gnormi= 1.00320024 gnorms= 0.07239827 gnormp= 0.15237752 gnorm= 1.22797603 ecorri= -0.00755076 ecorrs= -0.20425668 ecorrp= -0.67619860 ecorr= -0.95639885 Reference coefficients greater than 0.0500000 ============================================= 222222222000022222200 0.9401909 22222222//00022222\\0 0.1492781 222222222000022222020 -0.1300161 222222220200022222200 -0.1300155 2222222/20/0022222\\0 0.1053410 2222222/\/\0022222200 0.1046172 22222222/\00022222/\0 -0.0678868 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 0.00320024 -0.00755076 0.94013428 Singles 0.07239827 -0.20425669 -0.43997642 Pairs 0.15237752 -0.67619864 -1.45655671 Total 1.22797603 -0.88800608 -0.95639885 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.87758008 Nuclear energy 212.10772655 Kinetic energy 279.09049846 One electron energy -797.07868661 Two electron energy 305.13698114 Virial quotient -1.00266394 Correlation energy -0.95639885 !RSPT2 STATE 1.1 Energy -279.833978922089 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000061 Dipole moment /Debye 0.00000000 0.00000000 0.00000156 !RSPT expec <1.1|H|1.1> -279.674920773979 Correlation energy -0.97911536 !RSPT3 STATE 1.1 Energy -279.856695432790 ********************************************************************************************************************************** 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 * 29612.57 9752.56 9848.70 9963.33 10.92 36.92 0.01 REAL TIME * 29727.44 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: 3 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 746 conf 1228 CSFs N elec internal: 248928 conf 971712 CSFs N-1 el internal: 189414 conf 1157562 CSFs N-2 el internal: 69186 conf 628878 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: 11 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.67362330 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1157562 Number of internal configurations: 449314 Number of singly external configurations: 66132972 Number of doubly external configurations: 5592321 Total number of contracted configurations: 72174607 Total number of uncontracted configurations: 8672733658 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.47D-02 FXMAX= 0.49D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79945313 Zeroth-order valence energy: -14.68767172 Zeroth-order total energy: -138.37939829 First-order energy: -140.29422501 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 15.79 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4636059 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 1.07071224 -0.02121367 -278.69483697 -0.02121367 -0.87860306 0.71D-01 0.16D+00 168.42 2 1 1 1.22770505 -0.94707460 -279.62069789 -0.92586092 0.00200135 0.16D-03 0.41D-03 317.49 3 1 1 1.22723036 -0.94867308 -279.62229638 -0.00159848 -0.00140380 0.14D-04 0.29D-05 475.68 4 1 1 1.22735040 -0.94875161 -279.62237491 -0.00007853 0.00007026 0.12D-06 0.42D-06 636.47 5 1 1 1.22735889 -0.94875560 -279.62237890 -0.00000399 -0.00003663 0.21D-07 0.46D-08 786.25 6 1 1 1.22736161 -0.94875647 -279.62237977 -0.00000088 0.00000215 0.28D-09 0.81D-09 937.39 7 1 1 1.22736213 -0.94875663 -279.62237993 -0.00000016 -0.00000125 0.50D-10 0.14D-10 1096.01 Energies without level shift correction: 7 1 1 1.22736213 -0.88054799 -279.55417129 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00712746 0.00311393 Space S -0.19184665 0.06953384 Space P -0.68157388 0.15471436 ===================================== Analysis of CPU times by interactions ===================================== I S P I 12.8% S 10.4% 6.2% P 0.0% 67.5% 0.1% Initialization: 1.7% Other: 1.3% Total CPU: 1096.0 seconds ===================================== gnormi= 1.00311393 gnorms= 0.06953384 gnormp= 0.15471436 gnorm= 1.22736213 ecorri= -0.00712746 ecorrs= -0.19184665 ecorrp= -0.68157388 ecorr= -0.94875663 Reference coefficients greater than 0.0500000 ============================================= 222222222/00022222\00 0.6263843 22222222/0000222222\0 0.6263841 2222222/\/000222222\0 -0.2103853 22222222//\0022222\00 0.1693050 2222222/2000022222\20 -0.1487649 2222222/2200022222\00 0.1487649 2222222220/00222220\0 -0.1382380 2222222200/00222222\0 0.1382377 22222222/\/0022222\00 -0.0977488 222222202/00022222\20 -0.0743037 22222220/2000222222\0 -0.0743036 222222220/20022222\00 -0.0703276 22222222/0200222220\0 -0.0703276 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 0.00311393 -0.00712746 0.93339757 Singles 0.06953384 -0.19184667 -0.41341480 Pairs 0.15471436 -0.68157394 -1.46873940 Total 1.22736213 -0.88054807 -0.94875663 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.67362330 Nuclear energy 212.10772655 Kinetic energy 279.61184291 One electron energy -796.88251575 Two electron energy 305.15240927 Virial quotient -1.00003768 Correlation energy -0.94875663 !RSPT2 STATE 1.3 Energy -279.622379926805 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000015 Dipole moment /Debye 0.00000000 0.00000000 0.00000039 !RSPT expec <1.3|H|1.3> -279.465232462469 Correlation energy -0.97159122 !RSPT3 STATE 1.3 Energy -279.645214521590 ********************************************************************************************************************************** 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 * 37923.23 8310.66 9752.56 9848.70 9963.33 10.92 36.92 0.01 REAL TIME * 38069.31 SEC DISK USED * 7.44 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -279.645214521590 RS3 RS3 RS3 RS3 MULTI -279.64521452 -279.85669543 -279.64632193 -279.85650578 -278.67362330 ********************************************************************************************************************************** Molpro calculation terminated