Working directory : /state/partition2/1197195/molpro.8IDzBpEcrZ/ Global scratch directory : /state/partition2/1197195/molpro.8IDzBpEcrZ/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1197195/molpro.8IDzBpEcrZ/ id : irsamc Nodes nprocs compute-12-3.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.01 sec ***,C3NH, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and Sigma(-) states memory,1000,m file,2,c3nh_cas8_avtz_stv2.wfu GEOMTYP=xyz BOHR GEOMETRY={ C 0.00000000 0.00000000 -3.59120182 C 0.00000000 0.00000000 -1.30693904 C 0.00000000 0.00000000 1.28880240 N 0.00000000 0.00000000 3.48692211 H 0.00000000 0.00000000 -5.59619886} BASIS=AVTZ INT {MULTI occ,9,4,4,0 closed,9,0,0,0 pspace,1.0 wf,26,1,0 wf,26,4,0 expec2,lzz canonical print,orbitals,civector} {RS3,shift=0.3 wf,26,1,0} {RS3,shift=0.3 wf,26,4,0} {RS3,shift=0.3,ipea=0.25 wf,26,1,0} {RS3,shift=0.3,ipea=0.25 wf,26,4,0} Commands initialized (810), CPU time= 0.00 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 * C3NH, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and Sigma(-) stat 64 bit serial version DATE: 01-Feb-22 TIME: 14:49:19 ********************************************************************************************************************************** SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1 ********************************************************************************************************************************** Memory per process: 1000 MW Total memory per node: 1000 MW GA preallocation disabled GA check disabled Variable memory set to 1000.0 MW Permanent file 2 c3nh_cas8_avtz_stv2.wfu assigned. Implementation=df Size= 25.49 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 = 26.00000000 _PROGRAM = NEVPT2 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -1.64444930 _HOMO = 2.20000000 _EHOMO = -0.42769768 _LUMO = 10.10000000 _ELUMO = 0.02572026 _ENERGC = -169.06880579 _ENERGY = -169.07221752 _ENERGY_METHOD = NEVPT2 _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 76.84162663 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2143.20000000 _STATUS = -1.00000000 _VERSION = 0.20190010D+07 _DATE = 02-Aug-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/CYANOACETYLENE/molpro.xml _PGROUP = C2v _TIME = 10:35:44 _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) = 1.65169915 1.65169915 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -2.84377485 -2.84377485 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 _LZLZ(1:2) = -0.00000000 0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 11 25.49 500 610 700 1000 520 2100 2140 1001 2141 2143 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2142 MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.50 SEC DISK USED * 36.97 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 -3.591201820 2 C 6.00 0.000000000 0.000000000 -1.306939040 3 C 6.00 0.000000000 0.000000000 1.288802400 4 N 7.00 0.000000000 0.000000000 3.486922110 5 H 1.00 0.000000000 0.000000000 -5.596198860 Bond lengths in Bohr (Angstrom) 1-2 2.284262780 1-5 2.004997040 2-3 2.595741440 3-4 2.198119710 ( 1.208779807) ( 1.060998742) ( 1.373607215) ( 1.163194857) Bond angles 1-2-3 179.99999852 2-1-5 179.99999852 2-3-4 179.99999791 NUCLEAR CHARGE: 26 NUMBER OF PRIMITIVE AOS: 295 NUMBER OF SYMMETRY AOS: 257 NUMBER OF CONTRACTIONS: 207 ( 87A1 + 49B1 + 49B2 + 22A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 4 ( 4A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 17 ( 9A1 + 4B1 + 4B2 + 0A2 ) NUCLEAR REPULSION ENERGY 76.84162663 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 Eigenvalues of metric 1 0.458E-05 0.105E-04 0.149E-04 0.262E-04 0.874E-04 0.167E-03 0.325E-03 0.565E-03 2 0.287E-03 0.437E-03 0.104E-02 0.220E-02 0.379E-02 0.562E-02 0.851E-02 0.897E-02 3 0.287E-03 0.437E-03 0.104E-02 0.220E-02 0.379E-02 0.562E-02 0.851E-02 0.897E-02 4 0.827E-02 0.228E-01 0.298E-01 0.703E-01 0.140E+00 0.151E+00 0.275E+00 0.365E+00 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 276.300 MB (compressed) written to integral file ( 49.4%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 60051906. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15997212 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 69967341. AND WROTE 47484199. INTEGRALS IN 138 RECORDS. CPU TIME: 1.03 SEC, REAL TIME: 1.33 SEC SORT2 READ 47484199. AND WROTE 60051906. INTEGRALS IN 1054 RECORDS. CPU TIME: 0.75 SEC, REAL TIME: 0.92 SEC FILE SIZES: FILE 1: 307.3 MBYTE, FILE 4: 578.8 MBYTE, TOTAL: 886.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 263.66 500 700 610 900 950 970 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 11 25.49 500 610 700 1000 520 2100 2140 1001 2141 2143 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2142 MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 7.41 7.28 0.01 REAL TIME * 8.68 SEC DISK USED * 870.69 MB ********************************************************************************************************************************** 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: 9 ( 9 0 0 0 ) Number of active orbitals: 8 ( 0 4 4 0 ) Number of external orbitals: 190 ( 78 45 45 22 ) State symmetry 1 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 900 (2468 determinants, 4900 intermediate states) State symmetry 2 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=4 Number of states: 1 Number of CSFs: 864 (2432 determinants, 4900 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 2 1 2 1 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 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: 1062 ( 0 closed/active, 702 closed/virtual, 0 active/active, 360 active/virtual ) Total number of variables: 5962 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 20 68 0 -168.63079789 -168.63079789 -0.00000000 0.00003055 0.00000000 0.00000001 0.11E-05 1.07 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.11E-07) Final energy: -168.63079789 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 0.99917 2.1 2.00000 0.00000 2 1 s 0.98455 3.1 2.00000 0.00000 3 1 s 0.99186 4.1 2.00000 0.00000 1 1 s 0.99256 5.1 2.00000 0.00000 1 4 s 0.44698 1 5 s 0.39861 2 4 s -0.27837 2 5 s -0.44561 3 2 s 0.61585 3 1 pz 0.30977 4 2 s 0.71685 4 1 pz -0.28440 6.1 2.00000 0.00000 1 2 s 0.62107 1 4 s 0.26352 1 1 pz 0.27053 2 2 s 0.70505 2 4 s -0.30498 2 5 s -0.49033 2 3 pz 0.38948 3 5 s 0.39522 7.1 2.00000 0.00000 1 2 s -0.47863 1 4 s -0.47702 1 3 pz -0.27683 2 2 s 0.27656 2 4 s 0.26675 2 1 pz 0.54713 2 3 pz -0.55332 3 2 s 0.41611 3 4 s 0.32808 3 1 pz -0.45780 4 2 s -0.25045 5 1 s -0.26749 8.1 2.00000 0.00000 1 4 s -0.25604 1 1 pz 0.68223 2 1 pz -0.39188 5 1 s -0.72314 5 3 s 0.38556 9.1 2.00000 0.00000 1 4 s -0.56559 1 3 pz -0.25567 2 3 pz -0.54840 3 2 s -0.31681 3 4 s 0.46263 3 1 pz -0.39792 4 2 s 0.50065 4 1 pz 0.75170 1.2 1.00000 0.00000 1 1 px 0.25834 2 1 px 0.40986 3 1 px 0.56307 4 1 px 0.48141 2.2 1.00000 0.00000 1 1 px 0.56405 2 1 px 0.49671 3 1 px -0.27067 4 1 px -0.45062 3.2 1.00000 0.00000 1 1 px 0.65646 2 1 px -0.48291 3 1 px -0.36799 4 1 px 0.54859 4.2 1.00000 0.00000 1 1 px 0.50169 2 1 px -0.74136 3 1 px 0.87423 4 1 px -0.73722 1.3 1.00000 0.00000 1 1 py 0.25834 2 1 py 0.40986 3 1 py 0.56307 4 1 py 0.48141 2.3 1.00000 0.00000 1 1 py 0.56405 2 1 py 0.49671 3 1 py -0.27067 4 1 py -0.45062 3.3 1.00000 0.00000 1 1 py 0.65646 2 1 py -0.48291 3 1 py -0.36799 4 1 py 0.54859 4.3 1.00000 0.00000 1 1 py 0.50169 2 1 py -0.74136 3 1 py 0.87423 4 1 py -0.73722 CI Coefficients of symmetry 1 ============================= 2200 2200 0.93192694 2020 2200 -0.11721734 2200 2020 -0.11721732 2ab0 2ba0 0.07625465 2ba0 2ab0 0.07625465 2200 0220 -0.06320377 0220 2200 -0.06320374 abba 2200 -0.06261414 baab 2200 -0.06261414 2200 abba -0.06261413 2200 baab -0.06261413 0202 2200 -0.05316952 2200 0202 -0.05316950 2ba0 2ba0 -0.05018882 2ab0 2ab0 -0.05018882 Energy: -168.75092611 CI Coefficients of symmetry 4 ============================= 2a00 22b0 -0.46883646 2b00 22a0 0.46883646 22b0 2a00 -0.46883629 22a0 2b00 0.46883629 a200 220b -0.07564128 b200 220a 0.07564128 220b a200 -0.07564123 220a b200 0.07564123 Energy: -168.51066967 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -168.750926105648 Nuclear energy 76.84162663 Kinetic energy 168.53972562 One electron energy -378.98138551 Two electron energy 133.38883278 Virial ratio 2.00125312 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.48797851 Dipole moment /Debye 0.00000000 0.00000000 -3.78181643 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -168.510669665907 Nuclear energy 76.84162663 Kinetic energy 168.84892377 One electron energy -378.78370464 Two electron energy 133.43140835 Virial ratio 1.99799671 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.57575871 Dipole moment /Debye 0.00000000 0.00000000 -4.00491683 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> -1.487978513254 au = -3.781816429716 Debye !MCSCF expec <1.4|DMZ|1.4> -1.575758714063 au = -4.004916832488 Debye Expectation values for two-electron operators: !MCSCF expec <1.1|LZLZ|1.1> -0.000000000000 !MCSCF expec <1.4|LZLZ|1.4> 0.000000000000 PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.58050 4 1 s 0.99917 2.1 2.00000 -11.29136 2 1 s 0.98455 3.1 2.00000 -11.28643 3 1 s 0.99186 4.1 2.00000 -11.27720 1 1 s 0.99256 5.1 2.00000 -1.23575 1 4 s 0.44698 1 5 s 0.39861 2 4 s -0.27837 2 5 s -0.44561 3 2 s 0.61585 3 1 pz 0.30977 4 2 s 0.71685 4 1 pz -0.28440 6.1 2.00000 -1.08870 1 2 s 0.62107 1 4 s 0.26352 1 1 pz 0.27053 2 2 s 0.70505 2 4 s -0.30498 2 5 s -0.49033 2 3 pz 0.38948 3 5 s 0.39522 7.1 2.00000 -0.89172 1 2 s -0.47863 1 4 s -0.47702 1 3 pz -0.27683 2 2 s 0.27656 2 4 s 0.26675 2 1 pz 0.54713 2 3 pz -0.55332 3 2 s 0.41611 3 4 s 0.32808 3 1 pz -0.45780 4 2 s -0.25045 5 1 s -0.26749 8.1 2.00000 -0.74448 1 4 s -0.25604 1 1 pz 0.68223 2 1 pz -0.39188 5 1 s -0.72314 5 3 s 0.38556 9.1 2.00000 -0.57997 1 4 s -0.56559 1 3 pz -0.25567 2 3 pz -0.54840 3 2 s -0.31681 3 4 s 0.46263 3 1 pz -0.39792 4 2 s 0.50065 4 1 pz 0.75170 1.2 1.93917 -0.52399 1 1 px 0.27616 2 1 px 0.42325 3 1 px 0.55442 4 1 px 0.46872 2.2 1.69988 -0.38163 1 1 px 0.55106 2 1 px 0.48914 3 1 px -0.28724 4 1 px -0.46589 3.2 0.31184 0.07090 1 1 px 0.65635 2 1 px -0.47665 3 1 px -0.37559 4 1 px 0.54919 4.2 0.04910 0.41522 1 1 px 0.50675 2 1 px -0.74291 3 1 px 0.87124 4 1 px -0.73545 1.3 1.93917 -0.52399 1 1 py 0.27616 2 1 py 0.42325 3 1 py 0.55442 4 1 py 0.46872 2.3 1.69988 -0.38163 1 1 py 0.55106 2 1 py 0.48914 3 1 py -0.28724 4 1 py -0.46589 3.3 0.31184 0.07090 1 1 py 0.65635 2 1 py -0.47665 3 1 py -0.37559 4 1 py 0.54919 4.3 0.04910 0.41522 1 1 py 0.50675 2 1 py -0.74291 3 1 py 0.87124 4 1 py -0.73545 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 ============================= 2200 2200 0.93206564 2020 2200 -0.11686924 2200 2020 -0.11686924 2ab0 2ba0 0.07603664 2ba0 2ab0 0.07603664 0220 2200 -0.06376352 2200 0220 -0.06376352 abba 2200 -0.06367433 baab 2200 -0.06367433 2200 abba -0.06367433 2200 baab -0.06367433 0202 2200 -0.05221671 2200 0202 -0.05221671 2ba0 2ba0 -0.05004313 2ab0 2ab0 -0.05004313 Energy: -168.75092611 CI Coefficients of symmetry 4 ============================= 2a00 22b0 -0.46800941 2b00 22a0 0.46800941 22b0 2a00 -0.46800922 22a0 2b00 0.46800922 a200 220b -0.07634959 b200 220a 0.07634959 220b a200 -0.07634956 220a b200 0.07634956 Energy: -168.51066967 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 284.23 500 700 610 900 950 970 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 1700(1) OPER 2 11 25.49 500 610 700 1000 520 2100 2140 1001 2141 2143 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2142 MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 9.13 1.71 7.28 0.01 REAL TIME * 10.54 SEC DISK USED * 870.69 MB ********************************************************************************************************************************** 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: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 563 conf 900 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 21791 conf 95172 CSFs N-2 el internal: 14309 conf 99988 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 4 0 0 0 ) Number of closed-shell orbitals: 5 ( 5 0 0 0 ) Number of active orbitals: 8 ( 0 4 4 0 ) Number of external orbitals: 190 ( 78 45 45 22 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.45 sec, npass= 1 Memory used: 1.18 MW Number of p-space configurations: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.75092611 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.91D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 95172 Number of internal configurations: 17340 Number of singly external configurations: 4388440 Number of doubly external configurations: 783560 Total number of contracted configurations: 5189340 Total number of uncontracted configurations: 507070340 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.88D-02 FXMAX= 0.86D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.84162663 Core energy: -182.04825957 Zeroth-order valence energy: -12.65368640 Zeroth-order total energy: -117.86031934 First-order energy: -50.89060677 Diagonal Coupling coefficients finished. Storage: 5080905 words, CPU-Time: 0.22 seconds. Energy denominators for pairs finished in 0 passes. Storage: 718319 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 1.04690696 -0.01407209 -168.76499820 -0.01407209 -0.44942157 0.47D-01 0.72D-01 2.47 2 1 1 1.12111493 -0.48900220 -169.23992831 -0.47493011 0.00082190 0.92D-04 0.14D-03 5.19 3 1 1 1.12082955 -0.48961737 -169.24054348 -0.00061517 -0.00048437 0.12D-05 0.41D-06 7.92 4 1 1 1.12091948 -0.48964842 -169.24057452 -0.00003105 0.00000419 0.61D-08 0.66D-08 10.63 5 1 1 1.12092051 -0.48964877 -169.24057488 -0.00000036 -0.00000276 0.91D-10 0.53D-10 13.33 6 1 1 1.12092118 -0.48964896 -169.24057507 -0.00000019 0.00000002 0.11D-11 0.68D-12 16.13 Energies without level shift correction: 6 1 1 1.12092118 -0.45337261 -169.20429871 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00617856 0.00282252 Space S -0.13283012 0.04640940 Space P -0.31436393 0.07168925 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.9% S 17.6% 16.8% P 0.3% 48.7% 0.4% Initialization: 6.2% Other: 3.0% Total CPU: 16.1 seconds ===================================== gnormi= 1.00282252 gnorms= 0.04640940 gnormp= 0.07168925 gnorm= 1.12092118 ecorri= -0.00617856 ecorrs= -0.13283012 ecorrp= -0.31436393 ecorr= -0.48964896 Reference coefficients greater than 0.0500000 ============================================= 2222222002200 0.9320657 222222/\02/\0 -0.1260796 2222220202200 -0.1168690 2222222002020 -0.1168690 22222/\/\2200 0.1093056 222222200/\/\ 0.1093056 22222/2\02/0\ -0.0715608 222222/0\/2\0 -0.0715608 22222/2\0/2\0 -0.0712504 2222222000220 -0.0637639 2222202202200 -0.0637639 22222/20\/20\ -0.0566012 2222202022200 -0.0522167 2222222000202 -0.0522167 222222/0\2/0\ -0.0514943 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 0.00282252 -0.00617855 0.47630306 Singles 0.04640940 -0.13283011 -0.28691688 Pairs 0.07168925 -0.31436391 -0.67903514 Total 1.12092118 -0.45337257 -0.48964896 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.75092611 Nuclear energy 76.84162663 Kinetic energy 168.90322099 One electron energy -378.76829302 Two electron energy 132.68609133 Virial quotient -1.00199732 Correlation energy -0.48964896 !RSPT2 STATE 1.1 Energy -169.240575065142 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.48437739 Dipole moment /Debye 0.00000000 0.00000000 -3.77266390 !RSPT expec <1.1|H|1.1> -169.206081486260 Correlation energy -0.51019330 !RSPT3 STATE 1.1 Energy -169.261119406530 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 284.23 500 700 610 900 950 970 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 1700(1) OPER 2 11 25.49 500 610 700 1000 520 2100 2140 1001 2141 2143 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2142 MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 81.03 71.91 1.71 7.28 0.01 REAL TIME * 83.68 SEC DISK USED * 870.69 MB ********************************************************************************************************************************** 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: 4 Singlet Number of electrons: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 544 conf 864 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 21791 conf 95172 CSFs N-2 el internal: 14024 conf 99488 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 4 0 0 0 ) Number of closed-shell orbitals: 5 ( 5 0 0 0 ) Number of active orbitals: 8 ( 0 4 4 0 ) Number of external orbitals: 190 ( 78 45 45 22 ) 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: 19 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.51066967 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-01 Number of N-2 electron functions: 169 Number of N-1 electron functions: 95172 Number of internal configurations: 17184 Number of singly external configurations: 4382840 Number of doubly external configurations: 783560 Total number of contracted configurations: 5183584 Total number of uncontracted configurations: 504380824 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.88D-02 FXMAX= 0.86D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.84162663 Core energy: -182.04825957 Zeroth-order valence energy: -12.04854759 Zeroth-order total energy: -117.25518053 First-order energy: -51.25548914 Diagonal Coupling coefficients finished. Storage: 5070674 words, CPU-Time: 0.21 seconds. Energy denominators for pairs finished in 0 passes. Storage: 717920 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 1.06547886 -0.01964366 -168.53031333 -0.01964366 -0.48211506 0.65D-01 0.77D-01 2.31 2 1 1 1.14362818 -0.52802464 -169.03869431 -0.50838099 0.00086891 0.13D-03 0.19D-03 5.04 3 1 1 1.14359188 -0.52885010 -169.03951977 -0.00082546 -0.00059061 0.28D-05 0.71D-06 7.76 4 1 1 1.14370304 -0.52888970 -169.03955936 -0.00003960 0.00001045 0.16D-07 0.23D-07 10.48 5 1 1 1.14370573 -0.52889059 -169.03956025 -0.00000089 -0.00000460 0.71D-09 0.16D-09 13.21 6 1 1 1.14370673 -0.52889088 -169.03956054 -0.00000029 0.00000013 0.55D-11 0.92D-11 15.92 Energies without level shift correction: 6 1 1 1.14370673 -0.48577886 -168.99644852 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00578881 0.00272894 Space S -0.15615947 0.06479974 Space P -0.32383057 0.07617805 ===================================== Analysis of CPU times by interactions ===================================== I S P I 10.1% S 17.9% 16.8% P 0.3% 48.9% 0.6% Initialization: 2.3% Other: 3.0% Total CPU: 15.9 seconds ===================================== gnormi= 1.00272894 gnorms= 0.06479974 gnormp= 0.07617805 gnorm= 1.14370673 ecorri= -0.00578881 ecorrs= -0.15615947 ecorrp= -0.32383057 ecorr= -0.52889088 Reference coefficients greater than 0.0500000 ============================================= 2222222/02\00 -0.6618798 222222/0022\0 0.6618504 22222220/\200 -0.1079769 22222/200220\ 0.1079727 2222222/0\/\0 -0.0663203 222222/20\200 0.0595823 22222/2002\20 -0.0595799 2222222/00\20 0.0566678 222220/2022\0 -0.0566645 222222/2020\0 -0.0565734 2222220/02\20 0.0565715 22222//\022\0 0.0535738 222222/\/2\00 0.0523891 222222//\/\\0 0.0518318 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00272894 -0.00578881 0.51628568 Singles 0.06479974 -0.15615945 -0.34003668 Pairs 0.07617805 -0.32383052 -0.70513988 Total 1.14370673 -0.48577878 -0.52889088 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.51066967 Nuclear energy 76.84162663 Kinetic energy 169.10009153 One electron energy -378.38953684 Two electron energy 132.50834967 Virial quotient -0.99964204 Correlation energy -0.52889088 !RSPT2 STATE 1.4 Energy -169.039560543011 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.54028367 Dipole moment /Debye 0.00000000 0.00000000 -3.91475417 !RSPT expec <1.4|H|1.4> -168.980248871969 Correlation energy -0.53706088 !RSPT3 STATE 1.4 Energy -169.047730545386 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 284.23 500 700 610 900 950 970 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 1700(1) OPER 2 11 25.49 500 610 700 1000 520 2100 2140 1001 2141 2143 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 152.91 71.88 71.91 1.71 7.28 0.01 REAL TIME * 156.69 SEC DISK USED * 870.69 MB ********************************************************************************************************************************** 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: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 563 conf 900 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 21791 conf 95172 CSFs N-2 el internal: 14309 conf 99988 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 4 0 0 0 ) Number of closed-shell orbitals: 5 ( 5 0 0 0 ) Number of active orbitals: 8 ( 0 4 4 0 ) Number of external orbitals: 190 ( 78 45 45 22 ) 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.75092611 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.91D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 95172 Number of internal configurations: 17340 Number of singly external configurations: 4388440 Number of doubly external configurations: 783560 Total number of contracted configurations: 5189340 Total number of uncontracted configurations: 507070340 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.88D-02 FXMAX= 0.86D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.84162663 Core energy: -182.04825957 Zeroth-order valence energy: -8.28753271 Zeroth-order total energy: -113.49416565 First-order energy: -55.25676045 Diagonal Coupling coefficients finished. Storage: 5080905 words, CPU-Time: 0.21 seconds. Energy denominators for pairs finished in 0 passes. Storage: 718319 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 1.04477155 -0.01343147 -168.76435757 -0.01343147 -0.44601272 0.45D-01 0.71D-01 1.85 2 1 1 1.11802871 -0.48458920 -169.23551531 -0.47115774 0.00080549 0.81D-04 0.13D-03 4.58 3 1 1 1.11773759 -0.48517084 -169.23609694 -0.00058163 -0.00046429 0.11D-05 0.37D-06 7.31 4 1 1 1.11782086 -0.48519958 -169.23612569 -0.00002875 0.00000399 0.49D-08 0.59D-08 10.05 5 1 1 1.11782175 -0.48519989 -169.23612600 -0.00000031 -0.00000257 0.75D-10 0.42D-10 12.76 6 1 1 1.11782233 -0.48520006 -169.23612616 -0.00000016 0.00000002 0.79D-12 0.56D-12 15.47 Energies without level shift correction: 6 1 1 1.11782233 -0.44985336 -169.20077946 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00601849 0.00265299 Space S -0.13066963 0.04429937 Space P -0.31316523 0.07086997 ===================================== Analysis of CPU times by interactions ===================================== I S P I 7.3% S 18.3% 17.6% P 0.4% 50.1% 0.6% Initialization: 2.4% Other: 3.2% Total CPU: 15.5 seconds ===================================== gnormi= 1.00265299 gnorms= 0.04429937 gnormp= 0.07086997 gnorm= 1.11782233 ecorri= -0.00601849 ecorrs= -0.13066963 ecorrp= -0.31316523 ecorr= -0.48520006 Reference coefficients greater than 0.0500000 ============================================= 2222222002200 0.9320657 222222/\02/\0 -0.1260796 2222220202200 -0.1168690 2222222002020 -0.1168690 22222/\/\2200 0.1093056 222222200/\/\ 0.1093056 22222/2\02/0\ -0.0715608 222222/0\/2\0 -0.0715608 22222/2\0/2\0 -0.0712504 2222222000220 -0.0637639 2222202202200 -0.0637639 22222/20\/20\ -0.0566012 2222202022200 -0.0522167 2222222000202 -0.0522167 222222/0\2/0\ -0.0514943 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 0.00265299 -0.00601849 0.47221725 Singles 0.04429937 -0.13066962 -0.28187368 Pairs 0.07086997 -0.31316521 -0.67554363 Total 1.11782233 -0.44985332 -0.48520006 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.75092611 Nuclear energy 76.84162663 Kinetic energy 168.89145807 One electron energy -378.76021590 Two electron energy 132.68246311 Virial quotient -1.00204077 Correlation energy -0.48520006 !RSPT2 STATE 1.1 Energy -169.236126162359 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.48631966 Dipole moment /Debye 0.00000000 0.00000000 -3.77760031 !RSPT expec <1.1|H|1.1> -169.207417913891 Correlation energy -0.51027674 !RSPT3 STATE 1.1 Energy -169.261202841817 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 284.23 500 700 610 900 950 970 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 1700(1) OPER 2 11 25.49 500 610 700 1000 520 2100 2140 1001 2141 2143 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 223.08 70.16 71.88 71.91 1.71 7.28 0.01 REAL TIME * 228.01 SEC DISK USED * 870.69 MB ********************************************************************************************************************************** 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: 4 Singlet Number of electrons: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 544 conf 864 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 21791 conf 95172 CSFs N-2 el internal: 14024 conf 99488 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 4 0 0 0 ) Number of closed-shell orbitals: 5 ( 5 0 0 0 ) Number of active orbitals: 8 ( 0 4 4 0 ) Number of external orbitals: 190 ( 78 45 45 22 ) 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: 19 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.51066967 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-01 Number of N-2 electron functions: 169 Number of N-1 electron functions: 95172 Number of internal configurations: 17184 Number of singly external configurations: 4382840 Number of doubly external configurations: 783560 Total number of contracted configurations: 5183584 Total number of uncontracted configurations: 504380824 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.88D-02 FXMAX= 0.86D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.84162663 Core energy: -182.04825957 Zeroth-order valence energy: -7.99273536 Zeroth-order total energy: -113.19936830 First-order energy: -55.31130136 Diagonal Coupling coefficients finished. Storage: 5070674 words, CPU-Time: 0.28 seconds. Energy denominators for pairs finished in 0 passes. Storage: 717920 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 1.05343502 -0.01603051 -168.52670017 -0.01603051 -0.46823194 0.53D-01 0.74D-01 2.81 2 1 1 1.12854089 -0.50958942 -169.02025909 -0.49355892 0.00081247 0.94D-04 0.15D-03 5.74 3 1 1 1.12841424 -0.51026294 -169.02093261 -0.00067352 -0.00049599 0.15D-05 0.45D-06 8.44 4 1 1 1.12850554 -0.51029481 -169.02096448 -0.00003187 0.00000740 0.67D-08 0.10D-07 11.12 5 1 1 1.12850692 -0.51029528 -169.02096494 -0.00000046 -0.00000320 0.17D-09 0.59D-10 13.80 6 1 1 1.12850761 -0.51029547 -169.02096514 -0.00000020 0.00000007 0.12D-11 0.17D-11 16.48 Energies without level shift correction: 6 1 1 1.12850761 -0.47174319 -168.98241286 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00546658 0.00240275 Space S -0.14680920 0.05291623 Space P -0.31946740 0.07318864 ===================================== Analysis of CPU times by interactions ===================================== I S P I 12.0% S 17.6% 15.8% P 0.3% 47.9% 0.6% Initialization: 2.7% Other: 3.1% Total CPU: 16.5 seconds ===================================== gnormi= 1.00240275 gnorms= 0.05291623 gnormp= 0.07318864 gnorm= 1.12850761 ecorri= -0.00546658 ecorrs= -0.14680920 ecorrp= -0.31946740 ecorr= -0.51029547 Reference coefficients greater than 0.0500000 ============================================= 2222222/02\00 -0.6618798 222222/0022\0 0.6618504 22222220/\200 -0.1079769 22222/200220\ 0.1079727 2222222/0\/\0 -0.0663203 222222/20\200 0.0595823 22222/2002\20 -0.0595799 2222222/00\20 0.0566678 222220/2022\0 -0.0566645 222222/2020\0 -0.0565734 2222220/02\20 0.0565715 22222//\022\0 0.0535738 222222/\/2\00 0.0523891 222222//\/\\0 0.0518318 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00240275 -0.00546658 0.49846877 Singles 0.05291623 -0.14680919 -0.31761378 Pairs 0.07318864 -0.31946737 -0.69115046 Total 1.12850761 -0.47174315 -0.51029547 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.51066967 Nuclear energy 76.84162663 Kinetic energy 169.12087775 One electron energy -378.46282358 Two electron energy 132.60023182 Virial quotient -0.99940922 Correlation energy -0.51029547 !RSPT2 STATE 1.4 Energy -169.020965139299 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.56173298 Dipole moment /Debye 0.00000000 0.00000000 -3.96926930 !RSPT expec <1.4|H|1.4> -168.983857060571 Correlation energy -0.53399557 !RSPT3 STATE 1.4 Energy -169.044665237519 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 284.23 500 700 610 900 950 970 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 1700(1) OPER 2 11 25.49 500 610 700 1000 520 2100 2140 1001 2141 2143 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 295.21 72.13 70.16 71.88 71.91 1.71 7.28 0.01 REAL TIME * 301.28 SEC DISK USED * 870.69 MB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -169.044665237519 RS3 RS3 RS3 RS3 MULTI -169.04466524 -169.26120284 -169.04773055 -169.26111941 -168.51066967 ********************************************************************************************************************************** Molpro calculation terminated