Working directory : /state/partition2/1197211/molpro.VJdD3FDNaz/ Global scratch directory : /state/partition2/1197211/molpro.VJdD3FDNaz/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1197211/molpro.VJdD3FDNaz/ 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 Delta states memory,1000,m file,2,c3nh_cas8_avtz_delta.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 state,2 lquant,0,2 wf,26,4,0 lquant,2 expec2,lzz canonical print,orbitals,civector} {RS3,shift=0.3 wf,26,1,0} {RS3,shift=0.3 wf,26,1,0 state,1,2} {RS3,shift=0.3 wf,26,4,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,26,1,0} {RS3,shift=0.3,ipea=0.25 wf,26,1,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,26,4,0 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 * C3NH, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and Delta states 64 bit serial version DATE: 01-Feb-22 TIME: 14:59:49 ********************************************************************************************************************************** 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_delta.wfu assigned. Implementation=df Size= 28.39 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 = -169.04215444 _ENERGU = -169.00688970 _ENERGY = -169.04521877 _ENERGY_METHOD = NEVPT2 _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 76.84162663 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2144.20000000 _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 = 10:46:51 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:4) = 1.65224566 1.65224566 1.65224566 1.65224566 _DMX_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:4) = -2.84377485 -2.84377485 -2.84377485 -2.84377485 _LZLZ(1:4) = 0.00000000 -0.00000000 4.00000000 4.00000000 _TRDMX(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 12 28.39 500 610 700 1000 520 2100 2140 1001 2141 2143 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2144 2142 MCSCF MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.02 REAL TIME * 0.28 SEC DISK USED * 39.86 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: 1.07 SEC, REAL TIME: 1.34 SEC SORT2 READ 47484199. AND WROTE 60051906. INTEGRALS IN 1054 RECORDS. CPU TIME: 0.76 SEC, REAL TIME: 0.93 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 12 28.39 500 610 700 1000 520 2100 2140 1001 2141 2143 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2144 2142 MCSCF MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 7.53 7.40 0.02 REAL TIME * 8.49 SEC DISK USED * 873.59 MB ********************************************************************************************************************************** PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019) State symmetry 1: Projection for operator LZ squared value = 0 2 State symmetry 2: Projection for operator LZ squared value = 2 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: 2 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/CANONICAL (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 2 1 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: 0.33333 0.33333 Weight factors for state symmetry 2: 0.33333 Number of orbital rotations: 1062 ( 0 closed/active, 702 closed/virtual, 0 active/active, 360 active/virtual ) Total number of variables: 8430 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 8 47 0 -168.57934589 -168.58020291 -0.00085702 0.02435175 0.00010376 0.00009426 0.60E-01 0.88 2 6 26 0 -168.58020356 -168.58020357 -0.00000001 0.00015402 0.00000227 0.00000100 0.11E-03 1.67 CONVERGENCE REACHED! Final gradient: 0.00000022 ( 0.22E-06) Final energy: -168.58020357 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 0.99916 2.1 2.00000 0.00000 2 1 s 0.98997 3.1 2.00000 0.00000 3 1 s 0.99559 4.1 2.00000 0.00000 1 1 s 0.99439 5.1 2.00000 0.00000 1 4 s 0.45130 1 5 s 0.39969 2 4 s -0.28037 2 5 s -0.44527 3 2 s 0.61448 3 1 pz 0.31260 4 2 s 0.71750 4 1 pz -0.28497 6.1 2.00000 0.00000 1 2 s 0.62360 1 4 s 0.26797 1 1 pz 0.27457 2 2 s 0.70565 2 4 s -0.31098 2 5 s -0.49213 2 3 pz 0.39649 3 5 s 0.39699 7.1 2.00000 0.00000 1 2 s -0.47577 1 4 s -0.47112 1 3 pz -0.27584 2 2 s 0.28356 2 4 s 0.26427 2 1 pz 0.54877 2 3 pz -0.55043 3 2 s 0.41694 3 4 s 0.32509 3 1 pz -0.45619 4 2 s -0.25021 5 1 s -0.26478 8.1 2.00000 0.00000 1 4 s -0.26083 1 1 pz 0.68359 2 1 pz -0.39213 5 1 s -0.72221 5 3 s 0.38586 9.1 2.00000 0.00000 1 4 s -0.56436 1 3 pz -0.25463 2 3 pz -0.54718 3 2 s -0.31687 3 4 s 0.46012 3 1 pz -0.39892 4 2 s 0.50079 4 1 pz 0.75082 1.2 1.00000 0.00000 1 1 px 0.26897 2 1 px 0.42169 3 1 px 0.55647 4 1 px 0.46883 2.2 1.00000 0.00000 1 1 px 0.55310 2 1 px 0.48834 3 1 px -0.27739 4 1 px -0.46563 3.2 1.00000 0.00000 1 1 px 0.63604 2 1 px -0.45258 3 1 px -0.35264 4 1 px 0.52712 4.2 1.00000 0.00000 1 1 px 0.49457 2 1 px -0.72672 3 1 px 0.87576 4 1 px -0.74532 1.3 1.00000 0.00000 1 1 py 0.26897 2 1 py 0.42169 3 1 py 0.55647 4 1 py 0.46883 2.3 1.00000 0.00000 1 1 py 0.55310 2 1 py 0.48834 3 1 py -0.27739 4 1 py -0.46563 3.3 1.00000 0.00000 1 1 py 0.63604 2 1 py -0.45258 3 1 py -0.35264 4 1 py 0.52712 4.3 1.00000 0.00000 1 1 py 0.49457 2 1 py -0.72672 3 1 py 0.87576 4 1 py -0.74532 CI Coefficients of symmetry 1 ============================= 2200 2200 0.93276404 0.00000000 2ba0 2200 -0.00533055 0.47146562 2ab0 2200 0.00533055 -0.47146562 2200 2ab0 0.00533055 0.47146562 2200 2ba0 -0.00533055 -0.47146562 2200 2020 -0.11608654 0.01396937 2020 2200 -0.11608654 -0.01396937 2ab0 2ba0 0.07611703 0.00000000 2ba0 2ab0 0.07611703 0.00000000 2200 a20b 0.00628915 0.06429157 2200 b20a -0.00628915 -0.06429157 b20a 2200 -0.00628915 0.06429157 a20b 2200 0.00628915 -0.06429157 0220 2200 -0.06280589 0.03402132 2200 0220 -0.06280589 -0.03402132 2200 abba -0.06266245 -0.00941145 2200 baab -0.06266245 -0.00941145 abba 2200 -0.06266245 0.00941145 baab 2200 -0.06266245 0.00941145 2200 0202 -0.05242805 0.00120402 0202 2200 -0.05242805 -0.00120402 2ba0 2ba0 -0.05069053 -0.00000000 2ab0 2ab0 -0.05069053 -0.00000000 Energy: -168.74669591 -168.49695741 CI Coefficients of symmetry 4 ============================= 22a0 2b00 0.47146562 2b00 22a0 -0.47146562 2a00 22b0 0.47146562 22b0 2a00 -0.47146562 220a b200 0.06429157 b200 220a -0.06429157 a200 220b 0.06429157 220b a200 -0.06429157 Energy: -168.49695741 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -168.580203573223 Nuclear energy 76.84162663 Kinetic energy 168.52669690 One electron energy -378.97486413 Two electron energy 133.55303393 Virial ratio 2.00031750 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.49967684 Dipole moment /Debye 0.00000000 0.00000000 -3.81154867 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -168.496957406699 Nuclear energy 76.84162663 Kinetic energy 168.76217620 One electron energy -378.67637572 Two electron energy 133.33779169 Virial ratio 1.99842845 !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.63333955 Dipole moment /Debye 0.00000000 0.00000000 -4.15126313 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -168.496957406696 Nuclear energy 76.84162663 Kinetic energy 168.76217619 One electron energy -378.67637572 Two electron energy 133.33779169 Virial ratio 1.99842845 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.63333951 Dipole moment /Debye 0.00000000 0.00000000 -4.15126304 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> -1.499676843191 au = -3.811548671118 Debye !MCSCF expec <2.1|DMZ|2.1> -1.633339547702 au = -4.151263127647 Debye !MCSCF expec <1.4|DMZ|1.4> -1.633339514529 au = -4.151263043337 Debye Expectation values for two-electron operators: !MCSCF expec <1.1|LZLZ|1.1> -0.000000000000 !MCSCF expec <2.1|LZLZ|2.1> 4.000000000000 !MCSCF expec <1.4|LZLZ|1.4> 4.000000000000 PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.57900 4 1 s 0.99916 2.1 2.00000 -11.30203 2 1 s 0.99322 3.1 2.00000 -11.28784 3 1 s 0.99779 4.1 2.00000 -11.28626 1 1 s 0.99281 5.1 2.00000 -1.23543 1 4 s 0.45263 1 5 s 0.40053 2 4 s -0.28239 2 5 s -0.44963 3 2 s 0.61649 3 1 pz 0.30957 4 2 s 0.71506 4 1 pz -0.28473 6.1 2.00000 -1.09530 1 2 s 0.62569 1 4 s 0.26638 1 1 pz 0.27585 2 2 s 0.70299 2 4 s -0.31009 2 5 s -0.48782 2 3 pz 0.39898 3 5 s 0.39690 7.1 2.00000 -0.89488 1 2 s -0.47239 1 4 s -0.47281 1 3 pz -0.27631 2 2 s 0.28808 2 4 s 0.26383 2 1 pz 0.54723 2 3 pz -0.54994 3 2 s 0.41464 3 4 s 0.32607 3 1 pz -0.45959 4 2 s -0.25146 5 1 s -0.26469 8.1 2.00000 -0.74976 1 2 s -0.25014 1 4 s -0.25826 1 1 pz 0.68330 2 1 pz -0.39293 5 1 s -0.72232 5 3 s 0.38627 9.1 2.00000 -0.57865 1 4 s -0.56381 1 3 pz -0.25404 2 3 pz -0.54523 3 2 s -0.31875 3 4 s 0.45902 3 1 pz -0.39662 4 2 s 0.50235 4 1 pz 0.75071 1.2 1.93945 -0.52388 1 1 px 0.27764 2 1 px 0.42862 3 1 px 0.55177 4 1 px 0.46252 2.2 1.63137 -0.37619 1 1 px 0.55045 2 1 px 0.48171 3 1 px -0.28853 4 1 px -0.46923 3.2 0.38360 0.05204 1 1 px 0.63588 2 1 px -0.45783 3 1 px -0.34837 4 1 px 0.52522 4.2 0.04557 0.40934 1 1 px 0.49293 2 1 px -0.72379 3 1 px 0.87684 4 1 px -0.74834 1.3 1.93945 -0.52388 1 1 py 0.27764 2 1 py 0.42862 3 1 py 0.55177 4 1 py 0.46252 2.3 1.63137 -0.37619 1 1 py 0.55045 2 1 py 0.48171 3 1 py -0.28853 4 1 py -0.46923 3.3 0.38360 0.05204 1 1 py 0.63588 2 1 py -0.45783 3 1 py -0.34837 4 1 py 0.52522 4.3 0.04557 0.40934 1 1 py 0.49293 2 1 py -0.72379 3 1 py 0.87684 4 1 py -0.74834 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 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 0.93293160 0.00000000 2200 2ab0 0.00083272 0.47100161 2200 2ba0 -0.00083272 -0.47100161 2ba0 2200 -0.00083272 0.47100161 2ab0 2200 0.00083272 -0.47100161 2020 2200 -0.11606426 -0.00868549 2200 2020 -0.11606426 0.00868549 2ab0 2ba0 0.07611363 -0.00000000 2ba0 2ab0 0.07611363 -0.00000000 b20a 2200 -0.00603560 0.06432540 a20b 2200 0.00603560 -0.06432540 2200 a20b 0.00603560 0.06432540 2200 b20a -0.00603560 -0.06432540 abba 2200 -0.06299197 0.01003686 baab 2200 -0.06299197 0.01003686 2200 abba -0.06299197 -0.01003686 2200 baab -0.06299197 -0.01003686 2200 0220 -0.06276875 -0.03223199 0220 2200 -0.06276875 0.03223199 0202 2200 -0.05225234 -0.00091960 2200 0202 -0.05225234 0.00091960 2ba0 2ba0 -0.05069629 0.00000000 2ab0 2ab0 -0.05069629 0.00000000 Energy: -168.74669591 -168.49695741 CI Coefficients of symmetry 4 ============================= 22a0 2b00 0.47100161 2b00 22a0 -0.47100161 2a00 22b0 0.47100161 22b0 2a00 -0.47100161 220a b200 0.06432541 b200 220a -0.06432541 a200 220b 0.06432541 220b a200 -0.06432541 Energy: -168.49695741 ********************************************************************************************************************************** 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 12 28.39 500 610 700 1000 520 2100 2140 1001 2141 2143 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2144 2142 MCSCF MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 9.82 2.29 7.40 0.02 REAL TIME * 10.98 SEC DISK USED * 873.59 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: 0.44 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 -168.74669591 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.89D-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= 0.12D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.84162663 Core energy: -182.04835586 Zeroth-order valence energy: -12.66396649 Zeroth-order total energy: -117.87069573 First-order energy: -50.87600018 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 1.04828702 -0.01448611 -168.76118201 -0.01448611 -0.45376934 0.48D-01 0.73D-01 2.47 2 1 1 1.12304802 -0.49344324 -169.24013914 -0.47895713 0.00099748 0.97D-04 0.13D-03 5.23 3 1 1 1.12251558 -0.49396267 -169.24065857 -0.00051943 -0.00046424 0.12D-05 0.41D-06 7.99 4 1 1 1.12261108 -0.49399526 -169.24069117 -0.00003260 0.00000476 0.66D-08 0.66D-08 10.74 5 1 1 1.12261134 -0.49399539 -169.24069129 -0.00000012 -0.00000272 0.96D-10 0.59D-10 13.48 6 1 1 1.12261202 -0.49399558 -169.24069148 -0.00000019 0.00000002 0.14D-11 0.72D-12 16.22 Energies without level shift correction: 6 1 1 1.12261202 -0.45721197 -169.20390788 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00617825 0.00281760 Space S -0.13468718 0.04758496 Space P -0.31634654 0.07220946 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.8% S 17.6% 16.8% P 0.3% 48.5% 0.7% Initialization: 6.3% Other: 3.0% Total CPU: 16.2 seconds ===================================== gnormi= 1.00281760 gnorms= 0.04758496 gnormp= 0.07220946 gnorm= 1.12261202 ecorri= -0.00617825 ecorrs= -0.13468718 ecorrp= -0.31634654 ecorr= -0.49399558 Reference coefficients greater than 0.0500000 ============================================= 2222222002200 0.9329316 222222/\02/\0 -0.1268098 2222220202200 -0.1160640 2222222002020 -0.1160640 22222/\/\2200 0.1077495 222222200/\/\ 0.1077495 22222/2\02/0\ -0.0712197 222222/0\/2\0 -0.0712197 22222/2\0/2\0 -0.0703533 2222222000220 -0.0627691 2222202202200 -0.0627691 22222/20\/20\ -0.0569866 2222222000202 -0.0522523 2222202022200 -0.0522523 222222/0\2/0\ -0.0518050 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 0.00281760 -0.00617825 0.48064492 Singles 0.04758496 -0.13468717 -0.29104605 Pairs 0.07220946 -0.31634651 -0.68359445 Total 1.12261202 -0.45721193 -0.49399558 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.74669591 Nuclear energy 76.84162663 Kinetic energy 168.89167696 One electron energy -378.75357351 Two electron energy 132.67125540 Virial quotient -1.00206650 Correlation energy -0.49399558 !RSPT2 STATE 1.1 Energy -169.240691482996 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.49562012 Dipole moment /Debye 0.00000000 0.00000000 -3.80123819 !RSPT expec <1.1|H|1.1> -169.204632081186 Correlation energy -0.51408465 !RSPT3 STATE 1.1 Energy -169.260780551914 ********************************************************************************************************************************** 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 12 28.39 500 610 700 1000 520 2100 2140 1001 2141 2143 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2144 2142 MCSCF MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 82.38 72.55 2.29 7.40 0.02 REAL TIME * 84.82 SEC DISK USED * 873.59 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: 2 Number of reference states: 1 Roots: 2 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 2 -168.49695741 1 -168.74669591 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.25D-01 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= 0.58D-02 FXMAX= 0.61D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.84162663 Core energy: -182.04835586 Zeroth-order valence energy: -12.13533107 Zeroth-order total energy: -117.34206030 First-order energy: -51.15489710 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 2 1.06205722 -0.01861717 -168.51557457 -0.01861717 -0.48256652 0.62D-01 0.78D-01 4.34 2 1 2 1.14300957 -0.53058338 -169.02754078 -0.51196621 0.00102557 0.12D-03 0.17D-03 7.09 3 1 2 1.14288355 -0.53131847 -169.02827587 -0.00073509 -0.00053533 0.23D-05 0.60D-06 9.83 4 1 2 1.14298520 -0.53135460 -169.02831201 -0.00003614 0.00000971 0.12D-07 0.21D-07 12.56 5 1 2 1.14298667 -0.53135512 -169.02831252 -0.00000051 -0.00000421 0.61D-09 0.13D-09 15.27 6 1 2 1.14298755 -0.53135537 -169.02831278 -0.00000025 0.00000012 0.42D-11 0.86D-11 17.97 Energies without level shift correction: 6 1 2 1.14298755 -0.48845911 -168.98541651 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00817728 0.00406062 Space S -0.15109945 0.06122948 Space P -0.32918238 0.07769745 ===================================== Analysis of CPU times by interactions ===================================== I S P I 20.1% S 15.8% 15.1% P 0.3% 43.4% 0.4% Initialization: 2.1% Other: 2.8% Total CPU: 18.0 seconds ===================================== gnormi= 1.00406062 gnorms= 0.06122948 gnormp= 0.07769745 gnorm= 1.14298755 ecorri= -0.00817728 ecorrs= -0.15109945 ecorrp= -0.32918238 ecorr= -0.53135537 Reference coefficients greater than 0.0500000 ============================================= 222222/\02200 0.6660961 2222222002/\0 -0.6660961 22222/20\2200 0.0909688 222222200/20\ -0.0909688 222222200/\20 0.0681432 22222/\202200 -0.0681432 222222/\0/2\0 -0.0611703 22222/2\02/\0 0.0611703 22222/\20/2\0 0.0547936 22222/2\0/\20 -0.0547936 222222/\00220 -0.0539181 2222202202/\0 0.0539181 22222/2\02200 0.0528327 222222200/2\0 -0.0528327 222222/0\2/\0 -0.0504459 222222/\02/0\ 0.0504459 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00406062 -0.00817728 0.51356448 Singles 0.06122948 -0.15109943 -0.32873785 Pairs 0.07769745 -0.32918233 -0.71618200 Total 1.14298755 -0.48845904 -0.53135537 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.49695741 Nuclear energy 76.84162663 Kinetic energy 169.05109000 One electron energy -378.32199382 Two electron energy 132.45205441 Virial quotient -0.99986526 Correlation energy -0.53135537 !RSPT2 STATE 2.1 Energy -169.028312776914 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.60125577 Dipole moment /Debye 0.00000000 0.00000000 -4.06971964 !RSPT expec <2.1|H|2.1> -168.969521023484 Correlation energy -0.54013431 !RSPT3 STATE 2.1 Energy -169.037091714442 ********************************************************************************************************************************** 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 12 28.39 500 610 700 1000 520 2100 2140 1001 2141 2143 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2144 2142 MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 156.53 74.13 72.55 2.29 7.40 0.02 REAL TIME * 160.10 SEC DISK USED * 873.59 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: 2 Number of reference states: 1 Roots: 2 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 2 -168.49695741 1 -168.51310546 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-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= 0.58D-02 FXMAX= 0.61D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.84162663 Core energy: -182.04835586 Zeroth-order valence energy: -12.13533355 Zeroth-order total energy: -117.34206278 First-order energy: -51.15489462 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 2 1.06205734 -0.01861720 -168.51557461 -0.01861720 -0.48256670 0.62D-01 0.78D-01 4.19 2 1 2 1.14300967 -0.53058361 -169.02754102 -0.51196641 0.00102557 0.12D-03 0.17D-03 6.92 3 1 2 1.14288363 -0.53131869 -169.02827610 -0.00073508 -0.00053533 0.23D-05 0.60D-06 9.65 4 1 2 1.14298529 -0.53135483 -169.02831223 -0.00003614 0.00000971 0.12D-07 0.21D-07 12.37 5 1 2 1.14298675 -0.53135534 -169.02831275 -0.00000051 -0.00000421 0.61D-09 0.13D-09 15.08 6 1 2 1.14298763 -0.53135559 -169.02831300 -0.00000025 0.00000012 0.42D-11 0.86D-11 17.79 Energies without level shift correction: 6 1 2 1.14298763 -0.48845930 -168.98541671 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00817731 0.00406063 Space S -0.15109963 0.06122959 Space P -0.32918237 0.07769742 ===================================== Analysis of CPU times by interactions ===================================== I S P I 19.6% S 15.9% 15.1% P 0.3% 43.7% 0.7% Initialization: 2.1% Other: 2.7% Total CPU: 17.8 seconds ===================================== gnormi= 1.00406063 gnorms= 0.06122959 gnormp= 0.07769742 gnorm= 1.14298763 ecorri= -0.00817731 ecorrs= -0.15109963 ecorrp= -0.32918237 ecorr= -0.53135559 Reference coefficients greater than 0.0500000 ============================================= 222222/0022\0 0.6660974 2222222/02\00 0.6660973 22222220/\200 0.0909704 22222/200220\ 0.0909704 2222222/0\/\0 0.0710517 222220/2022\0 -0.0592895 2222222/00\20 -0.0592895 22222/\/022\0 -0.0563029 222222/\/2\00 -0.0546957 222222/20\200 -0.0541773 22222/2002\20 -0.0541769 2222222/0\200 0.0528154 22222/20022\0 0.0528150 RESULTS FOR STATE 2.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00406063 -0.00817730 0.51356465 Singles 0.06122959 -0.15109961 -0.32873826 Pairs 0.07769742 -0.32918232 -0.71618199 Total 1.14298763 -0.48845923 -0.53135559 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.49695741 Nuclear energy 76.84162663 Kinetic energy 169.05108837 One electron energy -378.32199092 Two electron energy 132.45205129 Virial quotient -0.99986528 Correlation energy -0.53135559 !RSPT2 STATE 2.4 Energy -169.028312999918 Properties without orbital relaxation: !RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 -1.60123971 Dipole moment /Debye 0.00000000 0.00000000 -4.06967883 !RSPT expec <2.4|H|2.4> -168.969521155113 Correlation energy -0.54013450 !RSPT3 STATE 2.4 Energy -169.037091904979 ********************************************************************************************************************************** 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 12 28.39 500 610 700 1000 520 2100 2140 1001 2141 2143 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2144 2142 MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 229.74 73.22 74.13 72.55 2.29 7.40 0.02 REAL TIME * 234.46 SEC DISK USED * 873.59 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 -168.74669591 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.89D-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= 0.12D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.84162663 Core energy: -182.04835586 Zeroth-order valence energy: -8.29596785 Zeroth-order total energy: -113.50269709 First-order energy: -55.24399881 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 1.04592258 -0.01377677 -168.76047268 -0.01377677 -0.45018709 0.46D-01 0.72D-01 1.86 2 1 1 1.11979043 -0.48885239 -169.23554830 -0.47507562 0.00095647 0.82D-04 0.13D-03 4.59 3 1 1 1.11927187 -0.48934335 -169.23603925 -0.00049095 -0.00044455 0.10D-05 0.36D-06 7.33 4 1 1 1.11935913 -0.48937316 -169.23606906 -0.00002981 0.00000441 0.51D-08 0.58D-08 10.04 5 1 1 1.11935945 -0.48937329 -169.23606920 -0.00000014 -0.00000253 0.77D-10 0.44D-10 12.75 6 1 1 1.11936003 -0.48937346 -169.23606936 -0.00000016 0.00000002 0.89D-12 0.58D-12 15.46 Energies without level shift correction: 6 1 1 1.11936003 -0.45356545 -169.20026135 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00602174 0.00265203 Space S -0.13237846 0.04530051 Space P -0.31516525 0.07140749 ===================================== Analysis of CPU times by interactions ===================================== I S P I 7.4% S 18.3% 17.6% P 0.4% 50.1% 0.6% Initialization: 2.4% Other: 3.2% Total CPU: 15.5 seconds ===================================== gnormi= 1.00265203 gnorms= 0.04530051 gnormp= 0.07140749 gnorm= 1.11936003 ecorri= -0.00602174 ecorrs= -0.13237846 ecorrp= -0.31516525 ecorr= -0.48937346 Reference coefficients greater than 0.0500000 ============================================= 2222222002200 0.9329316 222222/\02/\0 -0.1268098 2222220202200 -0.1160640 2222222002020 -0.1160640 22222/\/\2200 0.1077495 222222200/\/\ 0.1077495 22222/2\02/0\ -0.0712197 222222/0\/2\0 -0.0712197 22222/2\0/2\0 -0.0703533 2222222000220 -0.0627691 2222202202200 -0.0627691 22222/20\/20\ -0.0569866 2222222000202 -0.0522523 2222202022200 -0.0522523 222222/0\2/0\ -0.0518050 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 0.00265203 -0.00602174 0.47637914 Singles 0.04530051 -0.13237845 -0.28565890 Pairs 0.07140749 -0.31516523 -0.68009370 Total 1.11936003 -0.45356542 -0.48937346 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.74669591 Nuclear energy 76.84162663 Kinetic energy 168.88179208 One electron energy -378.74997515 Two electron energy 132.67227916 Virial quotient -1.00209778 Correlation energy -0.48937346 !RSPT2 STATE 1.1 Energy -169.236069362331 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.49851445 Dipole moment /Debye 0.00000000 0.00000000 -3.80859437 !RSPT expec <1.1|H|1.1> -169.206017228737 Correlation energy -0.51414592 !RSPT3 STATE 1.1 Energy -169.260841828855 ********************************************************************************************************************************** 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 12 28.39 500 610 700 1000 520 2100 2140 1001 2141 2143 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2144 2142 MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 300.93 71.19 73.22 74.13 72.55 2.29 7.40 0.02 REAL TIME * 306.75 SEC DISK USED * 873.59 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: 2 Number of reference states: 1 Roots: 2 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 2 -168.49695741 1 -168.74669591 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.25D-01 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= 0.58D-02 FXMAX= 0.61D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.84162663 Core energy: -182.04835586 Zeroth-order valence energy: -8.07356968 Zeroth-order total energy: -113.28029892 First-order energy: -55.21665849 Diagonal Coupling coefficients finished. Storage: 5080905 words, CPU-Time: 0.23 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 2 1.05212569 -0.01563771 -168.51259511 -0.01563771 -0.46949332 0.52D-01 0.75D-01 4.52 2 1 2 1.12955118 -0.51318035 -169.01013776 -0.49754265 0.00094924 0.87D-04 0.14D-03 7.27 3 1 2 1.12939420 -0.51379871 -169.01075612 -0.00061836 -0.00045920 0.14D-05 0.39D-06 10.01 4 1 2 1.12947616 -0.51382745 -169.01078486 -0.00002874 0.00000716 0.56D-08 0.96D-08 12.76 5 1 2 1.12947710 -0.51382778 -169.01078519 -0.00000033 -0.00000304 0.16D-09 0.51D-10 15.50 6 1 2 1.12947770 -0.51382795 -169.01078536 -0.00000017 0.00000006 0.10D-11 0.16D-11 18.22 Energies without level shift correction: 6 1 2 1.12947770 -0.47498464 -168.97194205 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00758491 0.00341613 Space S -0.14276880 0.05149382 Space P -0.32463093 0.07456774 ===================================== Analysis of CPU times by interactions ===================================== I S P I 20.9% S 15.6% 15.0% P 0.3% 42.8% 0.7% Initialization: 2.0% Other: 2.6% Total CPU: 18.2 seconds ===================================== gnormi= 1.00341613 gnorms= 0.05149382 gnormp= 0.07456774 gnorm= 1.12947770 ecorri= -0.00758491 ecorrs= -0.14276880 ecorrp= -0.32463093 ecorr= -0.51382795 Reference coefficients greater than 0.0500000 ============================================= 222222/\02200 0.6660961 2222222002/\0 -0.6660961 22222/20\2200 0.0909688 222222200/20\ -0.0909688 222222200/\20 0.0681432 22222/\202200 -0.0681432 222222/\0/2\0 -0.0611703 22222/2\02/\0 0.0611703 22222/\20/2\0 0.0547936 22222/2\0/\20 -0.0547936 222222/\00220 -0.0539181 2222202202/\0 0.0539181 22222/2\02200 0.0528327 222222200/2\0 -0.0528327 222222/0\2/\0 -0.0504459 222222/\02/0\ 0.0504459 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00341613 -0.00758491 0.49741752 Singles 0.05149382 -0.14276879 -0.30888829 Pairs 0.07456774 -0.32463090 -0.70235718 Total 1.12947770 -0.47498460 -0.51382795 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.49695741 Nuclear energy 76.84162663 Kinetic energy 169.06071393 One electron energy -378.37780849 Two electron energy 132.52539651 Virial quotient -0.99970467 Correlation energy -0.51382795 !RSPT2 STATE 2.1 Energy -169.010785357639 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.61899213 Dipole moment /Debye 0.00000000 0.00000000 -4.11479802 !RSPT expec <2.1|H|2.1> -168.972553155718 Correlation energy -0.53717478 !RSPT3 STATE 2.1 Energy -169.034132189882 ********************************************************************************************************************************** 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 12 28.39 500 610 700 1000 520 2100 2140 1001 2141 2143 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2144 2142 MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 375.02 74.09 71.19 73.22 74.13 72.55 2.29 7.40 0.02 REAL TIME * 381.98 SEC DISK USED * 873.59 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: 2 Number of reference states: 1 Roots: 2 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 2 -168.49695741 1 -168.51310546 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-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= 0.58D-02 FXMAX= 0.61D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.84162663 Core energy: -182.04835586 Zeroth-order valence energy: -8.07357150 Zeroth-order total energy: -113.28030073 First-order energy: -55.21665667 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 2 1.05212578 -0.01563773 -168.51259514 -0.01563773 -0.46949349 0.52D-01 0.75D-01 3.81 2 1 2 1.12955127 -0.51318058 -169.01013799 -0.49754285 0.00094923 0.87D-04 0.14D-03 6.54 3 1 2 1.12939428 -0.51379894 -169.01075634 -0.00061835 -0.00045920 0.14D-05 0.39D-06 9.26 4 1 2 1.12947625 -0.51382768 -169.01078508 -0.00002874 0.00000716 0.56D-08 0.96D-08 11.97 5 1 2 1.12947718 -0.51382801 -169.01078541 -0.00000033 -0.00000304 0.16D-09 0.51D-10 14.68 6 1 2 1.12947778 -0.51382818 -169.01078558 -0.00000017 0.00000006 0.10D-11 0.16D-11 17.49 Energies without level shift correction: 6 1 2 1.12947778 -0.47498484 -168.97194225 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00758494 0.00341615 Space S -0.14276898 0.05149391 Space P -0.32463093 0.07456772 ===================================== Analysis of CPU times by interactions ===================================== I S P I 17.8% S 16.1% 15.3% P 0.3% 45.1% 0.6% Initialization: 2.1% Other: 2.7% Total CPU: 17.5 seconds ===================================== gnormi= 1.00341615 gnorms= 0.05149391 gnormp= 0.07456772 gnorm= 1.12947778 ecorri= -0.00758494 ecorrs= -0.14276898 ecorrp= -0.32463093 ecorr= -0.51382818 Reference coefficients greater than 0.0500000 ============================================= 222222/0022\0 0.6660974 2222222/02\00 0.6660973 22222220/\200 0.0909704 22222/200220\ 0.0909704 2222222/0\/\0 0.0710517 222220/2022\0 -0.0592895 2222222/00\20 -0.0592895 22222/\/022\0 -0.0563029 222222/\/2\00 -0.0546957 222222/20\200 -0.0541773 22222/2002\20 -0.0541769 2222222/0\200 0.0528154 22222/20022\0 0.0528150 RESULTS FOR STATE 2.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00341615 -0.00758493 0.49741770 Singles 0.05149391 -0.14276896 -0.30888868 Pairs 0.07456772 -0.32463090 -0.70235720 Total 1.12947778 -0.47498480 -0.51382818 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.49695741 Nuclear energy 76.84162663 Kinetic energy 169.06071258 One electron energy -378.37780617 Two electron energy 132.52539396 Virial quotient -0.99970468 Correlation energy -0.51382818 !RSPT2 STATE 2.4 Energy -169.010785582264 Properties without orbital relaxation: !RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 -1.61897652 Dipole moment /Debye 0.00000000 0.00000000 -4.11475835 !RSPT expec <2.4|H|2.4> -168.972553287310 Correlation energy -0.53717497 !RSPT3 STATE 2.4 Energy -169.034132378161 ********************************************************************************************************************************** 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 12 28.39 500 610 700 1000 520 2100 2140 1001 2141 2143 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2144 2142 MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 448.14 73.12 74.09 71.19 73.22 74.13 72.55 2.29 7.40 0.02 REAL TIME * 456.23 SEC DISK USED * 873.59 MB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -169.034132378161 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -169.03413238 -169.03413219 -169.26084183 -169.03709190 -169.03709171 -169.26078055 -168.49695741 ********************************************************************************************************************************** Molpro calculation terminated