Working directory : /state/partition1/1193461/molpro.kz7DRcD1y6/ Global scratch directory : /state/partition1/1193461/molpro.kz7DRcD1y6/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1193461/molpro.kz7DRcD1y6/ id : irsamc Nodes nprocs compute-14-5.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,acetone, CASPT3(4,4)/aug-cc-pVTZ 1A1 and triplet 1A1 calculation including sigma memory,2000,m file,2,acet_sa2cas4_avtz_3a1.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 0.18807702 C 0.00000000 2.42007545 -1.31764698 C 0.00000000 -2.42007545 -1.31764698 O 0.00000000 0.00000000 2.48269094 H 0.00000000 4.03690733 -0.05185132 H 0.00000000 -4.03690733 -0.05185132 H 1.66061256 2.48420530 -2.53995285 H -1.66061256 2.48420530 -2.53995285 H 1.66061256 -2.48420530 -2.53995285 H -1.66061256 -2.48420530 -2.53995285} BASIS=AVTZ INT {MULTI occ,9,3,5,1 closed,7,1,5,1 wf,32,1,0 wf,32,1,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,32,1,0} {RS3,shift=0.3 wf,32,1,2} {RS3,shift=0.3,ipea=0.25 wf,32,1,0} {RS3,shift=0.3,ipea=0.25 wf,32,1,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.10 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * acetone, CASPT3(4,4)/aug-cc-pVTZ 1A1 and triplet 1A1 calculation inclu 64 bit serial version DATE: 19-Dec-21 TIME: 11:46:06 ********************************************************************************************************************************** SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1 ********************************************************************************************************************************** Memory per process: 2000 MW Total memory per node: 2000 MW GA preallocation disabled GA check disabled Variable memory set to 2000.0 MW Permanent file 2 acet_sa2cas4_avtz_3a1.wfu assigned. Implementation=df Size= 20.02 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 = 32.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = -1.03668891 -0.41065936 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -1.26323991 _HOMO = 5.30000000 _EHOMO = -0.40853964 _LUMO = 3.20000000 _ELUMO = 0.15824380 _ENERGY(1:2) = -192.09525601 -191.86674444 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 119.67599834 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 02-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/ACETONE/molpro.xml _PGROUP = C2v _TIME = 14:26:04 _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) = 10.36916041 10.36916041 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -5.08528816 -5.08528816 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.02 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.02 REAL TIME * 0.19 SEC DISK USED * 31.50 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 O S aug-cc-pVTZ selected for orbital group 2 Library entry O P aug-cc-pVTZ selected for orbital group 2 Library entry O D aug-cc-pVTZ selected for orbital group 2 Library entry O 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 0.188077020 2 C 6.00 0.000000000 2.420075450 -1.317646980 3 C 6.00 0.000000000 -2.420075450 -1.317646980 4 O 8.00 0.000000000 0.000000000 2.482690940 5 H 1.00 0.000000000 4.036907330 -0.051851320 6 H 1.00 0.000000000 -4.036907330 -0.051851320 7 H 1.00 1.660612560 2.484205300 -2.539952850 8 H 1.00 -1.660612560 2.484205300 -2.539952850 9 H 1.00 1.660612560 -2.484205300 -2.539952850 10 H 1.00 -1.660612560 -2.484205300 -2.539952850 Bond lengths in Bohr (Angstrom) 1-2 2.850257874 1-3 2.850257874 1-4 2.294613920 2-5 2.053383545 2-7 2.062953793 ( 1.508291512) ( 1.508291512) ( 1.214257394) ( 1.086603777) ( 1.091668134) 2- 8 2.062953793 3- 6 2.053383545 3- 9 2.062953793 3-10 2.062953793 ( 1.091668134) ( 1.086603777) ( 1.091668134) ( 1.091668134) Bond angles 1-2-5 110.05401918 1-2-7 109.84031508 1-2-8 109.84031508 1-3-6 110.05401918 1- 3- 9 109.84031508 1- 3-10 109.84031508 2- 1- 3 116.22185467 2- 1- 4 121.88907267 3-1-4 121.88907267 5-2-7 109.92362820 5-2-8 109.92362820 6-3-9 109.92362820 6- 3-10 109.92362820 7- 2- 8 107.21440224 9- 3-10 107.21440224 NUCLEAR CHARGE: 32 NUMBER OF PRIMITIVE AOS: 430 NUMBER OF SYMMETRY AOS: 382 NUMBER OF CONTRACTIONS: 322 ( 107A1 + 68B1 + 91B2 + 56A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 4 ( 3A1 + 0B1 + 1B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 22 ( 9A1 + 4B1 + 7B2 + 2A2 ) NUCLEAR REPULSION ENERGY 119.67599834 Eigenvalues of metric 1 0.213E-04 0.419E-04 0.622E-04 0.841E-04 0.159E-03 0.296E-03 0.524E-03 0.822E-03 2 0.846E-04 0.602E-03 0.775E-03 0.120E-02 0.276E-02 0.371E-02 0.396E-02 0.499E-02 3 0.191E-04 0.282E-04 0.420E-04 0.108E-03 0.213E-03 0.476E-03 0.709E-03 0.836E-03 4 0.589E-04 0.322E-03 0.632E-03 0.797E-03 0.219E-02 0.290E-02 0.449E-02 0.499E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2099.773 MB (compressed) written to integral file ( 60.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 342348883. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31999848 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 433328582. AND WROTE 337816906. INTEGRALS IN 973 RECORDS. CPU TIME: 6.75 SEC, REAL TIME: 9.08 SEC SORT2 READ 337816906. AND WROTE 342348883. INTEGRALS IN 8010 RECORDS. CPU TIME: 4.06 SEC, REAL TIME: 5.31 SEC FILE SIZES: FILE 1: 2132.1 MBYTE, FILE 4: 4081.1 MBYTE, TOTAL: 6213.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1693.82 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 9 20.02 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 25.51 25.38 0.02 REAL TIME * 31.21 SEC DISK USED * 5.81 GB ********************************************************************************************************************************** PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019) Number of closed-shell orbitals: 14 ( 7 1 5 1 ) Number of active orbitals: 4 ( 2 2 0 0 ) Number of external orbitals: 304 ( 98 65 86 55 ) State symmetry 1 Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 12 (20 determinants, 36 intermediate states) State symmetry 2 Number of active electrons: 4 Spin symmetry=Triplet Space symmetry=1 Number of states: 1 Number of CSFs: 7 (8 determinants, 16 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 1578 ( 16 closed/active, 1236 closed/virtual, 0 active/active, 326 active/virtual ) Total number of variables: 1606 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 6 6 0 -191.98100023 -191.98100023 -0.00000000 0.00000005 0.00000000 0.00000000 0.36E-07 3.42 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.30E-10) Final energy: -191.98100023 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 0.99817 2.1 2.00000 0.00000 1 1 s 1.00045 3.1 2.00000 0.00000 2 1 s 1.00103 4.1 2.00000 0.00000 2 2 s 0.25611 4 2 s 0.82366 4 1 pz 0.29589 5.1 2.00000 0.00000 1 2 s 0.38093 2 2 s 0.66182 4 2 s -0.38309 7 1 s 0.37853 6.1 2.00000 0.00000 1 2 s -0.53841 1 1 pz 0.26146 2 2 s 0.27197 2 1 py 0.50861 5 1 s 0.39986 7 1 s 0.42187 7.1 2.00000 0.00000 2 1 pz 0.59715 2 1 py 0.26847 5 1 s 0.64801 5 3 s -0.29764 7 1 s -0.51490 8.1 1.00000 0.00000 1 2 s -0.38344 1 1 pz -0.58155 4 1 pz 0.74474 9.1 1.00000 0.00000 1 2 s -0.95515 1 4 s -0.58905 1 5 s -1.06968 1 1 pz -1.15842 2 4 s 0.28721 2 5 s 0.45638 4 2 s 0.70830 4 4 s 0.62421 4 5 s 0.65447 4 1 pz -1.23177 1.2 2.00000 0.00000 2 1 px 0.63241 7 1 s 0.80807 7 3 s -0.39494 2.2 1.00000 0.00000 1 1 px 0.54058 4 1 px 0.72397 3.2 1.00000 0.00000 1 1 px 0.83258 4 1 px -0.71463 7 1 s -0.28519 1.3 2.00000 0.00000 2 1 s 1.00030 2.3 2.00000 0.00000 1 1 py 0.26630 2 2 s 0.79258 5 1 s 0.36492 7 1 s 0.46866 3.3 2.00000 0.00000 1 1 py 0.41838 2 4 s -0.25955 2 1 pz 0.40433 4 1 py 0.58726 7 1 s -0.44521 4.3 2.00000 0.00000 2 1 py 0.47353 2 1 pz 0.44224 4 1 py -0.29929 5 1 s 0.72774 5 3 s -0.42603 7 1 s -0.39851 5.3 2.00000 0.00000 1 1 py -0.40466 2 4 s 0.36946 2 1 py 0.49189 2 1 pz -0.31609 4 1 py 0.66364 1.4 2.00000 0.00000 2 1 px 0.67087 7 1 s 0.85944 7 3 s -0.35803 CI Coefficients of symmetry 1 (Singlet) ======================================= 20 20 0.97683557 20 02 -0.17504163 02 20 -0.06475622 ab ba 0.05571392 ba ab 0.05571392 Energy: -192.09525602 CI Coefficients of symmetry 1 (Triplet) ======================================= 20 aa 0.99599156 02 aa -0.07352457 Energy: -191.86674444 Results for state 1.1 Singlet ============================= !MCSCF STATE 1.1 Singlet Energy -192.095256015385 Nuclear energy 119.67599834 Kinetic energy 191.99423984 One electron energy -497.54106276 Two electron energy 185.76980841 Virial ratio 2.00052614 !MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -1.03668898 Dipole moment /Debye 0.00000000 0.00000000 -2.63482797 Results for state 1.1 Triplet ============================= !MCSCF STATE 1.1 Triplet Energy -191.866744441729 Nuclear energy 119.67599834 Kinetic energy 192.43767303 One electron energy -497.25999783 Two electron energy 185.71725505 Virial ratio 1.99703318 !MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -0.41065937 Dipole moment /Debye 0.00000000 0.00000000 -1.04372365 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 Singlet|DMZ|1.1 Singlet> -1.036688977704 au = -2.634827971953 Debye !MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -0.410659374721 au = -1.043723653603 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.58119 4 1 s 0.99817 2.1 2.00000 -11.27531 1 1 s 1.00045 3.1 2.00000 -11.22197 2 1 s 1.00103 4.1 2.00000 -1.15038 2 2 s 0.25611 4 2 s 0.82366 4 1 pz 0.29589 5.1 2.00000 -1.02490 1 2 s 0.38093 2 2 s 0.66182 4 2 s -0.38309 7 1 s 0.37853 6.1 2.00000 -0.69981 1 2 s -0.53841 1 1 pz 0.26146 2 2 s 0.27197 2 1 py 0.50861 5 1 s 0.39986 7 1 s 0.42187 7.1 2.00000 -0.58146 2 1 pz 0.59715 2 1 py 0.26847 5 1 s 0.64801 5 3 s -0.29764 7 1 s -0.51490 8.1 1.98351 -0.92410 1 2 s -0.38248 1 1 pz -0.58039 4 1 pz 0.74597 9.1 0.01663 1.03365 1 2 s -0.95553 1 4 s -0.58890 1 5 s -1.06954 1 1 pz -1.15900 2 4 s 0.28716 2 5 s 0.45631 4 2 s 0.70807 4 4 s 0.62431 4 5 s 0.65445 4 1 pz -1.23102 1.2 2.00000 -0.59374 2 1 px 0.63241 7 1 s 0.80807 7 3 s -0.39494 2.2 1.46136 -0.41949 1 1 px 0.49054 4 1 px 0.76486 3.2 0.53851 0.09859 1 1 px 0.86301 4 1 px -0.67069 7 1 s -0.29691 1.3 2.00000 -11.22199 2 1 s 1.00030 2.3 2.00000 -0.95368 1 1 py 0.26630 2 2 s 0.79258 5 1 s 0.36492 7 1 s 0.46866 3.3 2.00000 -0.65012 1 1 py 0.41838 2 4 s -0.25955 2 1 pz 0.40433 4 1 py 0.58726 7 1 s -0.44521 4.3 2.00000 -0.53014 2 1 py 0.47353 2 1 pz 0.44224 4 1 py -0.29929 5 1 s 0.72774 5 3 s -0.42603 7 1 s -0.39851 5.3 2.00000 -0.42970 1 1 py -0.40466 2 4 s 0.36946 2 1 py 0.49189 2 1 pz -0.31609 4 1 py 0.66364 1.4 2.00000 -0.54617 2 1 px 0.67087 7 1 s 0.85944 7 3 s -0.35803 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 (Singlet) ======================================= 20 20 0.97245986 20 02 -0.17071606 20 ba -0.07063646 20 ab 0.07063646 02 20 -0.06434144 ba ab 0.05479061 ab ba 0.05479061 Energy: -192.09525602 CI Coefficients of symmetry 1 (Triplet) ======================================= 20 aa 0.99602062 02 aa -0.07355363 Energy: -191.86674444 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1746.05 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.02 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 31.42 5.91 25.38 0.02 REAL TIME * 37.86 SEC DISK USED * 5.81 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 32 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 11 conf 12 CSFs N elec internal: 729 conf 1040 CSFs N-1 el internal: 1086 conf 2550 CSFs N-2 el internal: 775 conf 2716 CSFs Number of electrons in valence space: 24 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 10 ( 4 1 4 1 ) Number of active orbitals: 4 ( 2 2 0 0 ) Number of external orbitals: 304 ( 98 65 86 55 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.51 sec, npass= 1 Memory used: 3.09 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -192.09525602 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.73D-03 Number of N-2 electron functions: 196 Number of N-1 electron functions: 2550 Number of internal configurations: 282 Number of singly external configurations: 194088 Number of doubly external configurations: 2285720 Total number of contracted configurations: 2480090 Total number of uncontracted configurations: 31963682 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.35D+00 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.67599834 Core energy: -208.57253036 Zeroth-order valence energy: -17.06153498 Zeroth-order total energy: -105.95806700 First-order energy: -86.13718902 Diagonal Coupling coefficients finished. Storage: 402009 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 283554 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 1.02526305 -0.00757892 -192.10283493 -0.00757892 -0.62974237 0.25D-01 0.13D+00 3.62 2 1 1 1.15800099 -0.68066117 -192.77591718 -0.67308225 -0.00048904 0.30D-03 0.20D-03 3.84 3 1 1 1.15937852 -0.68299167 -192.77824768 -0.00233050 -0.00137716 0.13D-04 0.35D-05 4.06 4 1 1 1.15962374 -0.68312603 -192.77838204 -0.00013436 0.00000062 0.51D-06 0.23D-06 4.29 5 1 1 1.15967164 -0.68314317 -192.77839919 -0.00001715 -0.00004641 0.33D-07 0.94D-08 4.51 6 1 1 1.15967920 -0.68314566 -192.77840167 -0.00000249 -0.00000033 0.19D-08 0.65D-09 4.74 7 1 1 1.15968148 -0.68314629 -192.77840231 -0.00000063 -0.00000218 0.14D-09 0.38D-10 4.97 8 1 1 1.15968182 -0.68314637 -192.77840239 -0.00000008 -0.00000004 0.10D-10 0.28D-11 5.19 Energies without level shift correction: 8 1 1 1.15968182 -0.63524183 -192.73049784 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00394212 0.00166385 Space S -0.08455498 0.02586808 Space P -0.54674472 0.13214988 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.2% S 1.9% 1.0% P 0.4% 16.6% 7.5% Initialization: 68.8% Other: 3.7% Total CPU: 5.2 seconds ===================================== gnormi= 1.00166385 gnorms= 0.02586808 gnormp= 0.13214988 gnorm= 1.15968182 ecorri= -0.00394212 ecorrs= -0.08455498 ecorrp= -0.54674472 ecorr= -0.68314637 Reference coefficients greater than 0.0500000 ============================================= 22222022022222 0.9724599 22222020222222 -0.1707161 2222202/\22222 0.0998950 2222/\2/\22222 -0.0907608 22220222022222 -0.0643414 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 0.00166385 -0.00394211 0.67466739 Singles 0.02586808 -0.08455489 -0.18186270 Pairs 0.13214988 -0.54674465 -1.17595106 Total 1.15968182 -0.63524165 -0.68314637 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.09525602 Nuclear energy 119.67599834 Kinetic energy 192.37607530 One electron energy -497.17472137 Two electron energy 184.72032064 Virial quotient -1.00209136 Correlation energy -0.68314637 !RSPT2 STATE 1.1 Energy -192.778402385623 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.02526190 Dipole moment /Debye 0.00000000 0.00000000 -2.60578515 !RSPT expec <1.1|H|1.1> -192.711489337888 Correlation energy -0.71463460 !RSPT3 STATE 1.1 Energy -192.809890619083 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1746.05 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.02 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 45.76 14.34 5.91 25.38 0.02 REAL TIME * 53.44 SEC DISK USED * 5.81 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Triplet Number of electrons: 32 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 5 conf 7 CSFs N elec internal: 683 conf 1305 CSFs N-1 el internal: 846 conf 3414 CSFs N-2 el internal: 405 conf 3712 CSFs Number of electrons in valence space: 24 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 10 ( 4 1 4 1 ) Number of active orbitals: 4 ( 2 2 0 0 ) Number of external orbitals: 304 ( 98 65 86 55 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -191.86674444 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.46D+00 Number of N-2 electron functions: 192 Number of N-1 electron functions: 3414 Number of internal configurations: 303 Number of singly external configurations: 259142 Number of doubly external configurations: 2236612 Total number of contracted configurations: 2496057 Total number of uncontracted configurations: 43608289 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.35D+00 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.67599834 Core energy: -208.57253036 Zeroth-order valence energy: -16.47432692 Zeroth-order total energy: -105.37085894 First-order energy: -86.49588550 Diagonal Coupling coefficients finished. Storage: 385254 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 287185 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 1.02639040 -0.00791712 -191.87466156 -0.00791712 -0.63465746 0.26D-01 0.14D+00 0.14 2 1 1 1.16381658 -0.68591653 -192.55266097 -0.67799941 -0.00040285 0.42D-03 0.19D-03 0.39 3 1 1 1.16490264 -0.68838410 -192.55512854 -0.00246757 -0.00157857 0.19D-04 0.43D-05 0.64 4 1 1 1.16517768 -0.68854247 -192.55528691 -0.00015837 0.00000928 0.98D-06 0.28D-06 0.90 5 1 1 1.16524719 -0.68856708 -192.55531153 -0.00002461 -0.00006061 0.70D-07 0.13D-07 1.15 6 1 1 1.16525610 -0.68856995 -192.55531439 -0.00000287 0.00000034 0.57D-08 0.94D-09 1.41 7 1 1 1.16525970 -0.68857107 -192.55531551 -0.00000112 -0.00000313 0.53D-09 0.59D-10 1.66 8 1 1 1.16526010 -0.68857117 -192.55531561 -0.00000010 0.00000003 0.57D-10 0.49D-11 1.93 Energies without level shift correction: 8 1 1 1.16526010 -0.63899314 -192.50573758 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00287202 0.00172798 Space S -0.08512984 0.02750919 Space P -0.55099128 0.13602293 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.0% S 5.7% 4.7% P 1.0% 55.4% 19.2% Initialization: 4.1% Other: 8.8% Total CPU: 1.9 seconds ===================================== gnormi= 1.00172798 gnorms= 0.02750919 gnormp= 0.13602293 gnorm= 1.16526010 ecorri= -0.00287202 ecorrs= -0.08512984 ecorrp= -0.55099128 ecorr= -0.68857117 Reference coefficients greater than 0.0500000 ============================================= 2222202//22222 0.9960206 2222022//22222 -0.0735536 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 0.00172798 -0.00287200 0.68238121 Singles 0.02750919 -0.08512968 -0.18346957 Pairs 0.13602293 -0.55099120 -1.18748280 Total 1.16526010 -0.63899288 -0.68857117 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -191.86674444 Nuclear energy 119.67599834 Kinetic energy 192.86868687 One electron energy -496.89461148 Two electron energy 184.66329754 Virial quotient -0.99837521 Correlation energy -0.68857117 !RSPT2 STATE 1.1 Energy -192.555315608868 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.41502408 Dipole moment /Debye 0.00000000 0.00000000 -1.05481689 !RSPT expec <1.1|H|1.1> -192.480017719805 Correlation energy -0.71462292 !RSPT3 STATE 1.1 Energy -192.581367359194 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1746.05 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.02 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 57.27 11.51 14.34 5.91 25.38 0.02 REAL TIME * 65.87 SEC DISK USED * 5.81 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 32 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 11 conf 12 CSFs N elec internal: 729 conf 1040 CSFs N-1 el internal: 1086 conf 2550 CSFs N-2 el internal: 775 conf 2716 CSFs Number of electrons in valence space: 24 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 10 ( 4 1 4 1 ) Number of active orbitals: 4 ( 2 2 0 0 ) Number of external orbitals: 304 ( 98 65 86 55 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -192.09525602 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.73D-03 Number of N-2 electron functions: 196 Number of N-1 electron functions: 2550 Number of internal configurations: 282 Number of singly external configurations: 194088 Number of doubly external configurations: 2285720 Total number of contracted configurations: 2480090 Total number of uncontracted configurations: 31963682 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.35D+00 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.67599834 Core energy: -208.57253036 Zeroth-order valence energy: -11.10908787 Zeroth-order total energy: -100.00561990 First-order energy: -92.08963612 Diagonal Coupling coefficients finished. Storage: 402009 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 283554 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 1.02425941 -0.00727782 -192.10253384 -0.00727782 -0.62828263 0.24D-01 0.13D+00 0.14 2 1 1 1.15682040 -0.67891939 -192.77417540 -0.67164156 -0.00057286 0.28D-03 0.20D-03 0.36 3 1 1 1.15818337 -0.68120034 -192.77645635 -0.00228095 -0.00134257 0.12D-04 0.34D-05 0.59 4 1 1 1.15842620 -0.68133209 -192.77658810 -0.00013175 -0.00000346 0.46D-06 0.22D-06 0.81 5 1 1 1.15847267 -0.68134868 -192.77660470 -0.00001660 -0.00004474 0.28D-07 0.90D-08 1.04 6 1 1 1.15848021 -0.68135115 -192.77660717 -0.00000247 -0.00000057 0.16D-08 0.61D-09 1.28 7 1 1 1.15848239 -0.68135175 -192.77660777 -0.00000060 -0.00000207 0.11D-09 0.35D-10 1.50 8 1 1 1.15848272 -0.68135183 -192.77660785 -0.00000008 -0.00000006 0.76D-11 0.26D-11 1.72 Energies without level shift correction: 8 1 1 1.15848272 -0.63380702 -192.72906303 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00386445 0.00158482 Space S -0.08362991 0.02499635 Space P -0.54631265 0.13190156 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.2% S 5.2% 2.9% P 1.2% 50.6% 25.0% Initialization: 4.7% Other: 9.3% Total CPU: 1.7 seconds ===================================== gnormi= 1.00158482 gnorms= 0.02499635 gnormp= 0.13190156 gnorm= 1.15848272 ecorri= -0.00386445 ecorrs= -0.08362991 ecorrp= -0.54631265 ecorr= -0.68135183 Reference coefficients greater than 0.0500000 ============================================= 22222022022222 0.9724599 22222020222222 -0.1707161 2222202/\22222 0.0998950 2222/\2/\22222 -0.0907608 22220222022222 -0.0643414 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 0.00158482 -0.00386444 0.67304298 Singles 0.02499635 -0.08362982 -0.17980666 Pairs 0.13190156 -0.54631259 -1.17458815 Total 1.15848272 -0.63380685 -0.68135183 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.09525602 Nuclear energy 119.67599834 Kinetic energy 192.38173232 One electron energy -497.17349729 Two electron energy 184.72089111 Virial quotient -1.00205256 Correlation energy -0.68135183 !RSPT2 STATE 1.1 Energy -192.776607849404 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.02737684 Dipole moment /Debye 0.00000000 0.00000000 -2.61116044 !RSPT expec <1.1|H|1.1> -192.711774653707 Correlation energy -0.71422622 !RSPT3 STATE 1.1 Energy -192.809482230556 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1746.05 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.02 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 68.14 10.87 11.51 14.34 5.91 25.38 0.02 REAL TIME * 77.72 SEC DISK USED * 5.81 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Triplet Number of electrons: 32 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 5 conf 7 CSFs N elec internal: 683 conf 1305 CSFs N-1 el internal: 846 conf 3414 CSFs N-2 el internal: 405 conf 3712 CSFs Number of electrons in valence space: 24 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 10 ( 4 1 4 1 ) Number of active orbitals: 4 ( 2 2 0 0 ) Number of external orbitals: 304 ( 98 65 86 55 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -191.86674444 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.46D+00 Number of N-2 electron functions: 192 Number of N-1 electron functions: 3414 Number of internal configurations: 303 Number of singly external configurations: 259142 Number of doubly external configurations: 2236612 Total number of contracted configurations: 2496057 Total number of uncontracted configurations: 43608289 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.35D+00 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.67599834 Core energy: -208.57253036 Zeroth-order valence energy: -10.73095833 Zeroth-order total energy: -99.62749035 First-order energy: -92.23925409 Diagonal Coupling coefficients finished. Storage: 385254 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 287185 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 1.02310472 -0.00693142 -191.87367586 -0.00693142 -0.62868292 0.23D-01 0.13D+00 0.14 2 1 1 1.15841270 -0.67810825 -192.54485269 -0.67117683 -0.00045265 0.33D-03 0.18D-03 0.40 3 1 1 1.15925289 -0.68032662 -192.54707106 -0.00221837 -0.00144758 0.15D-04 0.38D-05 0.65 4 1 1 1.15950496 -0.68046922 -192.54721366 -0.00014260 -0.00000049 0.63D-06 0.24D-06 0.90 5 1 1 1.15956233 -0.68048955 -192.54723399 -0.00002033 -0.00005260 0.39D-07 0.11D-07 1.15 6 1 1 1.15957058 -0.68049227 -192.54723671 -0.00000272 -0.00000043 0.24D-08 0.69D-09 1.41 7 1 1 1.15957332 -0.68049303 -192.54723747 -0.00000076 -0.00000252 0.18D-09 0.41D-10 1.66 8 1 1 1.15957369 -0.68049312 -192.54723756 -0.00000009 -0.00000004 0.13D-10 0.30D-11 1.91 Energies without level shift correction: 8 1 1 1.15957369 -0.63262101 -192.49936545 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00256324 0.00120479 Space S -0.08167466 0.02403675 Space P -0.54838311 0.13433214 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.5% S 5.8% 5.8% P 0.5% 52.4% 19.4% Initialization: 5.2% Other: 10.5% Total CPU: 1.9 seconds ===================================== gnormi= 1.00120479 gnorms= 0.02403675 gnormp= 0.13433214 gnorm= 1.15957369 ecorri= -0.00256324 ecorrs= -0.08167466 ecorrp= -0.54838311 ecorr= -0.68049312 Reference coefficients greater than 0.0500000 ============================================= 2222202//22222 0.9960206 2222022//22222 -0.0735536 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 0.00120479 -0.00256323 0.67497852 Singles 0.02403675 -0.08167455 -0.17571028 Pairs 0.13433214 -0.54838304 -1.17976135 Total 1.15957369 -0.63262082 -0.68049312 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -191.86674444 Nuclear energy 119.67599834 Kinetic energy 192.86442790 One electron energy -496.89999434 Two electron energy 184.67675844 Virial quotient -0.99835537 Correlation energy -0.68049312 !RSPT2 STATE 1.1 Energy -192.547237559882 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.41346869 Dipole moment /Debye 0.00000000 0.00000000 -1.05086375 !RSPT expec <1.1|H|1.1> -192.481469573232 Correlation energy -0.71281912 !RSPT3 STATE 1.1 Energy -192.579563561138 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1746.05 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.02 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 79.66 11.51 10.87 11.51 14.34 5.91 25.38 0.02 REAL TIME * 90.24 SEC DISK USED * 5.81 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -192.579563561138 RS3 RS3 RS3 RS3 MULTI -192.57956356 -192.80948223 -192.58136736 -192.80989062 -191.86674444 ********************************************************************************************************************************** Molpro calculation terminated