Working directory : /state/partition1/1193462/molpro.UWFRkzKuAC/ Global scratch directory : /state/partition1/1193462/molpro.UWFRkzKuAC/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1193462/molpro.UWFRkzKuAC/ 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(6,5)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation including sigma memory,2000,m file,2,acet_sa2cas5_avtz_3au.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,7,1,4,1 wf,32,1,0 wf,32,4,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,32,1,0} {RS3,shift=0.3 wf,32,4,2} {RS3,shift=0.3,ipea=0.25 wf,32,1,0} {RS3,shift=0.3,ipea=0.25 wf,32,4,2} 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 * acetone, CASPT3(6,5)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation inclu 64 bit serial version DATE: 19-Dec-21 TIME: 11:50:56 ********************************************************************************************************************************** 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_sa2cas5_avtz_3au.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) = -1.06625922 -0.43787604 _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) = -192.09452264 -191.93039297 _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) = 14.56772672 14.56772672 _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 * 0.12 0.01 REAL TIME * 0.18 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: 6.82 SEC, REAL TIME: 9.16 SEC SORT2 READ 337816906. AND WROTE 342348883. INTEGRALS IN 8010 RECORDS. CPU TIME: 4.17 SEC, REAL TIME: 5.55 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 * 25.77 25.65 0.01 REAL TIME * 31.46 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: 13 ( 7 1 4 1 ) Number of active orbitals: 5 ( 2 2 1 0 ) Number of external orbitals: 304 ( 98 65 86 55 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 18 (28 determinants, 100 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=4 Number of states: 1 Number of CSFs: 12 (14 determinants, 50 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: 1582 ( 20 closed/active, 1150 closed/virtual, 0 active/active, 412 active/virtual ) Total number of variables: 1624 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 4 4 0 -192.01245780 -192.01245780 0.00000000 0.00000001 0.00000000 0.00000000 0.76E-08 3.32 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.46E-09) Final energy: -192.01245780 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 0.99823 2.1 2.00000 0.00000 1 1 s 1.00036 3.1 2.00000 0.00000 2 1 s 1.00099 4.1 2.00000 0.00000 4 2 s 0.84265 4 1 pz 0.27151 5.1 2.00000 0.00000 1 2 s 0.37701 2 2 s 0.67472 4 2 s -0.35790 7 1 s 0.38591 6.1 2.00000 0.00000 1 2 s -0.53930 1 1 pz 0.25632 2 2 s 0.26879 2 1 py 0.51180 5 1 s 0.40482 7 1 s 0.41304 7.1 2.00000 0.00000 2 1 pz 0.60076 2 1 py 0.26524 5 1 s 0.64433 5 3 s -0.29220 7 1 s -0.51817 8.1 1.00000 0.00000 1 2 s -0.36833 1 1 pz -0.58271 4 1 pz 0.76155 9.1 1.00000 0.00000 1 2 s -0.92811 1 4 s -0.54451 1 5 s -0.97889 1 1 pz -1.15748 2 4 s 0.27688 2 5 s 0.41490 4 2 s 0.66722 4 4 s 0.59330 4 5 s 0.62011 4 1 pz -1.24434 1.2 2.00000 0.00000 2 1 px 0.64090 7 1 s 0.82298 7 3 s -0.40495 2.2 1.00000 0.00000 1 1 px 0.47684 4 1 px 0.76727 3.2 1.00000 0.00000 1 1 px 0.86102 4 1 px -0.64913 7 1 s -0.30544 1.3 2.00000 0.00000 2 1 s 1.00032 2.3 2.00000 0.00000 1 1 py 0.25763 2 2 s 0.79989 5 1 s 0.36866 7 1 s 0.47290 3.3 2.00000 0.00000 1 1 py 0.46009 2 4 s -0.28427 2 1 pz 0.60631 7 1 s -0.58017 7 3 s 0.28140 4.3 2.00000 0.00000 1 1 py -0.38532 2 4 s 0.33185 2 1 py 0.64750 5 1 s 0.71621 5 3 s -0.35958 5.3 1.00000 0.00000 4 1 py 0.92037 1.4 2.00000 0.00000 2 1 px 0.67434 7 1 s 0.85934 7 3 s -0.35506 CI Coefficients of symmetry 1 ============================= 20 20 2 0.96977982 20 02 2 -0.16201115 20 ba 2 -0.09257658 20 ab 2 0.09257658 02 20 2 -0.06396378 ab ba 2 0.05430406 ba ab 2 0.05430406 Energy: -192.09452264 CI Coefficients of symmetry 4 ============================= 20 2a a 0.98335415 20 a2 a 0.14836974 02 2a a -0.06771461 Energy: -191.93039297 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -192.094522641415 Nuclear energy 119.67599834 Kinetic energy 192.01670017 One electron energy -497.57073333 Two electron energy 185.80021235 Virial ratio 2.00040529 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.06625920 Dipole moment /Debye 0.00000000 0.00000000 -2.70998306 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -191.930392967234 Nuclear energy 119.67599834 Kinetic energy 192.17259863 One electron energy -497.27736384 Two electron energy 185.67097254 Virial ratio 1.99873965 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.43787603 Dipole moment /Debye 0.00000000 0.00000000 -1.11289696 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> -1.066259200807 au = -2.709983059587 Debye !MCSCF expec <1.4|DMZ|1.4> -0.437876028896 au = -1.112896957521 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.58976 4 1 s 0.99823 2.1 2.00000 -11.26226 1 1 s 1.00036 3.1 2.00000 -11.22919 2 1 s 1.00099 4.1 2.00000 -1.18011 4 2 s 0.84265 4 1 pz 0.27151 5.1 2.00000 -1.02557 1 2 s 0.37701 2 2 s 0.67472 4 2 s -0.35790 7 1 s 0.38591 6.1 2.00000 -0.70067 1 2 s -0.53930 1 1 pz 0.25632 2 2 s 0.26879 2 1 py 0.51180 5 1 s 0.40482 7 1 s 0.41304 7.1 2.00000 -0.58407 2 1 pz 0.60076 2 1 py 0.26524 5 1 s 0.64433 5 3 s -0.29220 7 1 s -0.51817 8.1 1.98206 -0.88978 1 2 s -0.36687 1 1 pz -0.58089 4 1 pz 0.76351 9.1 0.01840 1.02561 1 2 s -0.92869 1 4 s -0.54428 1 5 s -0.97868 1 1 pz -1.15839 2 4 s 0.27679 2 5 s 0.41480 4 2 s 0.66690 4 4 s 0.59345 4 5 s 0.62007 4 1 pz -1.24314 1.2 2.00000 -0.58737 2 1 px 0.64090 7 1 s 0.82298 7 3 s -0.40495 2.2 1.94340 -0.54879 1 1 px 0.43451 4 1 px 0.79785 3.2 0.55659 0.08056 1 1 px 0.88314 4 1 px -0.61115 7 1 s -0.31049 1.3 2.00000 -11.22921 2 1 s 1.00032 2.3 2.00000 -0.95420 1 1 py 0.25763 2 2 s 0.79989 5 1 s 0.36866 7 1 s 0.47290 3.3 2.00000 -0.60655 1 1 py 0.46009 2 4 s -0.28427 2 1 pz 0.60631 7 1 s -0.58017 7 3 s 0.28140 4.3 2.00000 -0.51960 1 1 py -0.38532 2 4 s 0.33185 2 1 py 0.64750 5 1 s 0.71621 5 3 s -0.35958 5.3 1.49955 -0.35051 4 1 py 0.92037 1.4 2.00000 -0.54888 2 1 px 0.67434 7 1 s 0.85934 7 3 s -0.35506 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 ============================= 20 20 2 0.95803815 20 02 2 -0.15036129 20 ba 2 -0.14711332 20 ab 2 0.14711332 02 20 2 -0.06291732 ab ba 2 0.05239430 ba ab 2 0.05239430 Energy: -192.09452264 CI Coefficients of symmetry 4 ============================= 20 2a a 0.98946802 20 a2 a 0.10035636 02 2a a -0.06861053 Energy: -191.93039297 ********************************************************************************************************************************** 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 * 31.72 5.94 25.65 0.01 REAL TIME * 38.04 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: 17 conf 18 CSFs N elec internal: 990 conf 1445 CSFs N-1 el internal: 1626 conf 3738 CSFs N-2 el internal: 1197 conf 3848 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: 9 ( 4 1 3 1 ) Number of active orbitals: 5 ( 2 2 1 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: 2.55 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 -192.09452264 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-02 Number of N-2 electron functions: 196 Number of N-1 electron functions: 3738 Number of internal configurations: 390 Number of singly external configurations: 287942 Number of doubly external configurations: 2285720 Total number of contracted configurations: 2574052 Total number of uncontracted configurations: 45241746 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.34D+00 FXMAX= 0.28D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.67599834 Core energy: -208.57246013 Zeroth-order valence energy: -17.04757599 Zeroth-order total energy: -105.94403778 First-order energy: -86.15048486 Diagonal Coupling coefficients finished. Storage: 491568 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 288124 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 1.02638414 -0.00791524 -192.10243788 -0.00791524 -0.63205009 0.26D-01 0.13D+00 3.72 2 1 1 1.15814382 -0.68092269 -192.77544533 -0.67300745 0.00036051 0.41D-03 0.19D-03 4.01 3 1 1 1.15934084 -0.68324893 -192.77777157 -0.00232624 -0.00150168 0.17D-04 0.35D-05 4.30 4 1 1 1.15956150 -0.68337889 -192.77790153 -0.00012996 0.00003862 0.73D-06 0.23D-06 4.59 5 1 1 1.15961014 -0.68339642 -192.77791906 -0.00001753 -0.00005218 0.48D-07 0.89D-08 4.88 6 1 1 1.15961633 -0.68339849 -192.77792113 -0.00000207 0.00000172 0.31D-08 0.67D-09 5.17 7 1 1 1.15961874 -0.68339918 -192.77792182 -0.00000069 -0.00000252 0.25D-09 0.37D-10 5.46 8 1 1 1.15961898 -0.68339923 -192.77792188 -0.00000006 0.00000009 0.20D-10 0.29D-11 5.74 Energies without level shift correction: 8 1 1 1.15961898 -0.63551354 -192.73003618 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00313869 0.00129992 Space S -0.08575222 0.02628685 Space P -0.54662262 0.13203221 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.3% S 2.8% 1.2% P 0.3% 21.3% 7.1% Initialization: 63.6% Other: 3.3% Total CPU: 5.7 seconds ===================================== gnormi= 1.00129992 gnorms= 0.02628685 gnormp= 0.13203221 gnorm= 1.15961898 ecorri= -0.00313869 ecorrs= -0.08575222 ecorrp= -0.54662262 ecorr= -0.68339923 Reference coefficients greater than 0.0500000 ============================================= 22222022022222 0.9580381 2222202/\22222 0.2080497 22222020222222 -0.1503613 2222/\2/\22222 -0.0869025 22220222022222 -0.0629173 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 0.00129992 -0.00313869 0.67664866 Singles 0.02628685 -0.08575211 -0.18442712 Pairs 0.13203221 -0.54662256 -1.17562077 Total 1.15961898 -0.63551336 -0.68339923 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.09452264 Nuclear energy 119.67599834 Kinetic energy 192.38540760 One electron energy -497.19016343 Two electron energy 184.73624321 Virial quotient -1.00204025 Correlation energy -0.68339923 !RSPT2 STATE 1.1 Energy -192.777921876219 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.03380537 Dipole moment /Debye 0.00000000 0.00000000 -2.62749906 !RSPT expec <1.1|H|1.1> -192.711209199584 Correlation energy -0.71512146 !RSPT3 STATE 1.1 Energy -192.809644101804 ********************************************************************************************************************************** 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 * 47.48 15.76 5.94 25.65 0.01 REAL TIME * 55.05 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: 4 Triplet Number of electrons: 32 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 8 conf 12 CSFs N elec internal: 899 conf 1809 CSFs N-1 el internal: 1257 conf 5373 CSFs N-2 el internal: 628 conf 6089 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: 9 ( 4 1 3 1 ) Number of active orbitals: 5 ( 2 2 1 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 -191.93039297 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.46D-03 Number of N-2 electron functions: 195 Number of N-1 electron functions: 5373 Number of internal configurations: 466 Number of singly external configurations: 415557 Number of doubly external configurations: 2273443 Total number of contracted configurations: 2689466 Total number of uncontracted configurations: 71352615 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.28D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.67599834 Core energy: -208.57246013 Zeroth-order valence energy: -16.59957736 Zeroth-order total energy: -105.49603916 First-order energy: -86.43435381 Diagonal Coupling coefficients finished. Storage: 458178 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 291716 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 1.03540242 -0.01062073 -191.94101369 -0.01062073 -0.64485808 0.35D-01 0.13D+00 0.15 2 1 1 1.17212515 -0.70187302 -192.63226599 -0.69125229 -0.00028507 0.58D-03 0.17D-03 0.51 3 1 1 1.17338001 -0.70453002 -192.63492298 -0.00265700 -0.00161705 0.20D-04 0.40D-05 0.87 4 1 1 1.17367829 -0.70469259 -192.63508556 -0.00016257 0.00000554 0.10D-05 0.26D-06 1.24 5 1 1 1.17374515 -0.70471606 -192.63510903 -0.00002347 -0.00005726 0.58D-07 0.11D-07 1.61 6 1 1 1.17375488 -0.70471923 -192.63511220 -0.00000317 -0.00000002 0.43D-08 0.89D-09 1.98 7 1 1 1.17375829 -0.70472019 -192.63511316 -0.00000096 -0.00000281 0.30D-09 0.49D-10 2.35 8 1 1 1.17375877 -0.70472031 -192.63511328 -0.00000012 -0.00000002 0.27D-10 0.47D-11 2.72 Energies without level shift correction: 8 1 1 1.17375877 -0.65259268 -192.58298565 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00637246 0.00344083 Space S -0.10273211 0.03664051 Space P -0.54348812 0.13367743 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.7% S 6.6% 6.6% P 0.7% 59.2% 16.2% Initialization: 3.3% Other: 6.6% Total CPU: 2.7 seconds ===================================== gnormi= 1.00344083 gnorms= 0.03664051 gnormp= 0.13367743 gnorm= 1.17375877 ecorri= -0.00637246 ecorrs= -0.10273211 ecorrp= -0.54348812 ecorr= -0.70472031 Reference coefficients greater than 0.0500000 ============================================= 22222022/222/2 0.9894680 2222202/2222/2 0.1003564 22220222/222/2 -0.0686105 2222/\2/2222/2 0.0626278 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00344083 -0.00637244 0.69095714 Singles 0.03664051 -0.10273197 -0.22187609 Pairs 0.13367743 -0.54348805 -1.17380137 Total 1.17375877 -0.65259246 -0.70472031 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -191.93039297 Nuclear energy 119.67599834 Kinetic energy 192.62351899 One electron energy -496.90943367 Two electron energy 184.59832206 Virial quotient -1.00006019 Correlation energy -0.70472031 !RSPT2 STATE 1.4 Energy -192.635113279931 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.45970619 Dipole moment /Debye 0.00000000 0.00000000 -1.16838007 !RSPT expec <1.4|H|1.4> -192.546884635065 Correlation energy -0.72361253 !RSPT3 STATE 1.4 Energy -192.654005494286 ********************************************************************************************************************************** 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 * 61.23 13.75 15.76 5.94 25.65 0.01 REAL TIME * 69.69 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: 17 conf 18 CSFs N elec internal: 990 conf 1445 CSFs N-1 el internal: 1626 conf 3738 CSFs N-2 el internal: 1197 conf 3848 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: 9 ( 4 1 3 1 ) Number of active orbitals: 5 ( 2 2 1 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 -192.09452264 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-02 Number of N-2 electron functions: 196 Number of N-1 electron functions: 3738 Number of internal configurations: 390 Number of singly external configurations: 287942 Number of doubly external configurations: 2285720 Total number of contracted configurations: 2574052 Total number of uncontracted configurations: 45241746 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.34D+00 FXMAX= 0.28D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.67599834 Core energy: -208.57246013 Zeroth-order valence energy: -11.10481890 Zeroth-order total energy: -100.00128070 First-order energy: -92.09324195 Diagonal Coupling coefficients finished. Storage: 491568 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 288124 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 1.02488249 -0.00746475 -192.10198739 -0.00746475 -0.63005093 0.25D-01 0.13D+00 0.15 2 1 1 1.15667665 -0.67874486 -192.77326750 -0.67128011 0.00012157 0.35D-03 0.19D-03 0.43 3 1 1 1.15782979 -0.68098111 -192.77550376 -0.00223625 -0.00142882 0.14D-04 0.33D-05 0.72 4 1 1 1.15805607 -0.68110881 -192.77563146 -0.00012770 0.00002365 0.55D-06 0.22D-06 1.01 5 1 1 1.15810209 -0.68112530 -192.77564795 -0.00001649 -0.00004814 0.34D-07 0.82D-08 1.30 6 1 1 1.15810870 -0.68112748 -192.77565012 -0.00000217 0.00000076 0.20D-08 0.59D-09 1.59 7 1 1 1.15811092 -0.68112810 -192.77565074 -0.00000063 -0.00000224 0.14D-09 0.32D-10 1.88 8 1 1 1.15811119 -0.68112817 -192.77565081 -0.00000007 0.00000002 0.97D-11 0.25D-11 2.17 Energies without level shift correction: 8 1 1 1.15811119 -0.63369482 -192.72821746 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00307393 0.00124028 Space S -0.08451721 0.02514058 Space P -0.54610367 0.13173033 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.9% S 7.4% 4.1% P 0.9% 54.4% 19.8% Initialization: 4.1% Other: 8.3% Total CPU: 2.2 seconds ===================================== gnormi= 1.00124028 gnorms= 0.02514058 gnormp= 0.13173033 gnorm= 1.15811119 ecorri= -0.00307393 ecorrs= -0.08451721 ecorrp= -0.54610367 ecorr= -0.68112817 Reference coefficients greater than 0.0500000 ============================================= 22222022022222 0.9580381 2222202/\22222 0.2080497 22222020222222 -0.1503613 2222/\2/\22222 -0.0869025 22220222022222 -0.0629173 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 0.00124028 -0.00307392 0.67451997 Singles 0.02514058 -0.08451712 -0.18168690 Pairs 0.13173033 -0.54610362 -1.17396125 Total 1.15811119 -0.63369465 -0.68112817 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.09452264 Nuclear energy 119.67599834 Kinetic energy 192.39348145 One electron energy -497.19232846 Two electron energy 184.74067931 Virial quotient -1.00198639 Correlation energy -0.68112817 !RSPT2 STATE 1.1 Energy -192.775650813624 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.04004288 Dipole moment /Debye 0.00000000 0.00000000 -2.64335219 !RSPT expec <1.1|H|1.1> -192.711497952630 Correlation energy -0.71452604 !RSPT3 STATE 1.1 Energy -192.809048676575 ********************************************************************************************************************************** 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 * 73.56 12.33 13.75 15.76 5.94 25.65 0.01 REAL TIME * 82.88 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: 4 Triplet Number of electrons: 32 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 8 conf 12 CSFs N elec internal: 899 conf 1809 CSFs N-1 el internal: 1257 conf 5373 CSFs N-2 el internal: 628 conf 6089 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: 9 ( 4 1 3 1 ) Number of active orbitals: 5 ( 2 2 1 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 -191.93039297 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.46D-03 Number of N-2 electron functions: 195 Number of N-1 electron functions: 5373 Number of internal configurations: 466 Number of singly external configurations: 415557 Number of doubly external configurations: 2273443 Total number of contracted configurations: 2689466 Total number of uncontracted configurations: 71352615 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.28D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.67599834 Core energy: -208.57246013 Zeroth-order valence energy: -10.86106790 Zeroth-order total energy: -99.75752969 First-order energy: -92.17286327 Diagonal Coupling coefficients finished. Storage: 458178 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 291716 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 1.03012733 -0.00903820 -191.93943116 -0.00903820 -0.63660791 0.30D-01 0.13D+00 0.16 2 1 1 1.16432667 -0.69090241 -192.62129538 -0.68186421 -0.00038251 0.41D-03 0.16D-03 0.52 3 1 1 1.16526196 -0.69321198 -192.62360495 -0.00230957 -0.00142370 0.14D-04 0.34D-05 0.88 4 1 1 1.16552647 -0.69335259 -192.62374556 -0.00014061 -0.00000106 0.55D-06 0.20D-06 1.24 5 1 1 1.16557712 -0.69337044 -192.62376340 -0.00001785 -0.00004695 0.31D-07 0.82D-08 1.60 6 1 1 1.16558503 -0.69337300 -192.62376596 -0.00000256 -0.00000033 0.17D-08 0.56D-09 1.97 7 1 1 1.16558736 -0.69337365 -192.62376661 -0.00000065 -0.00000212 0.12D-09 0.29D-10 2.34 8 1 1 1.16558769 -0.69337373 -192.62376670 -0.00000008 -0.00000003 0.78D-11 0.22D-11 2.71 Energies without level shift correction: 8 1 1 1.16558769 -0.64369742 -192.57409039 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00578246 0.00270791 Space S -0.09743989 0.03114964 Space P -0.54047507 0.13173014 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.4% S 7.0% 6.3% P 0.7% 59.0% 17.0% Initialization: 3.7% Other: 5.9% Total CPU: 2.7 seconds ===================================== gnormi= 1.00270791 gnorms= 0.03114964 gnormp= 0.13173014 gnorm= 1.16558769 ecorri= -0.00578246 ecorrs= -0.09743989 ecorrp= -0.54047507 ecorr= -0.69337373 Reference coefficients greater than 0.0500000 ============================================= 22222022/222/2 0.9894680 2222202/2222/2 0.1003564 22220222/222/2 -0.0686105 2222/\2/2222/2 0.0626278 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00270791 -0.00578245 0.68091614 Singles 0.03114964 -0.09743979 -0.20991921 Pairs 0.13173014 -0.54047502 -1.16437066 Total 1.16558769 -0.64369726 -0.69337373 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -191.93039297 Nuclear energy 119.67599834 Kinetic energy 192.61667334 One electron energy -496.92107545 Two electron energy 184.62131042 Virial quotient -1.00003683 Correlation energy -0.69337373 !RSPT2 STATE 1.4 Energy -192.623766695717 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.45662951 Dipole moment /Debye 0.00000000 0.00000000 -1.16056042 !RSPT expec <1.4|H|1.4> -192.549755087541 Correlation energy -0.72192089 !RSPT3 STATE 1.4 Energy -192.652313855141 ********************************************************************************************************************************** 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 * 87.26 13.69 12.33 13.75 15.76 5.94 25.65 0.01 REAL TIME * 97.51 SEC DISK USED * 5.81 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -192.652313855141 RS3 RS3 RS3 RS3 MULTI -192.65231386 -192.80904868 -192.65400549 -192.80964410 -191.93039297 ********************************************************************************************************************************** Molpro calculation terminated