Working directory : /state/partition1/1192639/molpro.b8dxZeGh76/ Global scratch directory : /state/partition1/1192639/molpro.b8dxZeGh76/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1192639/molpro.b8dxZeGh76/ 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 ***,ketene, CASPT3(10,10)/aug-cc-pVTZ S0,1B1 calculation (complete valence pi active memory,2000,m file,2,ketene_sa2cas10_avtz_1b1.wfu GEOMTYP=xyz BOHR GEOMETRY={ 5 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 -2.44810151 C 0.00000000 0.00000000 0.03498545 O 0.00000000 0.00000000 2.23663914 H 0.00000000 1.77432079 -3.43705988 H 0.00000000 -1.77432079 -3.43705988} BASIS=AVTZ INT {MULTI occ,10,3,3,0 closed,5,0,1,0 wf,22,1,0 wf,22,2,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,22,1,0} {RS3,shift=0.3 wf,22,2,0} {RS3,shift=0.3,ipea=0.25 wf,22,1,0} {RS3,shift=0.3,ipea=0.25 wf,22,2,0} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * ketene, CASPT3(10,10)/aug-cc-pVTZ S0,1B1 calculation (complete valence 64 bit serial version DATE: 10-Dec-21 TIME: 14:34:06 ********************************************************************************************************************************** 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 ketene_sa2cas10_avtz_1b1.wfu assigned. Implementation=df Size= 21.67 MB PROGRAM * RESTART Reading variables from file 2 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 22.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = -0.42331762 -0.42240357 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.27356295 _HOMO = 2.20000000 _EHOMO = -0.27223838 _LUMO = 3.30000000 _ELUMO = 0.26618278 _ENERGY(1:2) = -151.92227286 -151.73057588 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -151.82642437 _ENUC = 58.50428779 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2142.20000000 _STATUS = 1.00000000 _DATE = 13-Oct-21 _LASTORB = MCSCF _PGROUP = C2v _TIME = 14:49:01 _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 7.18200050 7.18200050 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -3.45970300 -3.45970300 _SYM_CATION = 2.00000000 _TRDMX = -0.44763186 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.18 SEC DISK USED * 33.14 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 -2.448101510 2 C 6.00 0.000000000 0.000000000 0.034985450 3 O 8.00 0.000000000 0.000000000 2.236639140 4 H 1.00 0.000000000 1.774320790 -3.437059880 5 H 1.00 0.000000000 -1.774320790 -3.437059880 Bond lengths in Bohr (Angstrom) 1-2 2.483086960 1-4 2.031318026 1-5 2.031318026 2-3 2.201653690 ( 1.313993032) ( 1.074927208) ( 1.074927208) ( 1.165064959) Bond angles 1-2-3 180.00000000 2-1-4 119.13411194 2-1-5 119.13411194 4-1-5 121.73177611 NUCLEAR CHARGE: 22 NUMBER OF PRIMITIVE AOS: 255 NUMBER OF SYMMETRY AOS: 224 NUMBER OF CONTRACTIONS: 184 ( 73A1 + 40B1 + 49B2 + 22A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 3 ( 3A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 14 ( 7A1 + 3B1 + 4B2 + 0A2 ) NUCLEAR REPULSION ENERGY 58.50428779 Eigenvalues of metric 1 0.332E-04 0.349E-04 0.858E-04 0.400E-03 0.726E-03 0.818E-03 0.108E-02 0.142E-02 2 0.120E-02 0.277E-02 0.541E-02 0.825E-02 0.105E-01 0.153E-01 0.280E-01 0.365E-01 3 0.747E-04 0.234E-03 0.759E-03 0.241E-02 0.303E-02 0.354E-02 0.400E-02 0.622E-02 4 0.541E-02 0.102E-01 0.190E-01 0.667E-01 0.989E-01 0.188E+00 0.231E+00 0.267E+00 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 221.774 MB (compressed) written to integral file ( 59.9%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 37398346. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15999475 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 46269082. AND WROTE 34593670. INTEGRALS IN 100 RECORDS. CPU TIME: 0.68 SEC, REAL TIME: 0.91 SEC SORT2 READ 34593670. AND WROTE 37398346. INTEGRALS IN 846 RECORDS. CPU TIME: 0.54 SEC, REAL TIME: 0.70 SEC FILE SIZES: FILE 1: 252.6 MBYTE, FILE 4: 419.5 MBYTE, TOTAL: 672.1 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 205.34 500 700 610 900 950 970 1002 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 3.97 3.84 0.01 REAL TIME * 4.92 SEC DISK USED * 662.65 MB ********************************************************************************************************************************** PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019) Number of closed-shell orbitals: 6 ( 5 0 1 0 ) Number of active orbitals: 10 ( 5 3 2 0 ) Number of external orbitals: 168 ( 63 37 46 22 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 5072 (16072 determinants, 63504 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=2 Number of states: 1 Number of CSFs: 4924 (16072 determinants, 63504 intermediate states) Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2142.2 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: 906 ( 27 closed/active, 361 closed/virtual, 0 active/active, 518 active/virtual ) Total number of variables: 33050 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 19 53 0 -151.82642437 -151.82642437 -0.00000000 0.00007670 0.00000000 0.00000001 0.40E-07 1.03 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.73E-08) Final energy: -151.82642437 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99815 2.1 2.00000 0.00000 2 1 s 1.00036 3.1 2.00000 0.00000 1 1 s 1.00027 4.1 2.00000 0.00000 3 2 s 0.94589 3 1 pz 0.29293 5.1 2.00000 0.00000 1 2 s 0.72791 1 1 pz -0.31842 4 1 s 0.71954 4 3 s -0.32086 6.1 1.00000 0.00000 1 2 s -0.29735 1 1 pz -0.55107 2 2 s -0.78605 2 1 pz 0.38678 7.1 1.00000 0.00000 2 2 s -0.37253 2 1 pz -0.66012 2 3 pz 0.28118 3 1 pz 0.75918 8.1 1.00000 0.00000 1 2 s -0.27197 1 5 s 2.39770 1 4 pz 0.99698 2 4 s -0.35758 2 5 s -2.94974 2 4 pz 0.81149 3 5 s 0.37832 3 4 pz -0.25299 4 4 s 1.04754 9.1 1.00000 0.00000 1 2 s -0.35414 1 4 s 0.43372 1 5 s -0.73571 1 1 pz -0.55424 1 4 pz -0.27465 2 2 s 1.24125 2 5 s 1.17571 2 1 pz 0.55848 3 2 s -0.56808 3 4 s -0.41286 3 5 s -0.55831 3 1 pz 1.15710 3 3 pz -0.27707 10.1 1.00000 0.00000 1 2 s 0.81249 1 4 s -0.53373 1 5 s -0.45563 1 1 pz 1.06093 1 2 pz 0.30028 2 2 s -0.61375 2 5 s 0.62733 2 1 pz 1.76414 3 2 s -0.34637 3 4 s -0.51533 3 5 s -0.54491 3 1 pz 0.64351 4 2 s 0.45608 4 3 s 0.59493 1.2 1.00000 0.00000 2 1 px 0.55881 3 1 px 0.72802 2.2 1.00000 0.00000 1 1 px 0.69947 2 1 px 0.29449 3 1 px -0.49213 3.2 1.00000 0.00000 1 1 px -0.65178 2 1 px 0.96556 3 1 px -0.91078 3 3 px 0.29650 1.3 2.00000 0.00000 1 1 py 0.69030 4 1 s 0.83692 4 3 s -0.43974 2.3 1.00000 0.00000 2 1 py 0.50584 3 1 py 0.79310 3.3 1.00000 0.00000 1 3 d1- -0.25209 2 1 py 0.95422 3 1 py -1.08375 3 3 py 0.28377 4 3 s -0.54262 CI Coefficients of symmetry 1 ============================= 22000 220 20 0.96431845 22000 220 02 -0.11310979 22000 202 20 -0.08998064 22000 022 20 -0.05544395 22000 a2b ba 0.05300935 22000 b2a ab 0.05300935 Energy: -151.92227286 CI Coefficients of symmetry 2 ============================= 22a00 2b0 20 0.67742256 22b00 2a0 20 -0.67742256 22a00 2b0 02 -0.07848843 22b00 2a0 02 0.07848843 22a00 bab 20 -0.05493021 22b00 aba 20 -0.05493021 22a00 0b2 20 -0.05320756 22b00 0a2 20 0.05320756 Energy: -151.73057588 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -151.922272859748 Nuclear energy 58.50428779 Kinetic energy 152.44862657 One electron energy -322.59298133 Two electron energy 112.16642067 Virial ratio 1.99654734 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.42331763 Dipole moment /Debye 0.00000000 0.00000000 -1.07596609 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -151.730575878815 Nuclear energy 58.50428779 Kinetic energy 151.19155901 One electron energy -318.00174813 Two electron energy 107.76688446 Virial ratio 2.00356513 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.42240360 Dipole moment /Debye 0.00000000 0.00000000 -1.07364286 State-averaged charge density matrix saved on record 2142.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMZ|1.1> -0.423317627868 au = -1.075966087674 Debye !MCSCF expec <1.2|DMZ|1.2> -0.422403598690 au = -1.073642857235 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMX|1.2> -0.447631848335 au = -1.137766671795 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.70957 3 1 s 0.99815 2.1 2.00000 -11.40686 2 1 s 1.00036 3.1 2.00000 -11.29871 1 1 s 1.00027 4.1 2.00000 -1.27819 3 2 s 0.94589 3 1 pz 0.29293 5.1 2.00000 -0.91171 1 2 s 0.72791 1 1 pz -0.31842 4 1 s 0.71954 4 3 s -0.32086 6.1 1.97963 -1.09674 2 2 s -0.77987 2 1 pz -0.27247 3 1 pz 0.67833 7.1 1.98159 -0.90658 1 2 s -0.31378 1 1 pz -0.55701 2 2 s -0.38012 2 1 pz 0.71759 3 1 pz -0.36946 8.1 0.50048 0.00767 1 2 s -0.25676 1 5 s 2.41502 1 4 pz 1.00418 2 4 s -0.36211 2 5 s -2.97850 2 4 pz 0.81688 3 5 s 0.39105 3 4 pz -0.25577 4 4 s 1.05411 9.1 0.02422 0.64172 1 2 s -0.65507 1 4 s 0.61452 1 5 s -0.42615 1 1 pz -0.93064 2 2 s 1.38367 2 5 s 0.74593 3 2 s -0.38792 3 5 s -0.28523 3 1 pz 0.80665 3 3 pz -0.25380 4 2 s -0.34206 4 3 s -0.38011 10.1 0.01378 1.27145 1 2 s 0.60394 1 4 s -0.31678 1 5 s -0.69526 1 1 pz 0.75432 1 2 pz 0.28223 2 5 s 1.02401 2 1 pz 1.84021 3 2 s -0.54447 3 4 s -0.63695 3 5 s -0.71938 3 1 pz 1.05081 4 2 s 0.34911 4 3 s 0.48426 1.2 1.95831 -0.68074 2 1 px 0.52489 3 1 px 0.76976 2.2 1.48884 -0.33097 1 1 px 0.70113 2 1 px 0.33608 3 1 px -0.46132 3.2 0.05241 0.32645 1 1 px -0.65723 2 1 px 0.97100 3 1 px -0.89240 3 3 px 0.29591 1.3 2.00000 -0.67046 1 1 py 0.69030 4 1 s 0.83692 4 3 s -0.43974 2.3 1.94584 -0.65041 2 1 py 0.49030 3 1 py 0.81057 3.3 0.05489 0.27868 1 3 d1- -0.25304 2 1 py 0.96229 3 1 py -1.07075 3 3 py 0.28311 4 3 s -0.54427 Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 22000 220 20 0.96364933 22000 220 02 -0.11280710 22000 202 20 -0.08953255 22000 022 20 -0.05597828 22000 a2b ba 0.05438590 22000 b2a ab 0.05438590 Energy: -151.92227286 CI Coefficients of symmetry 2 ============================= 22a00 2b0 20 0.67536834 22b00 2a0 20 -0.67536834 22a00 2b0 02 -0.07862031 22b00 2a0 02 0.07862031 22a00 0b2 20 -0.05242642 22b00 0a2 20 0.05242642 22a00 bab 20 -0.05038327 22b00 aba 20 -0.05038327 Energy: -151.73057588 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 219.62 500 700 610 900 950 970 1002 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 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 5.60 1.63 3.84 0.01 REAL TIME * 6.70 SEC DISK USED * 662.65 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: 22 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 2522 conf 5072 CSFs N elec internal: 74593 conf 248094 CSFs N-1 el internal: 74329 conf 407814 CSFs N-2 el internal: 41457 conf 348228 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 3 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 10 ( 5 3 2 0 ) Number of external orbitals: 168 ( 63 37 46 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.31 sec, npass= 1 Memory used: 0.95 MW Number of p-space configurations: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -151.92227286 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 407814 Number of internal configurations: 63000 Number of singly external configurations: 18119300 Number of doubly external configurations: 618909 Total number of contracted configurations: 18801209 Total number of uncontracted configurations: 1309124464 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.31D+00 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 58.50428779 Core energy: -151.57024855 Zeroth-order valence energy: -11.62177335 Zeroth-order total energy: -104.68773411 First-order energy: -47.23453875 Diagonal Coupling coefficients finished. Storage:21574339 words, CPU-Time: 1.67 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4491059 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 1.03401427 -0.01020428 -151.93247714 -0.01020428 -0.37579267 0.34D-01 0.56D-01 8.72 2 1 1 1.09097295 -0.40231847 -152.32459133 -0.39211419 -0.00008587 0.79D-03 0.42D-03 18.26 3 1 1 1.09015002 -0.40564977 -152.32792263 -0.00333130 -0.00225892 0.28D-04 0.11D-04 27.76 4 1 1 1.09077434 -0.40594364 -152.32821650 -0.00029387 0.00004675 0.12D-05 0.41D-06 37.23 5 1 1 1.09082488 -0.40596316 -152.32823601 -0.00001951 -0.00006964 0.55D-07 0.21D-07 46.66 6 1 1 1.09084311 -0.40596872 -152.32824158 -0.00000557 0.00000182 0.34D-08 0.91D-09 56.08 7 1 1 1.09084568 -0.40596957 -152.32824243 -0.00000085 -0.00000281 0.18D-09 0.60D-10 65.50 8 1 1 1.09084643 -0.40596973 -152.32824259 -0.00000016 0.00000008 0.14D-10 0.30D-11 74.91 Energies without level shift correction: 8 1 1 1.09084643 -0.37871580 -152.30098866 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00657259 0.00292914 Space S -0.11281965 0.03399453 Space P -0.25932356 0.05392277 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.9% S 24.9% 29.0% P 0.3% 32.6% 0.1% Initialization: 3.6% Other: 3.5% Total CPU: 74.9 seconds ===================================== gnormi= 1.00292914 gnorms= 0.03399453 gnormp= 0.05392277 gnorm= 1.09084643 ecorri= -0.00657259 ecorrs= -0.11281965 ecorrp= -0.25932356 ecorr= -0.40596973 Reference coefficients greater than 0.0500000 ============================================= 2222000220220 0.9636493 2222000220202 -0.1128071 2222000/2\2/\ -0.0923887 2222000202220 -0.0895328 222/0\02/\220 0.0728931 22/20\02202/\ 0.0561083 2222000022220 -0.0559784 22220002/\2/\ 0.0521387 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 0.00292914 -0.00657255 0.39187833 Singles 0.03399453 -0.11281950 -0.24187706 Pairs 0.05392277 -0.25932349 -0.55597100 Total 1.09084643 -0.37871554 -0.40596973 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.92227286 Nuclear energy 58.50428779 Kinetic energy 152.26616887 One electron energy -321.76872047 Two electron energy 110.93619009 Virial quotient -1.00040767 Correlation energy -0.40596973 !RSPT2 STATE 1.1 Energy -152.328242587395 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.40300193 Dipole moment /Debye 0.00000000 0.00000000 -1.02432875 !RSPT expec <1.1|H|1.1> -152.311119752165 Correlation energy -0.42417224 !RSPT3 STATE 1.1 Energy -152.346445101333 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 219.62 500 700 610 900 950 970 1002 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 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 348.73 343.13 1.63 3.84 0.01 REAL TIME * 355.83 SEC DISK USED * 981.62 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: 2 Singlet Number of electrons: 22 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 2367 conf 4924 CSFs N elec internal: 74425 conf 247863 CSFs N-1 el internal: 73327 conf 406929 CSFs N-2 el internal: 39998 conf 347747 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 10 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 3 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 10 ( 5 3 2 0 ) Number of external orbitals: 168 ( 63 37 46 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -151.73057588 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 406929 Number of internal configurations: 62034 Number of singly external configurations: 18071185 Number of doubly external configurations: 618909 Total number of contracted configurations: 18752128 Total number of uncontracted configurations: 1307188393 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D+00 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 58.50428779 Core energy: -151.57024855 Zeroth-order valence energy: -13.84803653 Zeroth-order total energy: -106.91399729 First-order energy: -44.81657858 Diagonal Coupling coefficients finished. Storage:21429261 words, CPU-Time: 1.61 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4485728 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 1.03749272 -0.01124782 -151.74182370 -0.01124782 -0.34137703 0.37D-01 0.47D-01 8.11 2 1 1 1.08953980 -0.38029106 -152.11086694 -0.36904324 -0.00315782 0.53D-03 0.30D-03 17.58 3 1 1 1.09372702 -0.38459656 -152.11517244 -0.00430550 -0.00188409 0.28D-04 0.80D-05 27.03 4 1 1 1.09434748 -0.38488914 -152.11546502 -0.00029258 -0.00013611 0.12D-05 0.62D-06 36.46 5 1 1 1.09450154 -0.38494085 -152.11551673 -0.00005171 -0.00006400 0.11D-06 0.30D-07 45.85 6 1 1 1.09453229 -0.38495032 -152.11552620 -0.00000946 -0.00000788 0.65D-08 0.33D-08 55.22 7 1 1 1.09454150 -0.38495317 -152.11552905 -0.00000286 -0.00000310 0.75D-09 0.20D-09 64.60 8 1 1 1.09454357 -0.38495373 -152.11552961 -0.00000055 -0.00000052 0.50D-10 0.24D-10 73.95 9 1 1 1.09454423 -0.38495391 -152.11552978 -0.00000018 -0.00000019 0.61D-11 0.16D-11 83.31 Energies without level shift correction: 9 1 1 1.09454423 -0.35659064 -152.08716651 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00706319 0.00331209 Space S -0.11604733 0.04103843 Space P -0.23348012 0.05019371 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.2% S 25.0% 30.3% P 0.3% 33.0% 0.1% Initialization: 2.6% Other: 3.5% Total CPU: 83.3 seconds ===================================== gnormi= 1.00331209 gnorms= 0.04103843 gnormp= 0.05019371 gnorm= 1.09454423 ecorri= -0.00706319 ecorrs= -0.11604733 ecorrp= -0.23348012 ecorr= -0.38495391 Reference coefficients greater than 0.0500000 ============================================= 2222/002\0220 0.9551151 2222/002\0202 -0.1111860 2222/00\/\220 -0.0961330 2222/00/\\2/\ 0.0784921 2222/00\202/\ 0.0771554 2222/000\2220 -0.0741425 2222/0020\220 -0.0681985 2222/0002\220 0.0564650 2222/00\20220 -0.0500006 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00331209 -0.00706318 0.36970381 Singles 0.04103843 -0.11604727 -0.25055543 Pairs 0.05019371 -0.23348008 -0.50410228 Total 1.09454423 -0.35659053 -0.38495391 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.73057588 Nuclear energy 58.50428779 Kinetic energy 151.90168917 One electron energy -318.41585117 Two electron energy 107.79603360 Virial quotient -1.00140776 Correlation energy -0.38495391 !RSPT2 STATE 1.2 Energy -152.115529784683 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.39200338 Dipole moment /Debye 0.00000000 0.00000000 -0.99637321 !RSPT expec <1.2|H|1.2> -152.092755371175 Correlation energy -0.39642150 !RSPT3 STATE 1.2 Energy -152.126997383677 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 219.62 500 700 610 900 950 970 1002 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 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 702.36 353.62 343.13 1.63 3.84 0.01 REAL TIME * 715.54 SEC DISK USED * 981.62 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: 22 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 2522 conf 5072 CSFs N elec internal: 74593 conf 248094 CSFs N-1 el internal: 74329 conf 407814 CSFs N-2 el internal: 41457 conf 348228 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 3 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 10 ( 5 3 2 0 ) Number of external orbitals: 168 ( 63 37 46 22 ) Molecular orbitals read from record 2142.2 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 -151.92227286 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 407814 Number of internal configurations: 63000 Number of singly external configurations: 18119300 Number of doubly external configurations: 618909 Total number of contracted configurations: 18801209 Total number of uncontracted configurations: 1309124464 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.31D+00 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 58.50428779 Core energy: -151.57024855 Zeroth-order valence energy: -7.69283865 Zeroth-order total energy: -100.75879942 First-order energy: -51.16347344 Diagonal Coupling coefficients finished. Storage:21574339 words, CPU-Time: 1.63 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4491059 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 1.03154749 -0.00946425 -151.93173711 -0.00946425 -0.37339787 0.32D-01 0.56D-01 8.13 2 1 1 1.08880804 -0.39966692 -152.32193978 -0.39020267 -0.00030033 0.64D-03 0.40D-03 17.64 3 1 1 1.08796463 -0.40282296 -152.32509582 -0.00315604 -0.00215175 0.23D-04 0.93D-05 27.10 4 1 1 1.08855498 -0.40309782 -152.32537068 -0.00027485 0.00003441 0.89D-06 0.36D-06 36.54 5 1 1 1.08860586 -0.40311693 -152.32538979 -0.00001912 -0.00006435 0.41D-07 0.17D-07 45.94 6 1 1 1.08862191 -0.40312183 -152.32539469 -0.00000489 0.00000128 0.23D-08 0.75D-09 55.33 7 1 1 1.08862446 -0.40312266 -152.32539552 -0.00000083 -0.00000251 0.12D-09 0.45D-10 64.71 8 1 1 1.08862508 -0.40312278 -152.32539564 -0.00000013 0.00000005 0.81D-11 0.23D-11 74.06 Energies without level shift correction: 8 1 1 1.08862508 -0.37653526 -152.29880812 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00644594 0.00278424 Space S -0.11116068 0.03212712 Space P -0.25892865 0.05371373 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.8% S 25.0% 29.3% P 0.3% 32.9% 0.1% Initialization: 3.0% Other: 3.5% Total CPU: 74.1 seconds ===================================== gnormi= 1.00278424 gnorms= 0.03212712 gnormp= 0.05371373 gnorm= 1.08862508 ecorri= -0.00644594 ecorrs= -0.11116068 ecorrp= -0.25892865 ecorr= -0.40312278 Reference coefficients greater than 0.0500000 ============================================= 2222000220220 0.9636493 2222000220202 -0.1128071 2222000/2\2/\ -0.0923887 2222000202220 -0.0895328 222/0\02/\220 0.0728931 22/20\02202/\ 0.0561083 2222000022220 -0.0559784 22220002/\2/\ 0.0521387 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 0.00278424 -0.00644590 0.38932040 Singles 0.03212712 -0.11116056 -0.23801955 Pairs 0.05371373 -0.25892858 -0.55442364 Total 1.08862508 -0.37653504 -0.40312278 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.92227286 Nuclear energy 58.50428779 Kinetic energy 152.31726358 One electron energy -321.85953887 Two electron energy 111.02985544 Virial quotient -1.00005339 Correlation energy -0.40312278 !RSPT2 STATE 1.1 Energy -152.325395644715 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.41028236 Dipole moment /Debye 0.00000000 0.00000000 -1.04283375 !RSPT expec <1.1|H|1.1> -152.311795240380 Correlation energy -0.42404384 !RSPT3 STATE 1.1 Energy -152.346316698852 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 219.62 500 700 610 900 950 970 1002 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 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 1044.52 342.16 353.62 343.13 1.63 3.84 0.01 REAL TIME * 1063.25 SEC DISK USED * 981.62 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: 2 Singlet Number of electrons: 22 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 2367 conf 4924 CSFs N elec internal: 74425 conf 247863 CSFs N-1 el internal: 73327 conf 406929 CSFs N-2 el internal: 39998 conf 347747 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 10 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 3 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 10 ( 5 3 2 0 ) Number of external orbitals: 168 ( 63 37 46 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -151.73057588 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 406929 Number of internal configurations: 62034 Number of singly external configurations: 18071185 Number of doubly external configurations: 618909 Total number of contracted configurations: 18752128 Total number of uncontracted configurations: 1307188393 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D+00 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 58.50428779 Core energy: -151.57024855 Zeroth-order valence energy: -10.17125910 Zeroth-order total energy: -103.23721986 First-order energy: -48.49335602 Diagonal Coupling coefficients finished. Storage:21429261 words, CPU-Time: 1.65 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4485728 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 1.03129578 -0.00938873 -151.73996461 -0.00938873 -0.33461478 0.31D-01 0.46D-01 8.19 2 1 1 1.08121776 -0.37051172 -152.10108760 -0.36112298 -0.00292393 0.43D-03 0.26D-03 17.72 3 1 1 1.08481569 -0.37435561 -152.10493149 -0.00384390 -0.00169978 0.18D-04 0.61D-05 27.20 4 1 1 1.08532483 -0.37459460 -152.10517048 -0.00023898 -0.00011490 0.73D-06 0.33D-06 37.47 5 1 1 1.08543071 -0.37463017 -152.10520605 -0.00003557 -0.00005203 0.44D-07 0.15D-07 47.05 6 1 1 1.08545089 -0.37463634 -152.10521222 -0.00000617 -0.00000581 0.24D-08 0.10D-08 56.69 7 1 1 1.08545590 -0.37463790 -152.10521378 -0.00000156 -0.00000217 0.17D-09 0.58D-10 66.19 8 1 1 1.08545696 -0.37463817 -152.10521405 -0.00000027 -0.00000032 0.11D-10 0.44D-11 75.67 9 1 1 1.08545724 -0.37463824 -152.10521412 -0.00000007 -0.00000011 0.89D-12 0.29D-12 85.42 Energies without level shift correction: 9 1 1 1.08545724 -0.34900107 -152.07957695 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00670566 0.00287774 Space S -0.11097141 0.03420866 Space P -0.23132399 0.04837085 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.1% S 24.8% 30.2% P 0.3% 33.3% 0.2% Initialization: 2.6% Other: 3.5% Total CPU: 85.4 seconds ===================================== gnormi= 1.00287774 gnorms= 0.03420866 gnormp= 0.04837085 gnorm= 1.08545724 ecorri= -0.00670566 ecorrs= -0.11097141 ecorrp= -0.23132399 ecorr= -0.37463824 Reference coefficients greater than 0.0500000 ============================================= 2222/002\0220 0.9551151 2222/002\0202 -0.1111860 2222/00\/\220 -0.0961330 2222/00/\\2/\ 0.0784921 2222/00\202/\ 0.0771554 2222/000\2220 -0.0741425 2222/0020\220 -0.0681985 2222/0002\220 0.0564650 2222/00\20220 -0.0500006 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00287774 -0.00670565 0.36024169 Singles 0.03420866 -0.11097138 -0.23824643 Pairs 0.04837085 -0.23132398 -0.49663350 Total 1.08545724 -0.34900101 -0.37463824 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.73057588 Nuclear energy 58.50428779 Kinetic energy 151.82193115 One electron energy -318.30740965 Two electron energy 107.69790774 Virial quotient -1.00186589 Correlation energy -0.37463824 !RSPT2 STATE 1.2 Energy -152.105214118012 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.42839170 Dipole moment /Debye 0.00000000 0.00000000 -1.08886308 !RSPT expec <1.2|H|1.2> -152.094706874760 Correlation energy -0.39524864 !RSPT3 STATE 1.2 Energy -152.125824517966 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 219.62 500 700 610 900 950 970 1002 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 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 1421.33 376.81 342.16 353.62 343.13 1.63 3.84 0.01 REAL TIME * 1446.42 SEC DISK USED * 981.62 MB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -152.125824517966 RS3 RS3 RS3 RS3 MULTI -152.12582452 -152.34631670 -152.12699738 -152.34644510 -151.73057588 ********************************************************************************************************************************** Molpro calculation terminated