Working directory : /state/partition2/1192564/molpro.15UefdOZFZ/ Global scratch directory : /state/partition2/1192564/molpro.15UefdOZFZ/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1192564/molpro.15UefdOZFZ/ 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(10,9)/aug-cc-pVTZ S0,1A2 calculation (complete valence pi active memory,2000,m file,2,ketene_sa2cas9_avtz_1a2.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,9,3,3,0 closed,5,0,1,0 wf,22,1,0 wf,22,4,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,22,1,0} {RS3,shift=0.3 wf,22,4,0} {RS3,shift=0.3,ipea=0.25 wf,22,1,0} {RS3,shift=0.3,ipea=0.25 wf,22,4,0} 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 * ketene, CASPT3(10,9)/aug-cc-pVTZ S0,1A2 calculation (complete valence 64 bit serial version DATE: 10-Dec-21 TIME: 10:59:39 ********************************************************************************************************************************** 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_sa2cas9_avtz_1a2.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) = -0.37292805 -0.99389155 _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) = -151.91301854 -151.76688391 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -151.83995122 _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) = 7.37052250 7.37052250 _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 = -0.00000000 _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: 0.70 SEC, REAL TIME: 0.89 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 * 4.01 3.88 0.01 REAL TIME * 4.87 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: 9 ( 4 3 2 0 ) Number of external orbitals: 169 ( 64 37 46 22 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 1408 (4036 determinants, 15876 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=4 Number of states: 1 Number of CSFs: 1268 (3920 determinants, 15876 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: 847 ( 22 closed/active, 366 closed/virtual, 0 active/active, 459 active/virtual ) Total number of variables: 8803 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 13 45 0 -151.83995122 -151.83995122 -0.00000000 0.00006265 0.00000000 0.00000002 0.57E-08 0.66 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.72E-08) Final energy: -151.83995122 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99816 2.1 2.00000 0.00000 2 1 s 0.99994 3.1 2.00000 0.00000 1 1 s 1.00004 4.1 2.00000 0.00000 3 2 s 0.93381 3 1 pz 0.28350 5.1 2.00000 0.00000 1 2 s 0.70730 1 1 pz -0.32956 4 1 s 0.72583 4 3 s -0.31496 6.1 1.00000 0.00000 1 2 s -0.27382 1 4 s 0.26724 1 1 pz -0.46296 2 2 s -0.83817 3 1 pz 0.35083 7.1 1.00000 0.00000 1 1 pz 0.36047 2 1 pz -0.72315 2 3 pz 0.27760 3 1 pz 0.67964 8.1 1.00000 0.00000 1 2 s -0.54161 1 4 s 0.67104 1 1 pz -0.70188 2 2 s 1.26165 2 5 s 0.41073 2 1 pz 0.27743 3 2 s -0.50606 3 4 s -0.27665 3 5 s -0.35534 3 1 pz 0.95933 4 2 s -0.25966 4 3 s -0.28987 9.1 1.00000 0.00000 1 2 s 0.74221 1 4 s -0.60789 1 5 s -0.67396 1 1 pz 0.90445 1 2 pz 0.28168 2 2 s -0.27065 2 5 s 0.91782 2 1 pz 1.79499 3 2 s -0.44399 3 4 s -0.60054 3 5 s -0.67671 3 1 pz 0.83670 4 2 s 0.45516 4 3 s 0.62048 1.2 1.00000 0.00000 2 1 px 0.54452 3 1 px 0.69343 2.2 1.00000 0.00000 1 1 px 0.71091 3 1 px -0.50969 3.2 1.00000 0.00000 1 1 px -0.67863 2 1 px 0.95355 3 1 px -0.76415 1.3 2.00000 0.00000 1 1 py 0.67491 4 1 s 0.85139 4 3 s -0.40840 2.3 1.00000 0.00000 2 1 py 0.48256 3 1 py 0.78317 3.3 1.00000 0.00000 2 1 py 0.87885 3 1 py -0.62515 4 1 s -0.33487 CI Coefficients of symmetry 1 ============================= 2200 220 20 0.95663089 2200 220 02 -0.11242463 2200 202 20 -0.10860866 2200 2ba 20 -0.06473377 2200 2ab 20 0.06473377 2200 022 20 -0.05231136 Energy: -151.91301854 CI Coefficients of symmetry 4 ============================= 2200 2a0 2b 0.67217417 2200 2b0 2a -0.67217417 2200 20a 2b -0.09927680 2200 20b 2a 0.09927680 2200 aba 2b 0.07038814 2200 bab 2a 0.07038814 2200 a20 b2 -0.06660052 2200 b20 a2 0.06660052 2200 0a2 2b -0.06140296 2200 0b2 2a 0.06140296 Energy: -151.76688391 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -151.913018536550 Nuclear energy 58.50428779 Kinetic energy 151.87043419 One electron energy -321.78798539 Two electron energy 111.37067906 Virial ratio 2.00028040 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.37292804 Dipole moment /Debye 0.00000000 0.00000000 -0.94788854 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -151.766883910820 Nuclear energy 58.50428779 Kinetic energy 152.24196996 One electron energy -322.00432339 Two electron energy 111.73315169 Virial ratio 1.99687940 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.99389155 Dipole moment /Debye 0.00000000 0.00000000 -2.52622035 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> -0.372928044945 au = -0.947888542994 Debye !MCSCF expec <1.4|DMZ|1.4> -0.993891552406 au = -2.526220348064 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.61463 3 1 s 0.99816 2.1 2.00000 -11.28366 2 1 s 0.99994 3.1 2.00000 -11.24817 1 1 s 1.00004 4.1 2.00000 -1.20188 3 2 s 0.93381 3 1 pz 0.28350 5.1 2.00000 -0.85649 1 2 s 0.70730 1 1 pz -0.32956 4 1 s 0.72583 4 3 s -0.31496 6.1 1.98062 -1.00778 1 4 s 0.25022 2 2 s -0.78168 3 1 pz 0.65316 7.1 1.97871 -0.83172 1 2 s 0.33666 1 1 pz 0.54556 2 2 s 0.32227 2 1 pz -0.70652 3 1 pz 0.40137 8.1 0.02756 0.66030 1 2 s -0.70167 1 4 s 0.79512 1 1 pz -0.89571 2 2 s 1.29152 3 2 s -0.38648 3 1 pz 0.73245 4 2 s -0.35975 4 3 s -0.42809 9.1 0.01303 1.34841 1 2 s 0.59376 1 4 s -0.43244 1 5 s -0.68482 1 1 pz 0.71386 1 2 pz 0.27032 2 5 s 0.98896 2 1 pz 1.80895 3 2 s -0.55107 3 4 s -0.64892 3 5 s -0.74154 3 1 pz 1.03979 4 2 s 0.38097 4 3 s 0.53459 1.2 1.95169 -0.59609 2 1 px 0.50506 3 1 px 0.74468 2.2 1.47536 -0.27260 1 1 px 0.72537 2 1 px 0.28860 3 1 px -0.45673 3.2 0.07276 0.34237 1 1 px -0.67495 2 1 px 0.96409 3 1 px -0.74927 1.3 2.00000 -0.62054 1 1 py 0.67491 4 1 s 0.85139 4 3 s -0.40840 2.3 1.96034 -0.59154 2 1 py 0.45566 3 1 py 0.80178 3.3 0.53994 0.07263 2 1 py 0.89309 3 1 py -0.60108 4 1 s -0.33718 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 ============================= 2200 220 20 0.95333705 2200 220 02 -0.11011376 2200 202 20 -0.10926689 2200 2ba 20 -0.06332853 2200 2ab 20 0.06332853 2200 220 ba -0.06207365 2200 220 ab 0.06207365 2200 022 20 -0.05121702 2200 b2a ab 0.05007209 2200 a2b ba 0.05007209 Energy: -151.91301854 CI Coefficients of symmetry 4 ============================= 2200 2a0 2b 0.66956575 2200 2b0 2a -0.66956575 2200 20a 2b -0.10639402 2200 20b 2a 0.10639402 2200 a20 b2 -0.06676348 2200 b20 a2 0.06676348 2200 0a2 2b -0.06072741 2200 0b2 2a 0.06072741 2200 aba 2b 0.05963170 2200 bab 2a 0.05963170 2200 a20 2b -0.05863946 2200 b20 2a 0.05863946 2200 aab 2b -0.05225787 2200 bba 2a -0.05225787 Energy: -151.76688391 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 217.91 500 700 610 900 950 970 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 * 5.09 1.08 3.88 0.01 REAL TIME * 6.07 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: 7 Maximum number of spin couplings: 132 Reference space: 825 conf 1408 CSFs N elec internal: 19143 conf 48762 CSFs N-1 el internal: 22708 conf 96948 CSFs N-2 el internal: 15210 conf 102870 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: 12 Number of core orbitals: 3 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 9 ( 4 3 2 0 ) Number of external orbitals: 169 ( 64 37 46 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.29 sec, npass= 1 Memory used: 0.83 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -151.91301854 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.50D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 96948 Number of internal configurations: 12516 Number of singly external configurations: 4317654 Number of doubly external configurations: 531717 Total number of contracted configurations: 4861887 Total number of uncontracted configurations: 389493102 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.31D+00 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 58.50428779 Core energy: -151.57034642 Zeroth-order valence energy: -12.07982853 Zeroth-order total energy: -105.14588716 First-order energy: -46.76713138 Diagonal Coupling coefficients finished. Storage: 4592769 words, CPU-Time: 0.22 seconds. Energy denominators for pairs finished in 0 passes. Storage: 686201 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 1.03328135 -0.00998441 -151.92300294 -0.00998441 -0.38236354 0.33D-01 0.56D-01 1.65 2 1 1 1.09203992 -0.41482834 -152.32784688 -0.40484394 -0.00087994 0.41D-03 0.19D-03 4.00 3 1 1 1.09283171 -0.41711287 -152.33013141 -0.00228453 -0.00147267 0.12D-04 0.28D-05 6.35 4 1 1 1.09308654 -0.41723485 -152.33025338 -0.00012197 -0.00001511 0.36D-06 0.10D-06 8.71 5 1 1 1.09311991 -0.41724630 -152.33026484 -0.00001146 -0.00003520 0.16D-07 0.32D-08 11.06 6 1 1 1.09312532 -0.41724801 -152.33026654 -0.00000170 -0.00000072 0.73D-09 0.14D-09 13.41 7 1 1 1.09312648 -0.41724833 -152.33026686 -0.00000032 -0.00000117 0.40D-10 0.65D-11 15.75 8 1 1 1.09312664 -0.41724837 -152.33026690 -0.00000004 -0.00000004 0.24D-11 0.36D-12 18.10 Energies without level shift correction: 8 1 1 1.09312664 -0.38931037 -152.30232891 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00572454 0.00277125 Space S -0.11509063 0.03443316 Space P -0.26849520 0.05592223 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.9% S 19.4% 18.0% P 0.3% 51.3% 0.7% Initialization: 4.4% Other: 3.0% Total CPU: 18.1 seconds ===================================== gnormi= 1.00277125 gnorms= 0.03443316 gnormp= 0.05592223 gnorm= 1.09312664 ecorri= -0.00572454 ecorrs= -0.11509063 ecorrp= -0.26849520 ecorr= -0.41724837 Reference coefficients greater than 0.0500000 ============================================= 222200220220 0.9533370 222200220202 -0.1101136 222200202220 -0.1092671 2222002/\220 0.0895602 2222002202/\ 0.0877852 222200/2\2/\ -0.0851432 222/\02/\220 -0.0765795 2222002/\2/\ 0.0651847 222200022220 -0.0512170 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 0.00277125 -0.00572454 0.40497759 Singles 0.03443316 -0.11509058 -0.24669965 Pairs 0.05592223 -0.26849519 -0.57552631 Total 1.09312664 -0.38931031 -0.41724837 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.91301854 Nuclear energy 58.50428779 Kinetic energy 152.13471483 One electron energy -321.56102859 Two electron energy 110.72647390 Virial quotient -1.00128539 Correlation energy -0.41724837 !RSPT2 STATE 1.1 Energy -152.330266902508 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.40840945 Dipole moment /Debye 0.00000000 0.00000000 -1.03807328 !RSPT expec <1.1|H|1.1> -152.309852006540 Correlation energy -0.43378924 !RSPT3 STATE 1.1 Energy -152.346807777826 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 217.91 500 700 610 900 950 970 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 * 63.69 58.59 1.08 3.88 0.01 REAL TIME * 66.01 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: 4 Singlet Number of electrons: 22 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 646 conf 1268 CSFs N elec internal: 18969 conf 48525 CSFs N-1 el internal: 21559 conf 95850 CSFs N-2 el internal: 12946 conf 99008 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: 12 Number of core orbitals: 3 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 9 ( 4 3 2 0 ) Number of external orbitals: 169 ( 64 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 -151.76688391 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.33D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 95850 Number of internal configurations: 11902 Number of singly external configurations: 4249581 Number of doubly external configurations: 531717 Total number of contracted configurations: 4793200 Total number of uncontracted configurations: 374921977 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.30D+00 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 58.50428779 Core energy: -151.57034642 Zeroth-order valence energy: -11.34547287 Zeroth-order total energy: -104.41153150 First-order energy: -47.35535241 Diagonal Coupling coefficients finished. Storage: 4430760 words, CPU-Time: 0.21 seconds. Energy denominators for pairs finished in 0 passes. Storage: 679393 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 1.04152831 -0.01245849 -151.77934241 -0.01245849 -0.39284965 0.42D-01 0.57D-01 1.13 2 1 1 1.09937567 -0.42477030 -152.19165421 -0.41231180 0.00002175 0.47D-03 0.24D-03 3.45 3 1 1 1.10068268 -0.42737309 -152.19425700 -0.00260279 -0.00165988 0.17D-04 0.34D-05 5.76 4 1 1 1.10092394 -0.42749901 -152.19438293 -0.00012592 0.00001709 0.54D-06 0.18D-06 8.06 5 1 1 1.10097578 -0.42751644 -152.19440035 -0.00001742 -0.00004278 0.30D-07 0.57D-08 10.37 6 1 1 1.10098083 -0.42751807 -152.19440198 -0.00000163 0.00000061 0.16D-08 0.35D-09 12.67 7 1 1 1.10098294 -0.42751866 -152.19440257 -0.00000059 -0.00000155 0.11D-09 0.18D-10 14.96 8 1 1 1.10098309 -0.42751869 -152.19440260 -0.00000003 0.00000003 0.73D-11 0.12D-11 17.24 Energies without level shift correction: 8 1 1 1.10098309 -0.39722376 -152.16410768 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00398267 0.00182443 Space S -0.12217078 0.04187366 Space P -0.27107031 0.05728500 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.7% S 20.2% 18.9% P 0.3% 52.2% 0.4% Initialization: 2.1% Other: 3.2% Total CPU: 17.2 seconds ===================================== gnormi= 1.00182443 gnorms= 0.04187366 gnormp= 0.05728500 gnorm= 1.10098309 ecorri= -0.00398267 ecorrs= -0.12217078 ecorrp= -0.27107031 ecorr= -0.42751869 Reference coefficients greater than 0.0500000 ============================================= 2222002/022\ 0.9469090 22220020/22\ -0.1504640 222200/202\2 -0.0944181 222200//\22\ -0.0905132 2222000/222\ -0.0858817 222200/2022\ -0.0829284 222200//\2\2 -0.0751622 22220002/22\ 0.0703503 222200/\/22\ 0.0670049 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 0.00182443 -0.00398266 0.41894576 Singles 0.04187366 -0.12217072 -0.26297661 Pairs 0.05728500 -0.27107028 -0.58348784 Total 1.10098309 -0.39722367 -0.42751869 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.76688391 Nuclear energy 58.50428779 Kinetic energy 152.48822214 One electron energy -321.68307945 Two electron energy 110.98438905 Virial quotient -0.99807317 Correlation energy -0.42751869 !RSPT2 STATE 1.4 Energy -152.194402602363 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.91457866 Dipole moment /Debye 0.00000000 0.00000000 -2.32462709 !RSPT expec <1.4|H|1.4> -152.165084289223 Correlation energy -0.43841189 !RSPT3 STATE 1.4 Energy -152.205295803885 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 217.91 500 700 610 900 950 970 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 * 120.70 57.01 58.59 1.08 3.88 0.01 REAL TIME * 124.37 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) 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: 7 Maximum number of spin couplings: 132 Reference space: 825 conf 1408 CSFs N elec internal: 19143 conf 48762 CSFs N-1 el internal: 22708 conf 96948 CSFs N-2 el internal: 15210 conf 102870 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: 12 Number of core orbitals: 3 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 9 ( 4 3 2 0 ) Number of external orbitals: 169 ( 64 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: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -151.91301854 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.50D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 96948 Number of internal configurations: 12516 Number of singly external configurations: 4317654 Number of doubly external configurations: 531717 Total number of contracted configurations: 4861887 Total number of uncontracted configurations: 389493102 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.31D+00 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 58.50428779 Core energy: -151.57034642 Zeroth-order valence energy: -8.16282998 Zeroth-order total energy: -101.22888861 First-order energy: -50.68412993 Diagonal Coupling coefficients finished. Storage: 4592769 words, CPU-Time: 0.22 seconds. Energy denominators for pairs finished in 0 passes. Storage: 686201 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 1.03185846 -0.00955754 -151.92257607 -0.00955754 -0.38024319 0.32D-01 0.56D-01 1.22 2 1 1 1.09021138 -0.41212377 -152.32514231 -0.40256624 -0.00093693 0.37D-03 0.19D-03 3.57 3 1 1 1.09093939 -0.41431453 -152.32733307 -0.00219075 -0.00141722 0.10D-04 0.26D-05 5.92 4 1 1 1.09118624 -0.41443123 -152.32744977 -0.00011671 -0.00001865 0.30D-06 0.91D-07 8.26 5 1 1 1.09121739 -0.41444189 -152.32746043 -0.00001066 -0.00003285 0.12D-07 0.28D-08 10.61 6 1 1 1.09122254 -0.41444351 -152.32746205 -0.00000162 -0.00000088 0.53D-09 0.12D-09 12.94 7 1 1 1.09122360 -0.41444380 -152.32746234 -0.00000029 -0.00000106 0.28D-10 0.54D-11 15.28 8 1 1 1.09122375 -0.41444384 -152.32746237 -0.00000004 -0.00000005 0.15D-11 0.29D-12 17.62 Energies without level shift correction: 8 1 1 1.09122375 -0.38707671 -152.30009525 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00557518 0.00258536 Space S -0.11363048 0.03308833 Space P -0.26787105 0.05555006 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.0% S 20.0% 18.3% P 0.3% 52.3% 0.7% Initialization: 2.0% Other: 3.3% Total CPU: 17.6 seconds ===================================== gnormi= 1.00258536 gnorms= 0.03308833 gnormp= 0.05555006 gnorm= 1.09122375 ecorri= -0.00557518 ecorrs= -0.11363048 ecorrp= -0.26787105 ecorr= -0.41444384 Reference coefficients greater than 0.0500000 ============================================= 222200220220 0.9533370 222200220202 -0.1101136 222200202220 -0.1092671 2222002/\220 0.0895602 2222002202/\ 0.0877852 222200/2\2/\ -0.0851432 222/\02/\220 -0.0765795 2222002/\2/\ 0.0651847 222200022220 -0.0512170 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 0.00258536 -0.00557518 0.40250506 Singles 0.03308833 -0.11363044 -0.24332874 Pairs 0.05555006 -0.26787103 -0.57362015 Total 1.09122375 -0.38707666 -0.41444384 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.91301854 Nuclear energy 58.50428779 Kinetic energy 152.13281842 One electron energy -321.55602099 Two electron energy 110.72427082 Virial quotient -1.00127943 Correlation energy -0.41444384 !RSPT2 STATE 1.1 Energy -152.327462374127 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.40267638 Dipole moment /Debye 0.00000000 0.00000000 -1.02350128 !RSPT expec <1.1|H|1.1> -152.310415918994 Correlation energy -0.43364946 !RSPT3 STATE 1.1 Energy -152.346668000703 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 217.91 500 700 610 900 950 970 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 * 178.59 57.89 57.01 58.59 1.08 3.88 0.01 REAL TIME * 183.62 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) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 4 Singlet Number of electrons: 22 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 646 conf 1268 CSFs N elec internal: 18969 conf 48525 CSFs N-1 el internal: 21559 conf 95850 CSFs N-2 el internal: 12946 conf 99008 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: 12 Number of core orbitals: 3 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 9 ( 4 3 2 0 ) Number of external orbitals: 169 ( 64 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 -151.76688391 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.33D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 95850 Number of internal configurations: 11902 Number of singly external configurations: 4249581 Number of doubly external configurations: 531717 Total number of contracted configurations: 4793200 Total number of uncontracted configurations: 374921977 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.30D+00 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 58.50428779 Core energy: -151.57034642 Zeroth-order valence energy: -7.65667866 Zeroth-order total energy: -100.72273728 First-order energy: -51.04414663 Diagonal Coupling coefficients finished. Storage: 4430760 words, CPU-Time: 0.21 seconds. Energy denominators for pairs finished in 0 passes. Storage: 679393 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 1.03473594 -0.01042078 -151.77730469 -0.01042078 -0.38458255 0.35D-01 0.55D-01 1.12 2 1 1 1.09119057 -0.41410272 -152.18098663 -0.40368193 -0.00013107 0.35D-03 0.21D-03 3.43 3 1 1 1.09220166 -0.41638325 -152.18326716 -0.00228053 -0.00147381 0.11D-04 0.25D-05 5.72 4 1 1 1.09242503 -0.41649443 -152.18337834 -0.00011118 0.00000738 0.31D-06 0.12D-06 8.01 5 1 1 1.09246216 -0.41650698 -152.18339089 -0.00001255 -0.00003500 0.15D-07 0.32D-08 10.30 6 1 1 1.09246678 -0.41650844 -152.18339235 -0.00000147 0.00000011 0.63D-09 0.17D-09 12.59 7 1 1 1.09246808 -0.41650880 -152.18339271 -0.00000036 -0.00000115 0.35D-10 0.70D-11 14.87 8 1 1 1.09246822 -0.41650883 -152.18339275 -0.00000004 -0.00000000 0.19D-11 0.41D-12 17.15 Energies without level shift correction: 8 1 1 1.09246822 -0.38876837 -152.15565228 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00370736 0.00151023 Space S -0.11653230 0.03533866 Space P -0.26852871 0.05561933 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.7% S 19.9% 18.7% P 0.3% 52.4% 0.6% Initialization: 2.0% Other: 3.3% Total CPU: 17.1 seconds ===================================== gnormi= 1.00151023 gnorms= 0.03533866 gnormp= 0.05561933 gnorm= 1.09246822 ecorri= -0.00370736 ecorrs= -0.11653230 ecorrp= -0.26852871 ecorr= -0.41650883 Reference coefficients greater than 0.0500000 ============================================= 2222002/022\ 0.9469090 22220020/22\ -0.1504640 222200/202\2 -0.0944181 222200//\22\ -0.0905132 2222000/222\ -0.0858817 222200/2022\ -0.0829284 222200//\2\2 -0.0751622 22220002/22\ 0.0703503 222200/\/22\ 0.0670049 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 0.00151023 -0.00370735 0.40856498 Singles 0.03533866 -0.11653226 -0.24969482 Pairs 0.05561933 -0.26852869 -0.57537900 Total 1.09246822 -0.38876830 -0.41650883 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.76688391 Nuclear energy 58.50428779 Kinetic energy 152.49163481 One electron energy -321.71495143 Two electron energy 111.02727089 Virial quotient -0.99797863 Correlation energy -0.41650883 !RSPT2 STATE 1.4 Energy -152.183392745349 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.94347383 Dipole moment /Debye 0.00000000 0.00000000 -2.39807127 !RSPT expec <1.4|H|1.4> -152.166425352041 Correlation energy -0.43648633 !RSPT3 STATE 1.4 Energy -152.203370244095 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 217.91 500 700 610 900 950 970 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 * 235.34 56.75 57.89 57.01 58.59 1.08 3.88 0.01 REAL TIME * 241.70 SEC DISK USED * 662.65 MB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -152.203370244095 RS3 RS3 RS3 RS3 MULTI -152.20337024 -152.34666800 -152.20529580 -152.34680778 -151.76688391 ********************************************************************************************************************************** Molpro calculation terminated