Working directory : /state/partition1/1192631/molpro.P0hd7eGgDb/ Global scratch directory : /state/partition1/1192631/molpro.P0hd7eGgDb/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1192631/molpro.P0hd7eGgDb/ 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 S0,1A" calculation (complete valence pi active memory,2000,m file,2,ketene_sa2cas9_avtz_1as.wfu GEOMTYP=xyz BOHR GEOMETRY={ 5 CC3/aug-cc-pVTZ S1 optimised geometry C 2.04306304 0.00000000 -0.93056721 C 0.00400918 0.00000000 0.83531393 O -2.23710378 0.00000000 0.46984584 H 1.63603518 0.00000000 -2.93687368 H 3.96212800 0.00000000 -0.26649149} BASIS=AVTZ INT {MULTI occ,12,3 closed,6,0 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(10,9)/aug-cc-pVTZ S0,1A" calculation (complete valence 64 bit serial version DATE: 10-Dec-21 TIME: 14:02:56 ********************************************************************************************************************************** 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 ketene_sa2cas9_avtz_1as.wfu assigned. Implementation=df Size= 19.60 MB PROGRAM * RESTART Reading variables from file 2 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 22.00000000 _PROGRAM = MULTI _DMX(1:2) = 0.24553627 0.86106856 _DMY(2) = 0.00000000 _DMZ(1:2) = 0.13496629 -0.44263425 _DMX_SCF = 0.49061413 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.14273971 _HOMO = 2.20000000 _EHOMO = -0.34048749 _LUMO = 10.10000000 _ELUMO = 0.03256014 _ENERGY(1:2) = -151.85982872 -151.82484655 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -151.84233764 _ENUC = 57.06373237 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _DATE = 14-Oct-21 _LASTORB = MCSCF _PGROUP = Cs _TIME = 14:24:52 _DMX_CC(1:2) = -4.41164048 -4.41164048 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 3.62952768 3.62952768 _DMX_NUC(1:2) = -0.01623374 -0.01623374 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -0.01611813 -0.01611813 _SYM_CATION = 2.00000000 _TRDMX = -0.00000000 _TRDMY = -0.05070091 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 19.60 500 610 700 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 * 31.07 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 Cs ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.043063040 0.000000000 -0.930567210 2 C 6.00 0.004009180 0.000000000 0.835313930 3 O 8.00 -2.237103780 0.000000000 0.469845840 4 H 1.00 1.636035180 0.000000000 -2.936873680 5 H 1.00 3.962128000 0.000000000 -0.266491490 Bond lengths in Bohr (Angstrom) 1-2 2.697420406 1-4 2.047177894 1-5 2.030715855 2-3 2.270716676 ( 1.427413407) ( 1.083319888) ( 1.074608552) ( 1.201611518) Bond angles 1-2-3 129.84451989 2-1-4 119.42534291 2-1-5 120.01873269 4-1-5 120.55592440 NUCLEAR CHARGE: 22 NUMBER OF PRIMITIVE AOS: 255 NUMBER OF SYMMETRY AOS: 224 NUMBER OF CONTRACTIONS: 184 ( 122A' + 62A" ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" ) NUMBER OF OUTER CORE ORBITALS: 3 ( 3A' + 0A" ) NUMBER OF VALENCE ORBITALS: 14 ( 11A' + 3A" ) NUCLEAR REPULSION ENERGY 57.06373237 Eigenvalues of metric 1 0.453E-04 0.536E-04 0.826E-04 0.164E-03 0.307E-03 0.578E-03 0.747E-03 0.898E-03 2 0.187E-02 0.341E-02 0.548E-02 0.579E-02 0.988E-02 0.116E-01 0.169E-01 0.199E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 435.945 MB (compressed) written to integral file ( 62.5%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 74019414. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 5 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 87231533. AND WROTE 72680063. INTEGRALS IN 210 RECORDS. CPU TIME: 0.81 SEC, REAL TIME: 1.25 SEC SORT2 READ 72680063. AND WROTE 74019414. INTEGRALS IN 1663 RECORDS. CPU TIME: 0.89 SEC, REAL TIME: 1.19 SEC FILE SIZES: FILE 1: 466.9 MBYTE, FILE 4: 880.8 MBYTE, TOTAL: 1347.8 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 390.25 500 700 610 900 950 970 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 19.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 5.63 5.51 0.01 REAL TIME * 7.06 SEC DISK USED * 1.27 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: 6 ( 6 0 ) Number of active orbitals: 9 ( 6 3 ) Number of external orbitals: 169 ( 110 59 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 2688 (7956 determinants, 15876 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=2 Number of states: 1 Number of CSFs: 2604 (7920 determinants, 15876 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: 1533 ( 36 closed/active, 660 closed/virtual, 0 active/active, 837 active/virtual ) Total number of variables: 17409 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 18 49 0 -151.84233764 -151.84233764 -0.00000000 0.00005653 0.00000000 0.00000002 0.14E-06 1.44 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.82E-08) Final energy: -151.84233764 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99824 2.1 2.00000 0.00000 2 1 s 0.99982 3.1 2.00000 0.00000 1 1 s 1.00003 4.1 2.00000 0.00000 3 2 s 0.93284 3 1 px -0.28795 5.1 2.00000 0.00000 1 2 s 0.73465 4 1 s 0.50804 5 1 s 0.49231 6.1 2.00000 0.00000 1 1 px 0.47439 1 1 pz 0.48310 4 1 s -0.59066 4 3 s 0.34020 5 1 s 0.62814 5 3 s -0.32718 7.1 1.00000 0.00000 2 2 s -0.74112 3 1 px -0.53352 8.1 1.00000 0.00000 1 1 px -0.32255 1 1 pz 0.29556 2 1 px 0.68127 3 1 px -0.55183 9.1 1.00000 0.00000 2 2 s 0.35443 2 1 pz 0.42395 3 1 pz 0.72455 10.1 1.00000 0.00000 2 2 s 0.37077 2 1 pz 0.71002 3 1 pz -0.62036 11.1 1.00000 0.00000 1 2 s -0.37311 1 4 s 0.28180 1 1 px 0.38995 1 1 pz -0.30513 2 2 s 1.06094 2 4 s 0.34152 2 5 s 0.30519 2 1 px -0.61694 2 1 pz -0.54948 3 2 s -0.54196 3 4 s -0.30240 3 5 s -0.29012 3 1 px -1.11252 3 3 px 0.27681 5 3 s -0.26299 12.1 1.00000 0.00000 1 2 s 0.57646 1 1 px -0.55092 1 1 pz 0.50488 2 1 px -1.28195 2 1 pz 0.50061 3 2 s -0.32383 3 4 s -0.42722 3 5 s -0.36527 3 1 px -0.54286 3 1 pz -0.65934 3 3 pz 0.28402 5 3 s 0.29667 1.2 1.00000 0.00000 2 1 py 0.52632 3 1 py 0.71032 2.2 1.00000 0.00000 1 1 py 0.71316 2 1 py 0.25369 3 1 py -0.49461 3.2 1.00000 0.00000 1 1 py -0.63984 2 1 py 0.92159 3 1 py -0.71534 CI Coefficients of symmetry 1 ============================= 222000 220 0.93149135 220200 220 -0.16905951 222000 202 -0.12831455 222000 2ba -0.08023155 222000 2ab 0.08023155 22ba00 220 -0.06683096 22ab00 220 0.06683096 22ba00 a2b 0.05621348 22ab00 b2a 0.05621348 222000 022 -0.05210716 Energy: -151.85982872 CI Coefficients of symmetry 2 ============================= 222b00 2a0 -0.66295680 222a00 2b0 0.66295680 222a00 20b -0.11898870 222b00 20a 0.11898870 222a00 bab -0.07097091 222b00 aba -0.07097091 22a200 2b0 0.06619953 22b200 2a0 -0.06619953 222a00 0b2 -0.06508860 222b00 0a2 0.06508860 22a200 b20 -0.06507606 22b200 a20 0.06507606 22a200 bba 0.05244590 22b200 aab 0.05244590 Energy: -151.82484655 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -151.859828721101 Nuclear energy 57.06373237 Kinetic energy 151.47247172 One electron energy -318.87174574 Two electron energy 109.94818465 Virial ratio 2.00255728 !MCSCF STATE 1.1 Dipole moment 0.24553626 0.00000000 0.13496629 Dipole moment /Debye 0.62409094 0.00000000 0.34305009 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -151.824846551668 Nuclear energy 57.06373237 Kinetic energy 151.90404974 One electron energy -319.29227406 Two electron energy 110.40369515 Virial ratio 1.99947860 !MCSCF STATE 1.2 Dipole moment 0.86106854 0.00000000 -0.44263424 Dipole moment /Debye 2.18861793 0.00000000 -1.12506403 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|DMX|1.1> 0.245536264933 au = 0.624090935434 Debye !MCSCF expec <1.2|DMX|1.2> 0.861068543360 au = 2.188617933264 Debye !MCSCF expec <1.1|DMZ|1.1> 0.134966289202 au = 0.343050089578 Debye !MCSCF expec <1.2|DMZ|1.2> -0.442634244400 au = -1.125064029619 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMY|1.2> -0.050700907327 au = -0.128868852387 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.62535 3 1 s 0.99824 2.1 2.00000 -11.31261 2 1 s 0.99982 3.1 2.00000 -11.25153 1 1 s 1.00003 4.1 2.00000 -1.20267 3 2 s 0.93284 3 1 px -0.28795 5.1 2.00000 -0.87154 1 2 s 0.73465 4 1 s 0.50804 5 1 s 0.49231 6.1 2.00000 -0.60763 1 1 px 0.47439 1 1 pz 0.48310 4 1 s -0.59066 4 3 s 0.34020 5 1 s 0.62814 5 3 s -0.32718 7.1 1.98007 -1.00354 2 2 s -0.72412 2 1 px 0.27433 3 1 px -0.66052 8.1 1.97321 -0.74853 1 2 s 0.27448 1 1 px -0.38094 1 1 pz 0.35231 2 2 s 0.32156 2 1 px 0.62764 3 1 px -0.36026 9.1 1.92849 -0.56643 2 1 pz 0.43327 3 1 pz 0.74937 10.1 0.57514 -0.03698 1 1 pz -0.25107 2 2 s 0.37842 2 1 pz 0.71033 3 1 pz -0.58489 11.1 0.02233 0.75109 1 2 s -0.64585 1 1 px 0.64329 1 1 pz -0.54752 1 3 px 0.25503 2 2 s 0.92911 2 4 s 0.28293 2 1 px 0.30383 2 1 pz -0.75726 3 1 px -0.53474 3 1 pz 0.59398 3 3 pz -0.26671 5 3 s -0.38611 12.1 0.02063 1.02134 2 2 s 0.53028 2 5 s 0.30172 2 1 px -1.38751 3 2 s -0.59009 3 4 s -0.52279 3 5 s -0.46681 3 1 px -1.11402 3 1 pz -0.38450 1.2 1.94397 -0.58734 2 1 py 0.47970 3 1 py 0.76718 2.2 1.46178 -0.25024 1 1 py 0.72829 2 1 py 0.29455 3 1 py -0.43147 3.2 0.09438 0.27005 1 1 py -0.63447 2 1 py 0.93479 3 1 py -0.69726 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 ============================= 222000 220 0.92763316 220200 220 -0.15978732 222000 202 -0.12949692 22ba00 220 -0.09291127 22ab00 220 0.09291127 222000 2ba -0.08069921 222000 2ab 0.08069921 22ba00 a2b 0.05488478 22ab00 b2a 0.05488478 Energy: -151.85982872 CI Coefficients of symmetry 2 ============================= 222b00 2a0 -0.65936202 222a00 2b0 0.65936202 222a00 20b -0.12434888 222b00 20a 0.12434888 222b00 a20 0.06803617 222a00 b20 -0.06803617 22a200 b20 -0.06798092 22b200 a20 0.06798092 222b00 0a2 0.06354478 222a00 0b2 -0.06354478 222a00 bba 0.05995520 222b00 aab 0.05995520 222a00 bab -0.05717428 222b00 aba -0.05717428 2b2200 2a0 -0.05291079 2a2200 2b0 0.05291079 22a200 bba 0.05138194 22b200 aab 0.05138194 Energy: -151.82484655 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 414.84 500 700 610 900 950 970 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 19.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 7.98 2.34 5.51 0.01 REAL TIME * 9.66 SEC DISK USED * 1.27 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: 22 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1497 conf 2688 CSFs N elec internal: 19143 conf 48762 CSFs N-1 el internal: 25684 conf 113148 CSFs N-2 el internal: 21306 conf 156366 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 ) Number of closed-shell orbitals: 3 ( 3 0 ) Number of active orbitals: 9 ( 6 3 ) Number of external orbitals: 169 ( 110 59 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.69 sec, npass= 1 Memory used: 1.62 MW Number of p-space configurations: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -151.85982872 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.74D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 113148 Number of internal configurations: 24660 Number of singly external configurations: 9573654 Number of doubly external configurations: 1052619 Total number of contracted configurations: 10650933 Total number of uncontracted configurations: 1171393554 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.31D+00 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 57.06373237 Core energy: -150.78079859 Zeroth-order valence energy: -11.75957051 Zeroth-order total energy: -105.47663672 First-order energy: -46.38319200 Diagonal Coupling coefficients finished. Storage: 7451329 words, CPU-Time: 0.54 seconds. Energy denominators for pairs finished in 0 passes. Storage: 714861 words, CPU-time: 0.01 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 1.03532729 -0.01059819 -151.87042691 -0.01059819 -0.37901981 0.35D-01 0.56D-01 3.96 2 1 1 1.09367204 -0.41048122 -152.27030994 -0.39988303 -0.00069640 0.40D-03 0.19D-03 12.67 3 1 1 1.09452331 -0.41273967 -152.27256839 -0.00225845 -0.00148374 0.12D-04 0.29D-05 21.30 4 1 1 1.09477368 -0.41286284 -152.27269156 -0.00012317 -0.00002437 0.41D-06 0.11D-06 29.91 5 1 1 1.09481179 -0.41287593 -152.27270465 -0.00001309 -0.00003664 0.18D-07 0.42D-08 38.51 6 1 1 1.09481835 -0.41287799 -152.27270671 -0.00000206 -0.00000122 0.90D-09 0.20D-09 47.06 7 1 1 1.09481978 -0.41287839 -152.27270711 -0.00000040 -0.00000128 0.51D-10 0.10D-10 55.60 8 1 1 1.09482002 -0.41287846 -152.27270718 -0.00000006 -0.00000006 0.31D-11 0.56D-12 64.15 Energies without level shift correction: 8 1 1 1.09482002 -0.38443245 -152.24426117 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00430388 0.00195983 Space S -0.11640743 0.03641554 Space P -0.26372113 0.05644465 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.1% S 13.2% 13.3% P 0.2% 66.0% 0.5% Initialization: 2.9% Other: 1.9% Total CPU: 64.2 seconds ===================================== gnormi= 1.00195983 gnorms= 0.03641554 gnormp= 0.05644465 gnorm= 1.09482002 ecorri= -0.00430388 ecorrs= -0.11640743 ecorrp= -0.26372113 ecorr= -0.41287846 Reference coefficients greater than 0.0500000 ============================================= 222222000220 0.9276332 222220200220 -0.1597867 22222/\00220 0.1313958 222222000202 -0.1294975 2222220002/\ 0.1141261 22222/\00/2\ -0.0872995 2222/2\002/\ -0.0692419 2222/20\02/\ -0.0628535 22222/\002/\ 0.0546113 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 0.00195983 -0.00430388 0.40363368 Singles 0.03641554 -0.11640738 -0.25004190 Pairs 0.05644465 -0.26372111 -0.56647024 Total 1.09482002 -0.38443237 -0.41287846 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.85982872 Nuclear energy 57.06373237 Kinetic energy 151.79606575 One electron energy -318.69552317 Two electron energy 109.35908362 Virial quotient -1.00314001 Correlation energy -0.41287846 !RSPT2 STATE 1.1 Energy -152.272707176363 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.25022398 0.00000000 0.08140938 Dipole moment /Debye 0.63600592 0.00000000 0.20692202 !RSPT expec <1.1|H|1.1> -152.251312533032 Correlation energy -0.42860432 !RSPT3 STATE 1.1 Energy -152.288433042399 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 414.84 500 700 610 900 950 970 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 19.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 191.54 183.57 2.34 5.51 0.01 REAL TIME * 196.27 SEC DISK USED * 1.27 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: 2 Singlet Number of electrons: 22 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1410 conf 2604 CSFs N elec internal: 19137 conf 48756 CSFs N-1 el internal: 25648 conf 113094 CSFs N-2 el internal: 20613 conf 155670 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 ) Number of closed-shell orbitals: 3 ( 3 0 ) Number of active orbitals: 9 ( 6 3 ) Number of external orbitals: 169 ( 110 59 ) 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -151.82484655 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.12D-01 Number of N-2 electron functions: 144 Number of N-1 electron functions: 113094 Number of internal configurations: 24102 Number of singly external configurations: 9545172 Number of doubly external configurations: 1052619 Total number of contracted configurations: 10621893 Total number of uncontracted configurations: 1166524770 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.30D+00 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 57.06373237 Core energy: -150.78079859 Zeroth-order valence energy: -11.19604400 Zeroth-order total energy: -104.91311022 First-order energy: -46.91173633 Diagonal Coupling coefficients finished. Storage: 7416048 words, CPU-Time: 0.72 seconds. Energy denominators for pairs finished in 0 passes. Storage: 713661 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 1.03987581 -0.01196274 -151.83680929 -0.01196274 -0.38276725 0.40D-01 0.56D-01 3.57 2 1 1 1.09630103 -0.41284658 -152.23769313 -0.40088384 0.00010587 0.48D-03 0.24D-03 13.16 3 1 1 1.09738151 -0.41539510 -152.24024165 -0.00254852 -0.00165748 0.17D-04 0.38D-05 22.80 4 1 1 1.09764185 -0.41552901 -152.24037556 -0.00013391 0.00001255 0.61D-06 0.19D-06 32.36 5 1 1 1.09769010 -0.41554551 -152.24039206 -0.00001650 -0.00004332 0.33D-07 0.68D-08 41.90 6 1 1 1.09769639 -0.41554752 -152.24039407 -0.00000201 0.00000029 0.19D-08 0.41D-09 51.39 7 1 1 1.09769844 -0.41554810 -152.24039465 -0.00000058 -0.00000161 0.13D-09 0.22D-10 60.96 8 1 1 1.09769865 -0.41554815 -152.24039470 -0.00000005 0.00000001 0.90D-11 0.16D-11 70.58 Energies without level shift correction: 8 1 1 1.09769865 -0.38623855 -152.21108510 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00360883 0.00159469 Space S -0.11986601 0.04017045 Space P -0.26276372 0.05593351 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.5% S 12.6% 13.2% P 0.2% 67.9% 0.5% Initialization: 1.4% Other: 1.7% Total CPU: 70.6 seconds ===================================== gnormi= 1.00159469 gnorms= 0.04017045 gnormp= 0.05593351 gnorm= 1.09769865 ecorri= -0.00360883 ecorrs= -0.11986601 ecorrp= -0.26276372 ecorr= -0.41554815 Reference coefficients greater than 0.0500000 ============================================= 222222/002\0 0.9324787 222222/0020\ -0.1758564 222222/00\/\ -0.1171285 222222/00\20 -0.0962172 22222/200\20 -0.0961397 222222/000\2 -0.0898658 2222/22002\0 0.0748279 222222/0002\ 0.0706065 22222/200\/\ -0.0678712 22222/200/\\ -0.0604354 22222/2002\0 0.0538870 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 0.00159469 -0.00360882 0.40778268 Singles 0.04017045 -0.11986594 -0.25792393 Pairs 0.05593351 -0.26276369 -0.56540689 Total 1.09769865 -0.38623845 -0.41554815 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.82484655 Nuclear energy 57.06373237 Kinetic energy 152.09710760 One electron energy -318.95855435 Two electron energy 109.65442729 Virial quotient -1.00094208 Correlation energy -0.41554815 !RSPT2 STATE 1.2 Energy -152.240394696793 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.84431743 0.00000000 -0.42123940 Dipole moment /Debye 2.14604085 0.00000000 -1.07068376 !RSPT expec <1.2|H|1.2> -152.215455289160 Correlation energy -0.42877069 !RSPT3 STATE 1.2 Energy -152.253617241500 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 414.84 500 700 610 900 950 970 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 19.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 389.88 198.34 183.57 2.34 5.51 0.01 REAL TIME * 397.38 SEC DISK USED * 1.27 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: 22 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1497 conf 2688 CSFs N elec internal: 19143 conf 48762 CSFs N-1 el internal: 25684 conf 113148 CSFs N-2 el internal: 21306 conf 156366 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 ) Number of closed-shell orbitals: 3 ( 3 0 ) Number of active orbitals: 9 ( 6 3 ) Number of external orbitals: 169 ( 110 59 ) 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: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -151.85982872 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.74D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 113148 Number of internal configurations: 24660 Number of singly external configurations: 9573654 Number of doubly external configurations: 1052619 Total number of contracted configurations: 10650933 Total number of uncontracted configurations: 1171393554 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.31D+00 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 57.06373237 Core energy: -150.78079859 Zeroth-order valence energy: -7.88251461 Zeroth-order total energy: -101.59958083 First-order energy: -50.26024789 Diagonal Coupling coefficients finished. Storage: 7451329 words, CPU-Time: 0.77 seconds. Energy denominators for pairs finished in 0 passes. Storage: 714861 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 1.03318618 -0.00995585 -151.86978458 -0.00995585 -0.37600461 0.33D-01 0.56D-01 3.80 2 1 1 1.09099999 -0.40664876 -152.26647748 -0.39669290 -0.00075853 0.35D-03 0.18D-03 13.55 3 1 1 1.09175692 -0.40878585 -152.26861458 -0.00213710 -0.00140979 0.10D-04 0.27D-05 23.08 4 1 1 1.09199810 -0.40890257 -152.26873129 -0.00011671 -0.00002748 0.33D-06 0.10D-06 32.62 5 1 1 1.09203248 -0.40891436 -152.26874308 -0.00001179 -0.00003359 0.14D-07 0.36D-08 42.12 6 1 1 1.09203864 -0.40891629 -152.26874501 -0.00000193 -0.00000134 0.65D-09 0.16D-09 51.52 7 1 1 1.09203991 -0.40891664 -152.26874536 -0.00000035 -0.00000113 0.34D-10 0.82D-11 61.07 8 1 1 1.09204012 -0.40891670 -152.26874542 -0.00000006 -0.00000007 0.20D-11 0.45D-12 70.43 Energies without level shift correction: 8 1 1 1.09204012 -0.38130466 -152.24113338 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00417178 0.00180323 Space S -0.11430250 0.03434691 Space P -0.26283038 0.05588999 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.8% S 12.6% 13.2% P 0.2% 67.6% 0.4% Initialization: 1.4% Other: 1.7% Total CPU: 70.4 seconds ===================================== gnormi= 1.00180323 gnorms= 0.03434691 gnormp= 0.05588999 gnorm= 1.09204012 ecorri= -0.00417178 ecorrs= -0.11430250 ecorrp= -0.26283038 ecorr= -0.40891670 Reference coefficients greater than 0.0500000 ============================================= 222222000220 0.9276332 222220200220 -0.1597867 22222/\00220 0.1313958 222222000202 -0.1294975 2222220002/\ 0.1141261 22222/\00/2\ -0.0872995 2222/2\002/\ -0.0692419 2222/20\02/\ -0.0628535 22222/\002/\ 0.0546113 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 0.00180323 -0.00417178 0.39996887 Singles 0.03434691 -0.11430246 -0.24515930 Pairs 0.05588999 -0.26283036 -0.56372627 Total 1.09204012 -0.38130459 -0.40891670 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.85982872 Nuclear energy 57.06373237 Kinetic energy 151.78334644 One electron energy -318.68371156 Two electron energy 109.35123377 Virial quotient -1.00319797 Correlation energy -0.40891670 !RSPT2 STATE 1.1 Energy -152.268745420724 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.25032131 0.00000000 0.09508448 Dipole moment /Debye 0.63625331 0.00000000 0.24168065 !RSPT expec <1.1|H|1.1> -152.252204912195 Correlation energy -0.42849055 !RSPT3 STATE 1.1 Energy -152.288319271596 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 414.84 500 700 610 900 950 970 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 19.60 500 610 700 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 * 586.81 196.93 198.34 183.57 2.34 5.51 0.01 REAL TIME * 597.06 SEC DISK USED * 1.27 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: 2 Singlet Number of electrons: 22 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1410 conf 2604 CSFs N elec internal: 19137 conf 48756 CSFs N-1 el internal: 25648 conf 113094 CSFs N-2 el internal: 20613 conf 155670 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 ) Number of closed-shell orbitals: 3 ( 3 0 ) Number of active orbitals: 9 ( 6 3 ) Number of external orbitals: 169 ( 110 59 ) 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -151.82484655 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.12D-01 Number of N-2 electron functions: 144 Number of N-1 electron functions: 113094 Number of internal configurations: 24102 Number of singly external configurations: 9545172 Number of doubly external configurations: 1052619 Total number of contracted configurations: 10621893 Total number of uncontracted configurations: 1166524770 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.30D+00 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 57.06373237 Core energy: -150.78079859 Zeroth-order valence energy: -7.51804183 Zeroth-order total energy: -101.23510804 First-order energy: -50.58973851 Diagonal Coupling coefficients finished. Storage: 7416048 words, CPU-Time: 0.76 seconds. Energy denominators for pairs finished in 0 passes. Storage: 713661 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 1.03378179 -0.01013454 -151.83498109 -0.01013454 -0.37508877 0.34D-01 0.54D-01 3.69 2 1 1 1.08899671 -0.40310533 -152.22795188 -0.39297080 -0.00005115 0.35D-03 0.21D-03 13.27 3 1 1 1.08981816 -0.40535602 -152.23020257 -0.00225069 -0.00147992 0.11D-04 0.29D-05 22.78 4 1 1 1.09006198 -0.40547592 -152.23032247 -0.00011990 0.00000290 0.33D-06 0.13D-06 32.48 5 1 1 1.09009723 -0.40548806 -152.23033461 -0.00001214 -0.00003581 0.15D-07 0.40D-08 42.02 6 1 1 1.09010311 -0.40548991 -152.23033646 -0.00000185 -0.00000022 0.70D-09 0.22D-09 51.57 7 1 1 1.09010444 -0.40549028 -152.23033683 -0.00000037 -0.00000122 0.40D-10 0.96D-11 61.12 8 1 1 1.09010464 -0.40549033 -152.23033688 -0.00000005 -0.00000002 0.22D-11 0.58D-12 70.57 Energies without level shift correction: 8 1 1 1.09010464 -0.37845894 -152.20330549 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00339908 0.00136480 Space S -0.11472730 0.03437241 Space P -0.26033255 0.05436743 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.6% S 12.6% 13.2% P 0.2% 67.7% 0.4% Initialization: 1.4% Other: 1.8% Total CPU: 70.6 seconds ===================================== gnormi= 1.00136480 gnorms= 0.03437241 gnormp= 0.05436743 gnorm= 1.09010464 ecorri= -0.00339908 ecorrs= -0.11472730 ecorrp= -0.26033255 ecorr= -0.40549033 Reference coefficients greater than 0.0500000 ============================================= 222222/002\0 0.9324787 222222/0020\ -0.1758564 222222/00\/\ -0.1171285 222222/00\20 -0.0962172 22222/200\20 -0.0961397 222222/000\2 -0.0898658 2222/22002\0 0.0748279 222222/0002\ 0.0706065 22222/200\/\ -0.0678712 22222/200/\\ -0.0604354 22222/2002\0 0.0538870 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 0.00136480 -0.00339908 0.39820654 Singles 0.03437241 -0.11472726 -0.24584333 Pairs 0.05436743 -0.26033253 -0.55785354 Total 1.09010464 -0.37845887 -0.40549033 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.82484655 Nuclear energy 57.06373237 Kinetic energy 152.10619210 One electron energy -318.98766215 Two electron energy 109.69359290 Virial quotient -1.00081617 Correlation energy -0.40549033 !RSPT2 STATE 1.2 Energy -152.230336882527 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.84813741 0.00000000 -0.42251693 Dipole moment /Debye 2.15575027 0.00000000 -1.07393092 !RSPT expec <1.2|H|1.2> -152.216450450223 Correlation energy -0.42688923 !RSPT3 STATE 1.2 Energy -152.251735784470 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 414.84 500 700 610 900 950 970 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 19.60 500 610 700 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 * 785.06 198.25 196.93 198.34 183.57 2.34 5.51 0.01 REAL TIME * 798.04 SEC DISK USED * 1.27 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -152.251735784470 RS3 RS3 RS3 RS3 MULTI -152.25173578 -152.28831927 -152.25361724 -152.28843304 -151.82484655 ********************************************************************************************************************************** Molpro calculation terminated