Working directory : /state/partition2/1192500/molpro.hV6eBM7iAP/ Global scratch directory : /state/partition2/1192500/molpro.hV6eBM7iAP/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1192500/molpro.hV6eBM7iAP/ 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 S0,1A2,2A2 calculation (complete valence pi ac memory,2000,m file,2,ketene_sa3cas10_avtz_2a2.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,9,3,4,0 closed,5,0,1,0 wf,22,1,0 wf,22,4,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,22,1,0} {RS3,shift=0.3 wf,22,4,0} {RS3,shift=0.3 state,1,2 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} {RS3,shift=0.3,ipea=0.25 state,1,2 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(10,10)/aug-cc-pVTZ S0,1A2,2A2 calculation (complete val 64 bit serial version DATE: 09-Dec-21 TIME: 22:30:57 ********************************************************************************************************************************** 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_sa3cas10_avtz_2a2.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(2:3) = 0.00000000 0.00000000 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(1:3) = -0.40162300 -1.07187083 0.48536794 _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(1:3) = -151.91137417 -151.76091410 -151.67686689 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -151.78305172 _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(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:3) = 7.25690120 7.25690120 7.25690120 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = -3.45970300 -3.45970300 -3.45970300 _SYM_CATION = 2.00000000 _TRDMX(1:2) = -0.00000000 -0.00000000 _TRDMY(1:2) = -0.00000000 -0.00000000 _TRDMZ(1:2) = -0.00000000 -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 * 0.13 0.02 REAL TIME * 0.20 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: 0.92 SEC SORT2 READ 34593670. AND WROTE 37398346. INTEGRALS IN 846 RECORDS. CPU TIME: 0.54 SEC, REAL TIME: 0.73 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 * 3.96 3.83 0.02 REAL TIME * 5.00 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 ( 4 3 3 0 ) Number of external orbitals: 168 ( 64 37 45 22 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 4984 (15912 determinants, 63504 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=4 Number of states: 2 Number of CSFs: 4788 (15912 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: 0.33333 Weight factors for state symmetry 2: 0.33333 0.33333 Number of orbital rotations: 890 ( 23 closed/active, 365 closed/virtual, 0 active/active, 502 active/virtual ) Total number of variables: 48626 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 15 49 0 -151.78305172 -151.78305172 -0.00000000 0.00008282 0.00000000 0.00000002 0.40E-08 1.12 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.96E-08) Final energy: -151.78305172 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99817 2.1 2.00000 0.00000 2 1 s 1.00014 3.1 2.00000 0.00000 1 1 s 1.00020 4.1 2.00000 0.00000 3 2 s 0.94197 3 1 pz 0.28789 5.1 2.00000 0.00000 1 2 s 0.72414 1 1 pz -0.32520 4 1 s 0.72048 4 3 s -0.32442 6.1 1.00000 0.00000 1 2 s -0.29179 1 4 s 0.25518 1 1 pz -0.52341 2 2 s -0.81327 2 1 pz 0.29109 7.1 1.00000 0.00000 1 1 pz 0.27763 2 2 s -0.27004 2 1 pz -0.69183 2 3 pz 0.28327 3 1 pz 0.73388 8.1 1.00000 0.00000 1 2 s -0.48080 1 4 s 0.59781 1 1 pz -0.64349 2 2 s 1.26136 2 5 s 0.47704 2 1 pz 0.39100 3 2 s -0.53558 3 4 s -0.31913 3 5 s -0.39483 3 1 pz 1.02994 3 3 pz -0.25813 9.1 1.00000 0.00000 1 2 s 0.76463 1 4 s -0.59714 1 5 s -0.64360 1 1 pz 0.95602 1 2 pz 0.29992 2 2 s -0.42025 2 5 s 0.87810 2 1 pz 1.80067 3 2 s -0.40506 3 4 s -0.57702 3 5 s -0.64248 3 1 pz 0.75341 4 2 s 0.46924 4 3 s 0.62734 1.2 1.00000 0.00000 2 1 px 0.54948 3 1 px 0.71690 2.2 1.00000 0.00000 1 1 px 0.72701 2 1 px 0.26226 3 1 px -0.48646 3.2 1.00000 0.00000 1 1 px -0.63646 2 1 px 0.97650 3 1 px -0.82673 1.3 2.00000 0.00000 1 1 py 0.69214 4 1 s 0.84281 4 3 s -0.43094 2.3 1.00000 0.00000 2 1 py 0.49564 3 1 py 0.78619 3.3 1.00000 0.00000 2 1 py 0.88402 3 1 py -0.66529 4 1 s -0.33434 4.3 1.00000 0.00000 1 3 py -0.39411 1 4 py -1.18911 2 4 py 1.05748 4 3 s 0.75825 4 4 s 3.16297 CI Coefficients of symmetry 1 ============================= 2200 220 200 0.95779777 2200 220 020 -0.11468587 2200 202 200 -0.10077674 2200 2ab 200 0.06179184 2200 2ba 200 -0.06179184 2200 022 200 -0.05446448 2200 a2b ba0 0.05114996 2200 b2a ab0 0.05114996 Energy: -151.91137417 CI Coefficients of symmetry 4 ============================= 2200 2a0 20b -0.05718640 0.67406312 2200 2b0 20a 0.05718640 -0.67406312 2200 2a0 2b0 0.66962623 0.05701956 2200 2b0 2a0 -0.66962623 -0.05701956 2200 20a 2b0 -0.09795281 -0.00863662 2200 20b 2a0 0.09795281 0.00863662 2200 2a0 02b 0.00605159 -0.07734502 2200 2b0 02a -0.00605159 0.07734502 2200 a20 b20 -0.06778727 -0.00917538 2200 b20 a20 0.06778727 0.00917538 2200 aba 2b0 0.06248466 0.00386962 2200 bab 2a0 0.06248466 0.00386962 2200 0a2 2b0 -0.06130795 -0.00557621 2200 0b2 2a0 0.06130795 0.00557621 2200 0a2 20b 0.00447066 -0.05447531 2200 0b2 20a -0.00447066 0.05447531 2200 aba 20b -0.00614386 0.05312707 2200 bab 20a -0.00614386 0.05312707 Energy: -151.76091410 -151.67686689 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -151.911374171971 Nuclear energy 58.50428779 Kinetic energy 152.28613839 One electron energy -322.39472755 Two electron energy 111.97906559 Virial ratio 1.99753908 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.40162301 Dipole moment /Debye 0.00000000 0.00000000 -1.02082386 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -151.760914104515 Nuclear energy 58.50428779 Kinetic energy 152.67804117 One electron energy -322.62706315 Two electron energy 112.36186126 Virial ratio 1.99399307 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.07187083 Dipole moment /Debye 0.00000000 0.00000000 -2.72442391 Results for state 2.4 ===================== !MCSCF STATE 2.4 Energy -151.676866889385 Nuclear energy 58.50428779 Kinetic energy 150.83274820 One electron energy -316.84530521 Two electron energy 106.66415053 Virial ratio 2.00559639 !MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 0.48536795 Dipole moment /Debye 0.00000000 0.00000000 1.23368227 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> -0.401623007976 au = -1.020823864076 Debye !MCSCF expec <1.4|DMZ|1.4> -1.071870832041 au = -2.724423907059 Debye !MCSCF expec <2.4|DMZ|2.4> 0.485367949951 au = 1.233682274989 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.68562 3 1 s 0.99817 2.1 2.00000 -11.35857 2 1 s 1.00014 3.1 2.00000 -11.30199 1 1 s 1.00020 4.1 2.00000 -1.25999 3 2 s 0.94197 3 1 pz 0.28789 5.1 2.00000 -0.90589 1 2 s 0.72414 1 1 pz -0.32520 4 1 s 0.72048 4 3 s -0.32442 6.1 1.97995 -1.06968 2 2 s -0.78050 3 1 pz 0.66667 7.1 1.97942 -0.89040 1 2 s 0.32385 1 1 pz 0.55556 2 2 s 0.34657 2 1 pz -0.71036 3 1 pz 0.38827 8.1 0.02656 0.61639 1 2 s -0.68524 1 4 s 0.74697 1 1 pz -0.89711 2 2 s 1.33113 3 2 s -0.39162 3 1 pz 0.75917 4 2 s -0.35786 4 3 s -0.41804 9.1 0.01340 1.27462 1 2 s 0.58882 1 4 s -0.39406 1 5 s -0.66848 1 1 pz 0.72387 1 2 pz 0.28469 2 5 s 0.97992 2 1 pz 1.83514 3 2 s -0.54531 3 4 s -0.64555 3 5 s -0.73048 3 1 pz 1.02425 4 2 s 0.38049 4 3 s 0.52743 1.2 1.94751 -0.65098 2 1 px 0.51791 3 1 px 0.75552 2.2 1.32244 -0.29539 1 1 px 0.72870 2 1 px 0.30151 3 1 px -0.45803 3.2 0.06336 0.31048 1 1 px -0.64199 2 1 px 0.98241 3 1 px -0.80837 1.3 2.00000 -0.66697 1 1 py 0.69214 4 1 s 0.84281 4 3 s -0.43094 2.3 1.95229 -0.64272 2 1 py 0.46619 3 1 py 0.80837 3.3 0.33389 0.03924 1 3 py -0.38447 1 4 py -1.18130 2 4 py 1.04753 4 3 s 0.76620 4 4 s 3.14777 4.3 0.38120 0.05407 2 1 py 0.88632 3 1 py -0.64173 4 1 s -0.33944 4 4 s 0.31617 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 220 200 0.95622481 2200 220 002 -0.11247375 2200 202 200 -0.10188352 2200 220 b0a -0.05626313 2200 220 a0b 0.05626313 2200 022 200 -0.05452961 2200 a2b b0a 0.05214636 2200 b2a a0b 0.05214636 Energy: -151.91137417 CI Coefficients of symmetry 4 ============================= 2200 2a0 2b0 -0.11144541 0.66528433 2200 2b0 2a0 0.11144541 -0.66528433 2200 2a0 20b 0.65893771 0.11027703 2200 2b0 20a -0.65893771 -0.11027703 2200 20a 20b -0.10961102 -0.01104645 2200 20b 20a 0.10961102 0.01104645 2200 2b0 0a2 -0.00649927 0.07629710 2200 2a0 0b2 0.00649927 -0.07629710 2200 a20 b02 -0.06706722 -0.01279736 2200 b20 a02 0.06706722 0.01279736 2200 b20 20a 0.06593592 0.01104659 2200 a20 20b -0.06593592 -0.01104659 2200 0a2 20b -0.05976950 -0.00961826 2200 0b2 20a 0.05976950 0.00961826 2200 aba 20b 0.05363931 0.00718177 2200 bab 20a 0.05363931 0.00718177 2200 0a2 2b0 0.00951621 -0.05337520 2200 0b2 2a0 -0.00951621 0.05337520 2200 02a 20b 0.05094425 0.00845394 2200 02b 20a -0.05094425 -0.00845394 2200 aba 2b0 -0.01029118 0.05054780 2200 bab 2a0 -0.01029118 0.05054780 Energy: -151.76091410 -151.67686689 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 219.52 500 700 610 900 950 970 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 * 5.83 1.87 3.83 0.02 REAL TIME * 7.10 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: 2390 conf 4984 CSFs N elec internal: 74593 conf 248094 CSFs N-1 el internal: 73621 conf 407052 CSFs N-2 el internal: 40311 conf 346326 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 ( 4 3 3 0 ) Number of external orbitals: 168 ( 64 37 45 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: 0.94 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -151.91137417 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.89D-03 Number of N-2 electron functions: 169 Number of N-1 electron functions: 407052 Number of internal configurations: 62702 Number of singly external configurations: 18085568 Number of doubly external configurations: 616251 Total number of contracted configurations: 18764521 Total number of uncontracted configurations: 1302293652 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: -151.57052776 Zeroth-order valence energy: -11.73530990 Zeroth-order total energy: -104.80154986 First-order energy: -47.10982431 Diagonal Coupling coefficients finished. Storage:21038623 words, CPU-Time: 1.65 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4487451 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 1.03756894 -0.01127068 -151.92264485 -0.01127068 -0.38816836 0.38D-01 0.56D-01 8.90 2 1 1 1.09460040 -0.41584944 -152.32722361 -0.40457876 0.00091741 0.66D-03 0.31D-03 18.24 3 1 1 1.09343531 -0.41815443 -152.32952860 -0.00230499 -0.00181027 0.20D-04 0.59D-05 27.56 4 1 1 1.09383251 -0.41833641 -152.32971059 -0.00018198 0.00006131 0.71D-06 0.20D-06 36.82 5 1 1 1.09384807 -0.41834319 -152.32971736 -0.00000678 -0.00004775 0.31D-07 0.74D-08 46.07 6 1 1 1.09385590 -0.41834566 -152.32971984 -0.00000247 0.00000229 0.16D-08 0.33D-09 55.27 7 1 1 1.09385667 -0.41834585 -152.32972003 -0.00000019 -0.00000172 0.87D-10 0.16D-10 64.49 8 1 1 1.09385689 -0.41834591 -152.32972008 -0.00000006 0.00000009 0.54D-11 0.85D-12 73.70 Energies without level shift correction: 8 1 1 1.09385689 -0.39018884 -152.30156302 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00649817 0.00313183 Space S -0.11969349 0.03675845 Space P -0.26399719 0.05396661 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.3% S 24.0% 27.2% P 0.3% 34.9% 0.2% Initialization: 3.6% Other: 3.5% Total CPU: 73.7 seconds ===================================== gnormi= 1.00313183 gnorms= 0.03675845 gnormp= 0.05396661 gnorm= 1.09385689 ecorri= -0.00649817 ecorrs= -0.11969349 ecorrp= -0.26399719 ecorr= -0.41834591 Reference coefficients greater than 0.0500000 ============================================= 2222002202200 0.9562248 2222002202002 -0.1124737 2222002022200 -0.1018837 222200/2\2/0\ -0.0887969 2222002202/0\ 0.0795681 222/\02/\2200 -0.0761918 2222002/\2200 0.0671342 2222002/\2/0\ 0.0636439 2222000222200 -0.0545296 22/2\02202/0\ 0.0505364 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 0.00313183 -0.00649816 0.40441163 Singles 0.03675845 -0.11969342 -0.25666171 Pairs 0.05396661 -0.26399716 -0.56609583 Total 1.09385689 -0.39018875 -0.41834591 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.91137417 Nuclear energy 58.50428779 Kinetic energy 152.21846573 One electron energy -321.70309771 Two electron energy 110.86908983 Virial quotient -1.00073089 Correlation energy -0.41834591 !RSPT2 STATE 1.1 Energy -152.329720081861 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.40420533 Dipole moment /Debye 0.00000000 0.00000000 -1.02738748 !RSPT expec <1.1|H|1.1> -152.308816367495 Correlation energy -0.43474487 !RSPT3 STATE 1.1 Energy -152.346119042249 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 219.52 500 700 610 900 950 970 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 * 337.63 331.80 1.87 3.83 0.02 REAL TIME * 345.92 SEC DISK USED * 979.82 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: 8 Maximum number of spin couplings: 429 Reference space: 2131 conf 4788 CSFs N elec internal: 74257 conf 247632 CSFs N-1 el internal: 71713 conf 405330 CSFs N-2 el internal: 37747 conf 345163 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 ( 4 3 3 0 ) Number of external orbitals: 168 ( 64 37 45 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: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -151.76091410 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 405330 Number of internal configurations: 61492 Number of singly external configurations: 17992870 Number of doubly external configurations: 616251 Total number of contracted configurations: 18670613 Total number of uncontracted configurations: 1297702835 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.30D+00 FXMAX= 0.31D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 58.50428779 Core energy: -151.57052776 Zeroth-order valence energy: -10.98102855 Zeroth-order total energy: -104.04726852 First-order energy: -47.71364559 Diagonal Coupling coefficients finished. Storage:20778902 words, CPU-Time: 1.69 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4477619 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 1.05033163 -0.01509949 -151.77601359 -0.01509949 -0.40223218 0.50D-01 0.57D-01 8.13 2 1 1 1.10515145 -0.42972263 -152.19063674 -0.41462314 0.00228240 0.88D-03 0.42D-03 17.54 3 1 1 1.10484194 -0.43266272 -152.19357682 -0.00294008 -0.00226575 0.42D-04 0.10D-04 26.86 4 1 1 1.10509511 -0.43282736 -152.19374146 -0.00016464 0.00015451 0.22D-05 0.58D-06 36.21 5 1 1 1.10515594 -0.43284951 -152.19376362 -0.00002216 -0.00007415 0.16D-06 0.33D-07 45.53 6 1 1 1.10515639 -0.43284991 -152.19376402 -0.00000040 0.00000838 0.13D-07 0.25D-08 54.82 7 1 1 1.10516028 -0.43285103 -152.19376514 -0.00000112 -0.00000351 0.11D-08 0.21D-09 64.10 8 1 1 1.10515991 -0.43285091 -152.19376501 0.00000012 0.00000054 0.12D-09 0.19D-10 73.40 9 1 1 1.10516020 -0.43285099 -152.19376509 -0.00000008 -0.00000021 0.10D-10 0.19D-11 82.67 Energies without level shift correction: 9 1 1 1.10516020 -0.40130293 -152.16221703 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00502571 0.00254303 Space S -0.13039971 0.04765688 Space P -0.26587751 0.05496028 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.2% S 24.4% 28.3% P 0.3% 35.4% 0.2% Initialization: 2.7% Other: 3.4% Total CPU: 82.7 seconds ===================================== gnormi= 1.00254303 gnorms= 0.04765688 gnormp= 0.05496028 gnorm= 1.10516020 ecorri= -0.00502571 ecorrs= -0.13039971 ecorrp= -0.26587751 ecorr= -0.43285099 Reference coefficients greater than 0.0500000 ============================================= 2222002/0220\ 0.9318800 2222002/022\0 -0.1575997 22220020/220\ -0.1550145 222200/202\02 -0.0948472 222200/20220\ -0.0932471 2222000/2220\ -0.0845270 222200//\220\ -0.0808497 222200//\2\02 -0.0737308 22220002/220\ 0.0720464 222200/\/220\ 0.0605996 Coefficients of singly external configurations greater than 0.0500000 ===================================================================== 2222002\02200 12.3 -0.0547388 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 0.00254303 -0.00502571 0.42200942 Singles 0.04765688 -0.13039973 -0.28130195 Pairs 0.05496028 -0.26587752 -0.57355846 Total 1.10516020 -0.40130296 -0.43285099 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.76091410 Nuclear energy 58.50428779 Kinetic energy 152.56404711 One electron energy -321.80843691 Two electron energy 111.11038402 Virial quotient -0.99757294 Correlation energy -0.43285099 !RSPT2 STATE 1.4 Energy -152.193765094336 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.92328262 Dipole moment /Debye 0.00000000 0.00000000 -2.34675035 !RSPT expec <1.4|H|1.4> -152.162279476612 Correlation energy -0.44357305 !RSPT3 STATE 1.4 Energy -152.204487153295 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 219.52 500 700 610 900 950 970 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 * 680.99 343.36 331.80 1.87 3.83 0.02 REAL TIME * 696.58 SEC DISK USED * 979.82 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 4 Singlet Number of electrons: 22 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 2131 conf 4788 CSFs N elec internal: 74257 conf 247632 CSFs N-1 el internal: 71713 conf 405330 CSFs N-2 el internal: 37747 conf 345163 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 ( 4 3 3 0 ) Number of external orbitals: 168 ( 64 37 45 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: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -151.67686689 1 -151.76091410 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.22D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 405330 Number of internal configurations: 61492 Number of singly external configurations: 17992870 Number of doubly external configurations: 616251 Total number of contracted configurations: 18670613 Total number of uncontracted configurations: 1297702835 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D+00 FXMAX= 0.35D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 58.50428779 Core energy: -151.57052776 Zeroth-order valence energy: -14.53903099 Zeroth-order total energy: -107.60527096 First-order energy: -44.07159593 Diagonal Coupling coefficients finished. Storage:20778902 words, CPU-Time: 1.59 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4477619 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 2 1.04154436 -0.01246331 -151.68933020 -0.01246331 -0.35000196 0.42D-01 0.45D-01 13.81 2 1 2 1.09204037 -0.39032535 -152.06719224 -0.37786204 -0.00239952 0.45D-03 0.18D-03 23.18 3 1 2 1.09530648 -0.39341212 -152.07027901 -0.00308677 -0.00141384 0.15D-04 0.31D-05 32.50 4 1 2 1.09567609 -0.39357421 -152.07044110 -0.00016209 -0.00009494 0.75D-06 0.16D-06 41.83 5 1 2 1.09574162 -0.39359589 -152.07046278 -0.00002169 -0.00003721 0.49D-07 0.86D-08 51.08 6 1 2 1.09575413 -0.39359978 -152.07046667 -0.00000389 -0.00000439 0.38D-08 0.69D-09 60.32 7 1 2 1.09575734 -0.39360071 -152.07046760 -0.00000093 -0.00000146 0.31D-09 0.50D-10 69.54 8 1 2 1.09575808 -0.39360093 -152.07046782 -0.00000021 -0.00000024 0.27D-10 0.46D-11 78.76 Energies without level shift correction: 8 1 2 1.09575808 -0.36487350 -152.04174039 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00766436 0.00407281 Space S -0.12503043 0.04432265 Space P -0.23217871 0.04736263 ===================================== Analysis of CPU times by interactions ===================================== I S P I 12.9% S 22.4% 25.8% P 0.3% 32.5% 0.2% Initialization: 2.7% Other: 3.2% Total CPU: 78.8 seconds ===================================== gnormi= 1.00407281 gnorms= 0.04432265 gnormp= 0.04736263 gnorm= 1.09575808 ecorri= -0.00766436 ecorrs= -0.12503043 ecorrp= -0.23217871 ecorr= -0.39360093 Reference coefficients greater than 0.0500000 ============================================= 2222002/022\0 0.9408544 2222002/0220\ 0.1559551 2222002/020\2 -0.1078996 222200//\22\0 -0.0808253 2222000/222\0 -0.0754841 2222002/02/\\ -0.0752696 222200//\2/\\ -0.0689590 222200/202/\\ -0.0629391 222200/202\/\ -0.0571563 222200/\/22\0 0.0544292 22220002/22\0 0.0524803 222/\020/22\0 -0.0523246 RESULTS FOR STATE 2.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00407281 -0.00766436 0.37706521 Singles 0.04432265 -0.12503035 -0.26974871 Pairs 0.04736263 -0.23217868 -0.50091743 Total 1.09575808 -0.36487338 -0.39360093 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.67686689 Nuclear energy 58.50428779 Kinetic energy 151.74973519 One electron energy -317.52578126 Two electron energy 106.95102566 Virial quotient -1.00211356 Correlation energy -0.39360093 !RSPT2 STATE 2.4 Energy -152.070467817378 Properties without orbital relaxation: !RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 0.47837609 Dipole moment /Debye 0.00000000 0.00000000 1.21591074 !RSPT expec <2.4|H|2.4> -152.047807789709 Correlation energy -0.40646151 !RSPT3 STATE 2.4 Energy -152.083328403690 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 219.52 500 700 610 900 950 970 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 * 1020.17 339.18 343.36 331.80 1.87 3.83 0.02 REAL TIME * 1042.14 SEC DISK USED * 979.82 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: 2390 conf 4984 CSFs N elec internal: 74593 conf 248094 CSFs N-1 el internal: 73621 conf 407052 CSFs N-2 el internal: 40311 conf 346326 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 ( 4 3 3 0 ) Number of external orbitals: 168 ( 64 37 45 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 -151.91137417 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.89D-03 Number of N-2 electron functions: 169 Number of N-1 electron functions: 407052 Number of internal configurations: 62702 Number of singly external configurations: 18085568 Number of doubly external configurations: 616251 Total number of contracted configurations: 18764521 Total number of uncontracted configurations: 1302293652 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: -151.57052776 Zeroth-order valence energy: -7.81567840 Zeroth-order total energy: -100.88191836 First-order energy: -51.02945581 Diagonal Coupling coefficients finished. Storage:21038623 words, CPU-Time: 1.67 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4487451 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 1.03487433 -0.01046230 -151.92183647 -0.01046230 -0.38534957 0.35D-01 0.56D-01 8.53 2 1 1 1.09212704 -0.41267194 -152.32404611 -0.40220964 0.00064990 0.52D-03 0.29D-03 17.87 3 1 1 1.09093221 -0.41481761 -152.32619178 -0.00214567 -0.00170063 0.15D-04 0.49D-05 27.22 4 1 1 1.09131331 -0.41498782 -152.32636199 -0.00017021 0.00004507 0.46D-06 0.16D-06 36.51 5 1 1 1.09132914 -0.41499434 -152.32636851 -0.00000652 -0.00004244 0.19D-07 0.54D-08 45.74 6 1 1 1.09133613 -0.41499653 -152.32637070 -0.00000219 0.00000148 0.86D-09 0.23D-09 55.03 7 1 1 1.09133691 -0.41499673 -152.32637090 -0.00000020 -0.00000144 0.44D-10 0.10D-10 64.27 8 1 1 1.09133709 -0.41499678 -152.32637095 -0.00000005 0.00000005 0.24D-11 0.53D-12 73.51 Energies without level shift correction: 8 1 1 1.09133709 -0.38759565 -152.29896982 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00634832 0.00295268 Space S -0.11772672 0.03467750 Space P -0.26352061 0.05370691 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.4% S 24.1% 27.3% P 0.3% 35.1% 0.2% Initialization: 3.0% Other: 3.6% Total CPU: 73.5 seconds ===================================== gnormi= 1.00295268 gnorms= 0.03467750 gnormp= 0.05370691 gnorm= 1.09133709 ecorri= -0.00634832 ecorrs= -0.11772672 ecorrp= -0.26352061 ecorr= -0.41499678 Reference coefficients greater than 0.0500000 ============================================= 2222002202200 0.9562248 2222002202002 -0.1124737 2222002022200 -0.1018837 222200/2\2/0\ -0.0887969 2222002202/0\ 0.0795681 222/\02/\2200 -0.0761918 2222002/\2200 0.0671342 2222002/\2/0\ 0.0636439 2222000222200 -0.0545296 22/2\02202/0\ 0.0505364 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 0.00295268 -0.00634832 0.40140247 Singles 0.03467750 -0.11772667 -0.25209880 Pairs 0.05370691 -0.26352058 -0.56430044 Total 1.09133709 -0.38759557 -0.41499678 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.91137417 Nuclear energy 58.50428779 Kinetic energy 152.26191440 One electron energy -321.77792520 Two electron energy 110.94726646 Virial quotient -1.00042333 Correlation energy -0.41499678 !RSPT2 STATE 1.1 Energy -152.326370946976 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.40746212 Dipole moment /Debye 0.00000000 0.00000000 -1.03566540 !RSPT expec <1.1|H|1.1> -152.309576729359 Correlation energy -0.43457322 !RSPT3 STATE 1.1 Energy -152.345947387622 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 219.52 500 700 610 900 950 970 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 * 1351.59 331.41 339.18 343.36 331.80 1.87 3.83 0.02 REAL TIME * 1380.30 SEC DISK USED * 979.82 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: 8 Maximum number of spin couplings: 429 Reference space: 2131 conf 4788 CSFs N elec internal: 74257 conf 247632 CSFs N-1 el internal: 71713 conf 405330 CSFs N-2 el internal: 37747 conf 345163 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 ( 4 3 3 0 ) Number of external orbitals: 168 ( 64 37 45 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: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -151.76091410 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 405330 Number of internal configurations: 61492 Number of singly external configurations: 17992870 Number of doubly external configurations: 616251 Total number of contracted configurations: 18670613 Total number of uncontracted configurations: 1297702835 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.30D+00 FXMAX= 0.31D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 58.50428779 Core energy: -151.57052776 Zeroth-order valence energy: -7.29999124 Zeroth-order total energy: -100.36623121 First-order energy: -51.39468289 Diagonal Coupling coefficients finished. Storage:20778902 words, CPU-Time: 1.67 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4477619 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 1.03924334 -0.01177300 -151.77268711 -0.01177300 -0.39180638 0.39D-01 0.55D-01 8.17 2 1 1 1.09408517 -0.41689117 -152.17780528 -0.40511817 0.00160753 0.54D-03 0.32D-03 17.57 3 1 1 1.09326773 -0.41923250 -152.18014660 -0.00234132 -0.00187255 0.19D-04 0.55D-05 26.98 4 1 1 1.09357996 -0.41938978 -152.18030389 -0.00015729 0.00009125 0.65D-06 0.25D-06 36.37 5 1 1 1.09360644 -0.41939997 -152.18031408 -0.00001019 -0.00005094 0.33D-07 0.81D-08 45.70 6 1 1 1.09361217 -0.41940182 -152.18031592 -0.00000185 0.00000370 0.17D-08 0.46D-09 54.97 7 1 1 1.09361344 -0.41940216 -152.18031626 -0.00000034 -0.00000190 0.10D-09 0.21D-10 64.24 8 1 1 1.09361359 -0.41940219 -152.18031630 -0.00000003 0.00000017 0.62D-11 0.14D-11 73.52 Energies without level shift correction: 8 1 1 1.09361359 -0.39131812 -152.15223222 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00457701 0.00195564 Space S -0.12322820 0.03819929 Space P -0.26351290 0.05345866 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.9% S 24.2% 27.9% P 0.3% 34.9% 0.1% Initialization: 3.1% Other: 3.6% Total CPU: 73.5 seconds ===================================== gnormi= 1.00195564 gnorms= 0.03819929 gnormp= 0.05345866 gnorm= 1.09361359 ecorri= -0.00457701 ecorrs= -0.12322820 ecorrp= -0.26351290 ecorr= -0.41940219 Reference coefficients greater than 0.0500000 ============================================= 2222002/0220\ 0.9318800 2222002/022\0 -0.1575997 22220020/220\ -0.1550145 222200/202\02 -0.0948472 222200/20220\ -0.0932471 2222000/2220\ -0.0845270 222200//\220\ -0.0808497 222200//\2\02 -0.0737308 22220002/220\ 0.0720464 222200/\/220\ 0.0605996 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 0.00195564 -0.00457701 0.40959109 Singles 0.03819929 -0.12322814 -0.26414399 Pairs 0.05345866 -0.26351286 -0.56484929 Total 1.09361359 -0.39131801 -0.41940219 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.76091410 Nuclear energy 58.50428779 Kinetic energy 152.62457557 One electron energy -321.94035884 Two electron energy 111.25575475 Virial quotient -0.99708920 Correlation energy -0.41940219 !RSPT2 STATE 1.4 Energy -152.180316295919 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.97553637 Dipole moment /Debye 0.00000000 0.00000000 -2.47956614 !RSPT expec <1.4|H|1.4> -152.163974276307 Correlation energy -0.44079208 !RSPT3 STATE 1.4 Energy -152.201706180692 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 219.52 500 700 610 900 950 970 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 RS3 MULTI INT RESTART CPU TIMES * 1685.82 334.22 331.41 339.18 343.36 331.80 1.87 3.83 0.02 REAL TIME * 1721.23 SEC DISK USED * 979.82 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 4 Singlet Number of electrons: 22 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 2131 conf 4788 CSFs N elec internal: 74257 conf 247632 CSFs N-1 el internal: 71713 conf 405330 CSFs N-2 el internal: 37747 conf 345163 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 ( 4 3 3 0 ) Number of external orbitals: 168 ( 64 37 45 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: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -151.67686689 1 -151.76091410 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.22D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 405330 Number of internal configurations: 61492 Number of singly external configurations: 17992870 Number of doubly external configurations: 616251 Total number of contracted configurations: 18670613 Total number of uncontracted configurations: 1297702835 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D+00 FXMAX= 0.35D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 58.50428779 Core energy: -151.57052776 Zeroth-order valence energy: -10.87147062 Zeroth-order total energy: -103.93771059 First-order energy: -47.73915630 Diagonal Coupling coefficients finished. Storage:20778902 words, CPU-Time: 1.60 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4477619 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 2 1.03513657 -0.01054097 -151.68740786 -0.01054097 -0.34311079 0.35D-01 0.44D-01 13.92 2 1 2 1.08340072 -0.38022558 -152.05709246 -0.36968461 -0.00217191 0.34D-03 0.16D-03 23.30 3 1 2 1.08630493 -0.38300193 -152.05986882 -0.00277636 -0.00126327 0.91D-05 0.23D-05 32.60 4 1 2 1.08659923 -0.38313163 -152.05999852 -0.00012969 -0.00007689 0.29D-06 0.87D-07 41.91 5 1 2 1.08664250 -0.38314598 -152.06001287 -0.00001436 -0.00002994 0.12D-07 0.32D-08 51.20 6 1 2 1.08664927 -0.38314809 -152.06001498 -0.00000211 -0.00000307 0.57D-09 0.16D-09 60.45 7 1 2 1.08665071 -0.38314850 -152.06001539 -0.00000040 -0.00000101 0.30D-10 0.78D-11 69.68 8 1 2 1.08665097 -0.38314857 -152.06001546 -0.00000007 -0.00000014 0.17D-11 0.45D-12 78.91 Energies without level shift correction: 8 1 2 1.08665097 -0.35715328 -152.03402017 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00712628 0.00332814 Space S -0.11948998 0.03721425 Space P -0.23053702 0.04610858 ===================================== Analysis of CPU times by interactions ===================================== I S P I 13.0% S 22.4% 25.8% P 0.3% 32.4% 0.2% Initialization: 2.7% Other: 3.2% Total CPU: 78.9 seconds ===================================== gnormi= 1.00332814 gnorms= 0.03721425 gnormp= 0.04610858 gnorm= 1.08665097 ecorri= -0.00712628 ecorrs= -0.11948998 ecorrp= -0.23053702 ecorr= -0.38314857 Reference coefficients greater than 0.0500000 ============================================= 2222002/022\0 0.9408544 2222002/0220\ 0.1559551 2222002/020\2 -0.1078996 222200//\22\0 -0.0808253 2222000/222\0 -0.0754841 2222002/02/\\ -0.0752696 222200//\2/\\ -0.0689590 222200/202/\\ -0.0629391 222200/202\/\ -0.0571563 222200/\/22\0 0.0544292 22220002/22\0 0.0524803 222/\020/22\0 -0.0523246 RESULTS FOR STATE 2.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00332814 -0.00712627 0.36785858 Singles 0.03721425 -0.11948993 -0.25637399 Pairs 0.04610858 -0.23053701 -0.49463316 Total 1.08665097 -0.35715321 -0.38314857 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.67686689 Nuclear energy 58.50428779 Kinetic energy 151.65531865 One electron energy -317.38901804 Two electron energy 106.82471479 Virial quotient -1.00266853 Correlation energy -0.38314857 !RSPT2 STATE 2.4 Energy -152.060015457011 Properties without orbital relaxation: !RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 0.43884895 Dipole moment /Debye 0.00000000 0.00000000 1.11544277 !RSPT expec <2.4|H|2.4> -152.049399061669 Correlation energy -0.40481245 !RSPT3 STATE 2.4 Energy -152.081679343825 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 219.52 500 700 610 900 950 970 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 RS3 RS3 MULTI INT RESTART CPU TIMES * 2022.40 336.58 334.22 331.41 339.18 343.36 331.80 1.87 3.83 0.02 REAL TIME * 2063.44 SEC DISK USED * 979.82 MB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -152.081679343825 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -152.08167934 -152.20170618 -152.34594739 -152.08332840 -152.20448715 -152.34611904 -151.67686689 ********************************************************************************************************************************** Molpro calculation terminated