Working directory : /state/partition1/1192678/molpro.gT8wOrVpxS/ Global scratch directory : /state/partition1/1192678/molpro.gT8wOrVpxS/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1192678/molpro.gT8wOrVpxS/ 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= 0.01 sec ***,ketene, CASPT3(10,9)/aug-cc-pVTZ S0, triplet 1A1 calculation (complete valence p memory,2000,m file,2,ketene_sa2cas9_avtz_3a1.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,22,1,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,22,1,0} {RS3,shift=0.3 wf,22,1,2} {RS3,shift=0.3,ipea=0.25 wf,22,1,0} {RS3,shift=0.3,ipea=0.25 wf,22,1,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * ketene, CASPT3(10,9)/aug-cc-pVTZ S0, triplet 1A1 calculation (complete 64 bit serial version DATE: 10-Dec-21 TIME: 16:02:48 ********************************************************************************************************************************** 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_3a1.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) = -0.51110105 -0.79966871 _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) = -151.91840942 -151.70551783 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -151.81196363 _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) = 7.27977385 7.27977385 _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 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 * 0.42 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: 0.67 SEC, REAL TIME: 0.89 SEC SORT2 READ 34593670. AND WROTE 37398346. INTEGRALS IN 846 RECORDS. CPU TIME: 0.52 SEC, REAL TIME: 0.68 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 * 3.92 3.79 0.01 REAL TIME * 5.08 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=Triplet Space symmetry=1 Number of states: 1 Number of CSFs: 1868 (2628 determinants, 10584 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: 7511 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 -151.81196363 -151.81196363 -0.00000000 0.00006252 0.00000000 0.00000001 0.38E-08 0.64 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.80E-08) Final energy: -151.81196363 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99814 2.1 2.00000 0.00000 2 1 s 1.00001 3.1 2.00000 0.00000 1 1 s 1.00013 4.1 2.00000 0.00000 3 2 s 0.93373 3 1 pz 0.28227 5.1 2.00000 0.00000 1 2 s 0.71285 1 1 pz -0.31210 4 1 s 0.72358 4 3 s -0.30599 6.1 1.00000 0.00000 1 2 s -0.30230 1 1 pz -0.54416 2 2 s -0.77994 2 1 pz 0.34374 7.1 1.00000 0.00000 2 2 s -0.33743 2 1 pz -0.65975 2 3 pz 0.27854 3 1 pz 0.74600 8.1 1.00000 0.00000 1 2 s -0.46680 1 4 s 0.50999 1 1 pz -0.61754 2 2 s 1.23629 2 5 s 0.53521 2 1 pz 0.43118 3 2 s -0.54744 3 4 s -0.34468 3 5 s -0.42975 3 1 pz 1.05366 3 3 pz -0.26214 9.1 1.00000 0.00000 1 2 s 0.78895 1 4 s -0.42565 1 5 s -0.59468 1 1 pz 0.98462 1 2 pz 0.31354 2 2 s -0.43603 2 5 s 0.79567 2 1 pz 1.76517 3 2 s -0.39099 3 4 s -0.55837 3 5 s -0.61801 3 1 pz 0.74931 4 2 s 0.42700 4 3 s 0.59471 1.2 1.00000 0.00000 2 1 px 0.50722 3 1 px 0.75870 2.2 1.00000 0.00000 1 1 px 0.68738 2 1 px 0.39210 3 1 px -0.45198 3.2 1.00000 0.00000 1 1 px -0.61337 2 1 px 0.82872 3 1 px -0.47917 1.3 2.00000 0.00000 1 1 py 0.67370 4 1 s 0.84444 4 3 s -0.42402 2.3 1.00000 0.00000 2 1 py 0.49119 3 1 py 0.77434 3.3 1.00000 0.00000 2 1 py 0.93685 3 1 py -1.03801 4 3 s -0.48821 CI Coefficients of symmetry 1 (Singlet) ======================================= 2200 220 20 0.96025020 2200 202 20 -0.13521937 2200 220 02 -0.11979943 2200 a2b ba 0.05082745 2200 b2a ab 0.05082745 Energy: -151.91840942 CI Coefficients of symmetry 1 (Triplet) ======================================= 2200 2aa 20 0.97047936 2200 2aa 02 -0.11823258 2200 a2a ba -0.07291529 2200 a2a ab 0.05698237 2200 aa2 ba 0.05612686 Energy: -151.70551783 Results for state 1.1 Singlet ============================= !MCSCF STATE 1.1 Singlet Energy -151.918409424900 Nuclear energy 58.50428779 Kinetic energy 151.87160220 One electron energy -321.83911450 Two electron energy 111.41641728 Virial ratio 2.00030820 !MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -0.51110105 Dipole moment /Debye 0.00000000 0.00000000 -1.29908929 Results for state 1.1 Triplet ============================= !MCSCF STATE 1.1 Triplet Energy -151.705517834156 Nuclear energy 58.50428779 Kinetic energy 152.33803479 One electron energy -321.88427480 Two electron energy 111.67446917 Virial ratio 1.99584794 !MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -0.79966870 Dipole moment /Debye 0.00000000 0.00000000 -2.03255510 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 Singlet|DMZ|1.1 Singlet> -0.511101048040 au = -1.299089286302 Debye !MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -0.799668700331 au = -2.032555098789 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.61364 3 1 s 0.99814 2.1 2.00000 -11.28604 2 1 s 1.00001 3.1 2.00000 -11.24034 1 1 s 1.00013 4.1 2.00000 -1.20244 3 2 s 0.93373 3 1 pz 0.28227 5.1 2.00000 -0.86269 1 2 s 0.71285 1 1 pz -0.31210 4 1 s 0.72358 4 3 s -0.30599 6.1 1.98083 -1.00378 2 2 s -0.77926 3 1 pz 0.65875 7.1 1.98118 -0.83002 1 2 s -0.32312 1 1 pz -0.55144 2 2 s -0.33389 2 1 pz 0.70620 3 1 pz -0.39162 8.1 0.02565 0.67207 1 2 s -0.69512 1 4 s 0.61906 1 1 pz -0.90063 2 2 s 1.31214 2 5 s 0.25206 3 2 s -0.39297 3 1 pz 0.75615 4 2 s -0.32836 4 3 s -0.39560 9.1 0.01278 1.36055 1 2 s 0.59824 1 5 s -0.63310 1 1 pz 0.73561 1 2 pz 0.29640 1 3 pz 0.25779 2 5 s 0.92527 2 1 pz 1.80948 3 2 s -0.54588 3 4 s -0.63934 3 5 s -0.72314 3 1 pz 1.04769 4 2 s 0.33971 4 3 s 0.49410 1.2 1.97847 -0.61763 2 1 px 0.49078 3 1 px 0.76670 2.2 1.48231 -0.28376 1 1 px 0.69865 2 1 px 0.37254 3 1 px -0.44683 3.2 0.53785 0.16029 1 1 px -0.59640 2 1 px 0.84744 3 1 px -0.47120 1.3 2.00000 -0.62225 1 1 py 0.67370 4 1 s 0.84444 4 3 s -0.42402 2.3 1.94563 -0.56946 2 1 py 0.47558 3 1 py 0.79146 3.3 0.05530 0.33625 2 1 py 0.94487 3 1 py -1.02502 4 3 s -0.48984 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 (Singlet) ======================================= 2200 220 20 0.95909342 2200 202 20 -0.13487963 2200 220 02 -0.11946806 2200 b2a ab 0.05021198 2200 a2b ba 0.05021198 Energy: -151.91840942 CI Coefficients of symmetry 1 (Triplet) ======================================= 2200 2aa 20 0.96958377 2200 2aa 02 -0.11800196 2200 a2a ba -0.07207840 2200 aa2 ba 0.05694462 2200 a2a ab 0.05637157 Energy: -151.70551783 ********************************************************************************************************************************** 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 * 4.97 1.06 3.79 0.01 REAL TIME * 6.25 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: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -151.91840942 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.49D-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= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 58.50428779 Core energy: -151.57019565 Zeroth-order valence energy: -12.04396882 Zeroth-order total energy: -105.10987668 First-order energy: -46.80853275 Diagonal Coupling coefficients finished. Storage: 4592769 words, CPU-Time: 0.23 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 1.03046215 -0.00913865 -151.92754807 -0.00913865 -0.37672203 0.30D-01 0.57D-01 1.62 2 1 1 1.08984974 -0.40864696 -152.32705638 -0.39950831 -0.00132084 0.40D-03 0.23D-03 3.93 3 1 1 1.09093644 -0.41127216 -152.32968159 -0.00262521 -0.00157698 0.13D-04 0.41D-05 6.23 4 1 1 1.09124922 -0.41142439 -152.32983381 -0.00015222 -0.00002736 0.45D-06 0.17D-06 8.56 5 1 1 1.09129908 -0.41144147 -152.32985089 -0.00001708 -0.00004163 0.21D-07 0.64D-08 10.87 6 1 1 1.09130750 -0.41144405 -152.32985347 -0.00000258 -0.00000138 0.11D-08 0.31D-09 13.19 7 1 1 1.09130946 -0.41144466 -152.32985408 -0.00000061 -0.00000151 0.61D-10 0.17D-10 15.51 8 1 1 1.09130978 -0.41144473 -152.32985416 -0.00000008 -0.00000008 0.39D-11 0.93D-12 17.83 Energies without level shift correction: 8 1 1 1.09130978 -0.38405180 -152.30246123 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00537109 0.00245909 Space S -0.10887513 0.03197237 Space P -0.26980558 0.05687832 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.9% S 19.5% 18.0% P 0.3% 51.1% 0.4% Initialization: 4.4% Other: 3.4% Total CPU: 17.8 seconds ===================================== gnormi= 1.00245909 gnorms= 0.03197237 gnormp= 0.05687832 gnorm= 1.09130978 ecorri= -0.00537109 ecorrs= -0.10887513 ecorrp= -0.26980558 ecorr= -0.41144473 Reference coefficients greater than 0.0500000 ============================================= 222200220220 0.9590934 222200202220 -0.1348799 222200220202 -0.1194680 222200/2\2/\ -0.0859314 222/\02/\220 0.0726224 22/2\02202/\ 0.0572057 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 0.00245909 -0.00537108 0.39993625 Singles 0.03197237 -0.10887506 -0.23328147 Pairs 0.05687832 -0.26980555 -0.57809951 Total 1.09130978 -0.38405168 -0.41144473 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.91840942 Nuclear energy 58.50428779 Kinetic energy 152.14301318 One electron energy -321.60123715 Two electron energy 110.76709520 Virial quotient -1.00122806 Correlation energy -0.41144473 !RSPT2 STATE 1.1 Energy -152.329854158225 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.50401275 Dipole moment /Debye 0.00000000 0.00000000 -1.28107263 !RSPT expec <1.1|H|1.1> -152.311358772059 Correlation energy -0.42882947 !RSPT3 STATE 1.1 Energy -152.347238899858 ********************************************************************************************************************************** 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 * 62.86 57.88 1.06 3.79 0.01 REAL TIME * 65.52 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 Triplet Number of electrons: 22 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 699 conf 1868 CSFs N elec internal: 18765 conf 78372 CSFs N-1 el internal: 22321 conf 173241 CSFs N-2 el internal: 14043 conf 193863 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -151.70551783 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.15D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 173241 Number of internal configurations: 19568 Number of singly external configurations: 7702380 Number of doubly external configurations: 531717 Total number of contracted configurations: 8253665 Total number of uncontracted configurations: 732679390 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.30D+00 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 58.50428779 Core energy: -151.57019565 Zeroth-order valence energy: -11.31662781 Zeroth-order total energy: -104.38253567 First-order energy: -47.32298217 Diagonal Coupling coefficients finished. Storage: 6527028 words, CPU-Time: 0.32 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1875431 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 1.04020071 -0.01206021 -151.71757805 -0.01206021 -0.38834169 0.40D-01 0.57D-01 1.88 2 1 1 1.09911526 -0.42139325 -152.12691108 -0.40933304 -0.00079329 0.47D-03 0.30D-03 5.82 3 1 1 1.10101643 -0.42457744 -152.13009527 -0.00318419 -0.00188181 0.21D-04 0.46D-05 9.75 4 1 1 1.10136163 -0.42475337 -152.13027120 -0.00017593 -0.00000751 0.61D-06 0.33D-06 13.67 5 1 1 1.10143940 -0.42477950 -152.13029733 -0.00002613 -0.00005378 0.42D-07 0.89D-08 17.59 6 1 1 1.10144962 -0.42478265 -152.13030048 -0.00000315 -0.00000063 0.17D-08 0.87D-09 21.51 7 1 1 1.10145296 -0.42478367 -152.13030151 -0.00000103 -0.00000209 0.16D-09 0.29D-10 25.41 8 1 1 1.10145339 -0.42478378 -152.13030162 -0.00000011 -0.00000004 0.78D-11 0.37D-11 29.31 9 1 1 1.10145356 -0.42478383 -152.13030166 -0.00000004 -0.00000010 0.87D-12 0.13D-12 33.21 Energies without level shift correction: 9 1 1 1.10145356 -0.39434776 -152.09986559 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00422749 0.00182258 Space S -0.12071104 0.04168493 Space P -0.26940923 0.05794606 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.6% S 18.1% 33.8% P 0.2% 40.4% 0.4% Initialization: 1.6% Other: 2.9% Total CPU: 33.2 seconds ===================================== gnormi= 1.00182258 gnorms= 0.04168493 gnormp= 0.05794606 gnorm= 1.10145356 ecorri= -0.00422749 ecorrs= -0.12071104 ecorrp= -0.26940923 ecorr= -0.42478383 Reference coefficients greater than 0.0500000 ============================================= 2222002//220 0.9695838 2222002//202 -0.1180019 222200/2/2\/ -0.0652642 222200/2/2/\ 0.0650920 222200//22\/ 0.0524342 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 0.00182258 -0.00422748 0.41567627 Singles 0.04168493 -0.12071103 -0.26005521 Pairs 0.05794606 -0.26940923 -0.58040489 Total 1.10145356 -0.39434774 -0.42478383 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.70551783 Nuclear energy 58.50428779 Kinetic energy 152.57159010 One electron energy -321.56779483 Two electron energy 110.93320538 Virial quotient -0.99710766 Correlation energy -0.42478383 !RSPT2 STATE 1.1 Energy -152.130301660621 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.74369645 Dipole moment /Debye 0.00000000 0.00000000 -1.89028783 !RSPT expec <1.1|H|1.1> -152.101714221852 Correlation energy -0.43639193 !RSPT3 STATE 1.1 Energy -152.141909762323 ********************************************************************************************************************************** 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 * 178.89 116.03 57.88 1.06 3.79 0.01 REAL TIME * 184.17 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: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -151.91840942 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.49D-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= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 58.50428779 Core energy: -151.57019565 Zeroth-order valence energy: -8.12324727 Zeroth-order total energy: -101.18915513 First-order energy: -50.72925430 Diagonal Coupling coefficients finished. Storage: 4592769 words, CPU-Time: 0.23 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 1.02937205 -0.00881161 -151.92722104 -0.00881161 -0.37496027 0.29D-01 0.56D-01 1.22 2 1 1 1.08832181 -0.40636219 -152.32477162 -0.39755058 -0.00131692 0.37D-03 0.22D-03 3.54 3 1 1 1.08934549 -0.40889607 -152.32730550 -0.00253388 -0.00152971 0.12D-04 0.38D-05 5.85 4 1 1 1.08964495 -0.40904124 -152.32745067 -0.00014517 -0.00002728 0.39D-06 0.15D-06 8.17 5 1 1 1.08969168 -0.40905722 -152.32746665 -0.00001598 -0.00003945 0.18D-07 0.57D-08 10.47 6 1 1 1.08969953 -0.40905963 -152.32746905 -0.00000240 -0.00000134 0.89D-09 0.27D-09 12.78 7 1 1 1.08970133 -0.40906018 -152.32746961 -0.00000056 -0.00000139 0.49D-10 0.14D-10 15.09 8 1 1 1.08970162 -0.40906026 -152.32746968 -0.00000007 -0.00000007 0.30D-11 0.77D-12 17.39 Energies without level shift correction: 8 1 1 1.08970162 -0.38214977 -152.30055919 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00525861 0.00232565 Space S -0.10771242 0.03087810 Space P -0.26917874 0.05649787 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.0% S 20.0% 18.5% P 0.3% 52.0% 0.7% Initialization: 2.1% Other: 3.3% Total CPU: 17.4 seconds ===================================== gnormi= 1.00232565 gnorms= 0.03087810 gnormp= 0.05649787 gnorm= 1.08970162 ecorri= -0.00525861 ecorrs= -0.10771242 ecorrp= -0.26917874 ecorr= -0.40906026 Reference coefficients greater than 0.0500000 ============================================= 222200220220 0.9590934 222200202220 -0.1348799 222200220202 -0.1194680 222200/2\2/\ -0.0859314 222/\02/\220 0.0726224 22/2\02202/\ 0.0572057 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 0.00232565 -0.00525859 0.39780233 Singles 0.03087810 -0.10771236 -0.23059471 Pairs 0.05649787 -0.26917871 -0.57626788 Total 1.08970162 -0.38214967 -0.40906026 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.91840942 Nuclear energy 58.50428779 Kinetic energy 152.13998416 One electron energy -321.60094112 Two electron energy 110.76918365 Virial quotient -1.00123232 Correlation energy -0.40906026 !RSPT2 STATE 1.1 Energy -152.327469680345 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.50683343 Dipole moment /Debye 0.00000000 0.00000000 -1.28824209 !RSPT expec <1.1|H|1.1> -152.311973334225 Correlation energy -0.42886724 !RSPT3 STATE 1.1 Energy -152.347276663869 ********************************************************************************************************************************** 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 * 236.98 58.08 116.03 57.88 1.06 3.79 0.01 REAL TIME * 243.64 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 Triplet Number of electrons: 22 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 699 conf 1868 CSFs N elec internal: 18765 conf 78372 CSFs N-1 el internal: 22321 conf 173241 CSFs N-2 el internal: 14043 conf 193863 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -151.70551783 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.15D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 173241 Number of internal configurations: 19568 Number of singly external configurations: 7702380 Number of doubly external configurations: 531717 Total number of contracted configurations: 8253665 Total number of uncontracted configurations: 732679390 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.30D+00 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 58.50428779 Core energy: -151.57019565 Zeroth-order valence energy: -7.61784698 Zeroth-order total energy: -100.68375484 First-order energy: -51.02176300 Diagonal Coupling coefficients finished. Storage: 6527028 words, CPU-Time: 0.33 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1875431 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 1.03354080 -0.01006224 -151.71558008 -0.01006224 -0.38094070 0.34D-01 0.56D-01 1.92 2 1 1 1.09065922 -0.41138999 -152.11690783 -0.40132775 -0.00079280 0.38D-03 0.27D-03 5.86 3 1 1 1.09221396 -0.41425118 -152.11976902 -0.00286119 -0.00171501 0.15D-04 0.40D-05 9.78 4 1 1 1.09251632 -0.41440462 -152.11992245 -0.00015344 -0.00000877 0.43D-06 0.23D-06 13.70 5 1 1 1.09257625 -0.41442487 -152.11994271 -0.00002025 -0.00004613 0.24D-07 0.67D-08 17.62 6 1 1 1.09258448 -0.41442740 -152.11994523 -0.00000253 -0.00000063 0.10D-08 0.44D-09 21.53 7 1 1 1.09258679 -0.41442811 -152.11994594 -0.00000071 -0.00000166 0.66D-10 0.17D-10 25.42 8 1 1 1.09258710 -0.41442819 -152.11994602 -0.00000008 -0.00000004 0.35D-11 0.13D-11 29.31 Energies without level shift correction: 8 1 1 1.09258710 -0.38665206 -152.09216989 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00403679 0.00160038 Space S -0.11575563 0.03478270 Space P -0.26685964 0.05620402 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.1% S 18.2% 33.4% P 0.3% 39.9% 0.4% Initialization: 1.8% Other: 3.0% Total CPU: 29.3 seconds ===================================== gnormi= 1.00160038 gnorms= 0.03478270 gnormp= 0.05620402 gnorm= 1.09258710 ecorri= -0.00403679 ecorrs= -0.11575563 ecorrp= -0.26685964 ecorr= -0.41442819 Reference coefficients greater than 0.0500000 ============================================= 2222002//220 0.9695838 2222002//202 -0.1180019 222200/2/2\/ -0.0652642 222200/2/2/\ 0.0650920 222200//22\/ 0.0524342 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 0.00160038 -0.00403678 0.40577450 Singles 0.03478270 -0.11575556 -0.24814238 Pairs 0.05620402 -0.26685960 -0.57206031 Total 1.09258710 -0.38665194 -0.41442819 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.70551783 Nuclear energy 58.50428779 Kinetic energy 152.57949853 One electron energy -321.60906109 Two electron energy 110.98482728 Virial quotient -0.99698811 Correlation energy -0.41442819 !RSPT2 STATE 1.1 Energy -152.119946020847 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.77967555 Dipole moment /Debye 0.00000000 0.00000000 -1.98173759 !RSPT expec <1.1|H|1.1> -152.103396130353 Correlation energy -0.43471671 !RSPT3 STATE 1.1 Energy -152.140234542979 ********************************************************************************************************************************** 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 * 349.12 112.13 58.08 116.03 57.88 1.06 3.79 0.01 REAL TIME * 358.19 SEC DISK USED * 662.65 MB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -152.140234542979 RS3 RS3 RS3 RS3 MULTI -152.14023454 -152.34727666 -152.14190976 -152.34723890 -151.70551783 ********************************************************************************************************************************** Molpro calculation terminated