Working directory : /state/partition1/1192580/molpro.MD5d56a8n9/ Global scratch directory : /state/partition1/1192580/molpro.MD5d56a8n9/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1192580/molpro.MD5d56a8n9/ 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 1A2 calculation (complete valence p memory,2000,m file,2,ketene_sa2cas9_avtz_3a2.wfu GEOMTYP=xyz BOHR GEOMETRY={ 5 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 -2.44810151 C 0.00000000 0.00000000 0.03498545 O 0.00000000 0.00000000 2.23663914 H 0.00000000 1.77432079 -3.43705988 H 0.00000000 -1.77432079 -3.43705988} BASIS=AVTZ INT {MULTI occ,9,3,3,0 closed,5,0,1,0 wf,22,1,0 wf,22,4,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,22,1,0} {RS3,shift=0.3 wf,22,4,2} {RS3,shift=0.3,ipea=0.25 wf,22,1,0} {RS3,shift=0.3,ipea=0.25 wf,22,4,2} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.10 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * ketene, CASPT3(10,9)/aug-cc-pVTZ S0, triplet 1A2 calculation (complete 64 bit serial version DATE: 10-Dec-21 TIME: 11:21:51 ********************************************************************************************************************************** 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_3a2.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) = -0.37095507 -1.03298812 _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) = -151.91300162 -151.76885608 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -151.84092885 _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) = 7.33612822 7.33612822 _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 * 0.19 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: 0.69 SEC, REAL TIME: 0.93 SEC SORT2 READ 34593670. AND WROTE 37398346. INTEGRALS IN 846 RECORDS. CPU TIME: 0.57 SEC, REAL TIME: 0.76 SEC FILE SIZES: FILE 1: 252.6 MBYTE, FILE 4: 419.5 MBYTE, TOTAL: 672.1 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 205.34 500 700 610 900 950 970 1002 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 4.04 3.92 0.01 REAL TIME * 5.12 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=4 Number of states: 1 Number of CSFs: 1892 (2652 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: 7535 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 46 0 -151.84092885 -151.84092885 -0.00000000 0.00004240 0.00000000 0.00000002 0.10E-07 0.68 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.72E-08) Final energy: -151.84092885 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99815 2.1 2.00000 0.00000 2 1 s 0.99984 3.1 2.00000 0.00000 1 1 s 0.99993 4.1 2.00000 0.00000 3 2 s 0.93454 3 1 pz 0.27832 5.1 2.00000 0.00000 1 2 s 0.71770 1 1 pz -0.31400 4 1 s 0.71990 4 3 s -0.31242 6.1 1.00000 0.00000 1 2 s -0.27093 1 4 s 0.26544 1 1 pz -0.50036 2 2 s -0.82435 3 1 pz 0.29648 7.1 1.00000 0.00000 1 1 pz 0.32622 2 1 pz -0.70757 2 3 pz 0.27944 3 1 pz 0.70672 8.1 1.00000 0.00000 1 2 s -0.50197 1 4 s 0.58212 1 1 pz -0.68091 2 2 s 1.25096 2 5 s 0.48056 2 1 pz 0.35157 3 2 s -0.52387 3 4 s -0.31512 3 5 s -0.39781 3 1 pz 1.00934 3 3 pz -0.25430 9.1 1.00000 0.00000 1 2 s 0.75870 1 4 s -0.54629 1 5 s -0.63073 1 1 pz 0.97565 1 2 pz 0.27510 2 2 s -0.35259 2 5 s 0.85527 2 1 pz 1.79610 3 2 s -0.41303 3 4 s -0.57936 3 5 s -0.64271 3 1 pz 0.78764 4 2 s 0.44379 4 3 s 0.60358 1.2 1.00000 0.00000 2 1 px 0.53925 3 1 px 0.70222 2.2 1.00000 0.00000 1 1 px 0.70718 2 1 px 0.26252 3 1 px -0.50183 3.2 1.00000 0.00000 1 1 px -0.67567 2 1 px 0.95157 3 1 px -0.79789 1.3 2.00000 0.00000 1 1 py 0.67610 4 1 s 0.85079 4 3 s -0.41101 2.3 1.00000 0.00000 2 1 py 0.48846 3 1 py 0.77722 3.3 1.00000 0.00000 2 1 py 0.85826 3 1 py -0.63588 4 1 s -0.33580 CI Coefficients of symmetry 1 ============================= 2200 220 20 0.95882765 2200 220 02 -0.11190849 2200 202 20 -0.10563290 2200 2ba 20 -0.05613018 2200 2ab 20 0.05613018 2200 022 20 -0.05275540 Energy: -151.91300162 CI Coefficients of symmetry 4 ============================= 2200 2a0 2a 0.95924287 2200 20a 2a -0.12037754 2200 aba 2a 0.09128143 2200 0a2 2a -0.08275356 2200 a20 a2 -0.07201108 2200 02a 2a 0.06166840 2200 baa a2 0.05785348 Energy: -151.76885608 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -151.913001618374 Nuclear energy 58.50428779 Kinetic energy 151.86998097 One electron energy -321.77979638 Two electron energy 111.36250697 Virial ratio 2.00028327 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.37095507 Dipole moment /Debye 0.00000000 0.00000000 -0.94287373 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -151.768856077383 Nuclear energy 58.50428779 Kinetic energy 152.20773865 One electron energy -322.00184768 Two electron energy 111.72870381 Virial ratio 1.99711656 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.03298812 Dipole moment /Debye 0.00000000 0.00000000 -2.62559392 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> -0.370955067419 au = -0.942873734326 Debye !MCSCF expec <1.4|DMZ|1.4> -1.032988121702 au = -2.625593915188 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.61387 3 1 s 0.99815 2.1 2.00000 -11.28485 2 1 s 0.99984 3.1 2.00000 -11.25161 1 1 s 0.99993 4.1 2.00000 -1.20590 3 2 s 0.93454 3 1 pz 0.27832 5.1 2.00000 -0.86769 1 2 s 0.71770 1 1 pz -0.31400 4 1 s 0.71990 4 3 s -0.31242 6.1 1.98127 -1.00053 2 2 s -0.77671 3 1 pz 0.66020 7.1 1.97947 -0.82568 1 2 s 0.32238 1 1 pz 0.55736 2 2 s 0.33191 2 1 pz -0.70335 3 1 pz 0.39280 8.1 0.02625 0.67050 1 2 s -0.69135 1 4 s 0.70935 1 1 pz -0.92301 2 2 s 1.30151 3 2 s -0.38968 3 1 pz 0.75152 4 2 s -0.33768 4 3 s -0.40069 9.1 0.01283 1.35291 1 2 s 0.59184 1 4 s -0.36535 1 5 s -0.65578 1 1 pz 0.75156 1 2 pz 0.26531 2 5 s 0.95454 2 1 pz 1.82269 3 2 s -0.54131 3 4 s -0.64367 3 5 s -0.72736 3 1 pz 1.03516 4 2 s 0.36500 4 3 s 0.51326 1.2 1.95701 -0.59774 2 1 px 0.50293 3 1 px 0.74775 2.2 1.47726 -0.27350 1 1 px 0.72254 2 1 px 0.29010 3 1 px -0.45268 3.2 0.06556 0.35410 1 1 px -0.66820 2 1 px 0.96338 3 1 px -0.78583 1.3 2.00000 -0.62288 1 1 py 0.67610 4 1 s 0.85079 4 3 s -0.41101 2.3 1.96275 -0.58946 2 1 py 0.45788 3 1 py 0.79917 3.3 0.53760 0.07168 2 1 py 0.87496 3 1 py -0.60806 4 1 s -0.33886 Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 2200 220 20 0.95511463 2200 220 02 -0.10960257 2200 202 20 -0.10518569 2200 2ba 20 -0.06007031 2200 2ab 20 0.06007031 2200 220 ab 0.05563312 2200 220 ba -0.05563312 2200 022 20 -0.05225280 2200 b2a ab 0.05004838 2200 a2b ba 0.05004838 Energy: -151.91300162 CI Coefficients of symmetry 4 ============================= 2200 2a0 2a 0.95682906 2200 20a 2a -0.12280029 2200 0a2 2a -0.08254671 2200 aba 2a 0.08013702 2200 a20 a2 -0.07066534 2200 02a 2a 0.06753940 2200 a20 2a -0.06671980 2200 baa a2 0.06133874 2200 aab 2a -0.06093619 Energy: -151.76885608 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 217.91 500 700 610 900 950 970 1002 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 5.11 1.07 3.92 0.01 REAL TIME * 6.35 SEC DISK USED * 662.65 MB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 22 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 825 conf 1408 CSFs N elec internal: 19143 conf 48762 CSFs N-1 el internal: 22708 conf 96948 CSFs N-2 el internal: 15210 conf 102870 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 3 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 9 ( 4 3 2 0 ) Number of external orbitals: 169 ( 64 37 46 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.29 sec, npass= 1 Memory used: 0.83 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -151.91300162 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.47D-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= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 58.50428779 Core energy: -151.57003840 Zeroth-order valence energy: -12.08770778 Zeroth-order total energy: -105.15345839 First-order energy: -46.75954323 Diagonal Coupling coefficients finished. Storage: 4592769 words, CPU-Time: 0.24 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 1.03342033 -0.01002610 -151.92302772 -0.01002610 -0.38231891 0.33D-01 0.56D-01 1.74 2 1 1 1.09201730 -0.41447446 -152.32747607 -0.40444836 -0.00080592 0.42D-03 0.20D-03 4.20 3 1 1 1.09280987 -0.41682733 -152.32982895 -0.00235288 -0.00153178 0.13D-04 0.29D-05 6.61 4 1 1 1.09306701 -0.41695254 -152.32995416 -0.00012521 -0.00001249 0.38D-06 0.11D-06 9.03 5 1 1 1.09310218 -0.41696464 -152.32996626 -0.00001210 -0.00003752 0.17D-07 0.35D-08 11.44 6 1 1 1.09310771 -0.41696639 -152.32996801 -0.00000175 -0.00000067 0.80D-09 0.17D-09 13.89 7 1 1 1.09310895 -0.41696673 -152.32996835 -0.00000034 -0.00000127 0.45D-10 0.74D-11 16.25 8 1 1 1.09310912 -0.41696677 -152.32996839 -0.00000004 -0.00000004 0.27D-11 0.42D-12 18.63 Energies without level shift correction: 8 1 1 1.09310912 -0.38903403 -152.30203565 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00564670 0.00272481 Space S -0.11550722 0.03452827 Space P -0.26788011 0.05585605 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.3% S 19.4% 18.3% P 0.4% 50.7% 0.5% Initialization: 4.3% Other: 3.2% Total CPU: 18.6 seconds ===================================== gnormi= 1.00272481 gnorms= 0.03452827 gnormp= 0.05585605 gnorm= 1.09310912 ecorri= -0.00564670 ecorrs= -0.11550722 ecorrp= -0.26788011 ecorr= -0.41696677 Reference coefficients greater than 0.0500000 ============================================= 222200220220 0.9551146 222200220202 -0.1096025 222200202220 -0.1051859 222200/2\2/\ -0.0852899 2222002/\220 0.0849523 2222002202/\ 0.0786769 222/\02/\220 -0.0759944 2222002/\2/\ 0.0652904 222200022220 -0.0522528 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 0.00272481 -0.00564670 0.40486243 Singles 0.03452827 -0.11550717 -0.24760128 Pairs 0.05585605 -0.26788009 -0.57422792 Total 1.09310912 -0.38903396 -0.41696677 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.91300162 Nuclear energy 58.50428779 Kinetic energy 152.13395671 One electron energy -321.55697353 Two electron energy 110.72271735 Virial quotient -1.00128842 Correlation energy -0.41696677 !RSPT2 STATE 1.1 Energy -152.329968388232 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.40625581 Dipole moment /Debye 0.00000000 0.00000000 -1.03259928 !RSPT expec <1.1|H|1.1> -152.309851458644 Correlation energy -0.43380018 !RSPT3 STATE 1.1 Energy -152.346801801290 ********************************************************************************************************************************** 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 * 65.62 60.51 1.07 3.92 0.01 REAL TIME * 68.59 SEC DISK USED * 662.65 MB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 4 Triplet Number of electrons: 22 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 646 conf 1892 CSFs N elec internal: 18615 conf 78096 CSFs N-1 el internal: 21559 conf 172917 CSFs N-2 el internal: 12946 conf 190914 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -151.76885608 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.33D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 172917 Number of internal configurations: 19496 Number of singly external configurations: 7671753 Number of doubly external configurations: 531717 Total number of contracted configurations: 8222966 Total number of uncontracted configurations: 722033581 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.30D+00 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 58.50428779 Core energy: -151.57003840 Zeroth-order valence energy: -11.36855859 Zeroth-order total energy: -104.43430920 First-order energy: -47.33454688 Diagonal Coupling coefficients finished. Storage: 6442827 words, CPU-Time: 0.34 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1871487 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 1.04217901 -0.01265370 -151.78150978 -0.01265370 -0.39435072 0.42D-01 0.57D-01 1.85 2 1 1 1.09986823 -0.42647403 -152.19533011 -0.41382033 0.00021988 0.48D-03 0.25D-03 5.84 3 1 1 1.10121188 -0.42916552 -152.19802160 -0.00269149 -0.00171224 0.17D-04 0.33D-05 9.80 4 1 1 1.10145043 -0.42929273 -152.19814880 -0.00012721 0.00002349 0.54D-06 0.20D-06 13.75 5 1 1 1.10150362 -0.42931063 -152.19816671 -0.00001791 -0.00004479 0.31D-07 0.55D-08 17.72 6 1 1 1.10150843 -0.42931220 -152.19816827 -0.00000156 0.00000084 0.15D-08 0.39D-09 21.69 7 1 1 1.10151059 -0.42931280 -152.19816888 -0.00000061 -0.00000163 0.11D-09 0.17D-10 25.60 8 1 1 1.10151073 -0.42931284 -152.19816891 -0.00000003 0.00000004 0.67D-11 0.13D-11 29.51 Energies without level shift correction: 8 1 1 1.10151073 -0.39885962 -152.16771569 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00434811 0.00206485 Space S -0.12408157 0.04232931 Space P -0.27042994 0.05711658 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.8% S 18.4% 33.6% P 0.3% 39.7% 0.3% Initialization: 1.8% Other: 3.0% Total CPU: 29.5 seconds ===================================== gnormi= 1.00206485 gnorms= 0.04232931 gnormp= 0.05711658 gnorm= 1.10151073 ecorri= -0.00434811 ecorrs= -0.12408157 ecorrp= -0.27042994 ecorr= -0.42931284 Reference coefficients greater than 0.0500000 ============================================= 2222002/022/ 0.9568291 22220020/22/ -0.1228005 222200//\22/ -0.0829658 2222000/222/ -0.0825469 222200/202/2 -0.0706647 22220002/22/ 0.0675398 222200//\2/2 -0.0669742 222200/2022/ -0.0667192 222200/\/22/ 0.0558063 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 0.00206485 -0.00434811 0.41995255 Singles 0.04232931 -0.12408151 -0.26711050 Pairs 0.05711658 -0.27042991 -0.58215488 Total 1.10151073 -0.39885952 -0.42931284 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.76885608 Nuclear energy 58.50428779 Kinetic energy 152.45815024 One electron energy -321.68317818 Two electron energy 110.98072147 Virial quotient -0.99829474 Correlation energy -0.42931284 !RSPT2 STATE 1.4 Energy -152.198168914133 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.95287216 Dipole moment /Debye 0.00000000 0.00000000 -2.42195945 !RSPT expec <1.4|H|1.4> -152.168689847890 Correlation energy -0.44042120 !RSPT3 STATE 1.4 Energy -152.209277277738 ********************************************************************************************************************************** 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 * 179.14 113.52 60.51 1.07 3.92 0.01 REAL TIME * 184.62 SEC DISK USED * 662.65 MB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 22 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 825 conf 1408 CSFs N elec internal: 19143 conf 48762 CSFs N-1 el internal: 22708 conf 96948 CSFs N-2 el internal: 15210 conf 102870 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 3 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 9 ( 4 3 2 0 ) Number of external orbitals: 169 ( 64 37 46 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -151.91300162 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.47D-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= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 58.50428779 Core energy: -151.57003840 Zeroth-order valence energy: -8.16848878 Zeroth-order total energy: -101.23423939 First-order energy: -50.67876223 Diagonal Coupling coefficients finished. Storage: 4592769 words, CPU-Time: 0.25 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 1.03200823 -0.00960247 -151.92260409 -0.00960247 -0.38023973 0.32D-01 0.56D-01 1.29 2 1 1 1.09021923 -0.41182862 -152.32483024 -0.40222615 -0.00086840 0.37D-03 0.20D-03 3.64 3 1 1 1.09094704 -0.41408671 -152.32708833 -0.00225809 -0.00147505 0.11D-04 0.27D-05 5.98 4 1 1 1.09119680 -0.41420672 -152.32720834 -0.00012001 -0.00001640 0.31D-06 0.10D-06 8.33 5 1 1 1.09122963 -0.41421798 -152.32721960 -0.00001126 -0.00003504 0.13D-07 0.31D-08 10.67 6 1 1 1.09123492 -0.41421965 -152.32722127 -0.00000167 -0.00000085 0.58D-09 0.14D-09 13.03 7 1 1 1.09123605 -0.41421996 -152.32722158 -0.00000031 -0.00000115 0.31D-10 0.62D-11 15.38 8 1 1 1.09123621 -0.41422000 -152.32722162 -0.00000004 -0.00000005 0.17D-11 0.34D-12 17.74 Energies without level shift correction: 8 1 1 1.09123621 -0.38684914 -152.29985075 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00549916 0.00253698 Space S -0.11407700 0.03320510 Space P -0.26727298 0.05549414 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.2% S 20.0% 18.7% P 0.4% 51.6% 0.6% Initialization: 2.3% Other: 3.3% Total CPU: 17.7 seconds ===================================== gnormi= 1.00253698 gnorms= 0.03320510 gnormp= 0.05549414 gnorm= 1.09123621 ecorri= -0.00549916 ecorrs= -0.11407700 ecorrp= -0.26727298 ecorr= -0.41422000 Reference coefficients greater than 0.0500000 ============================================= 222200220220 0.9551146 222200220202 -0.1096025 222200202220 -0.1051859 222200/2\2/\ -0.0852899 2222002/\220 0.0849523 2222002202/\ 0.0786769 222/\02/\220 -0.0759944 2222002/\2/\ 0.0652904 222200022220 -0.0522528 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 0.00253698 -0.00549915 0.40244346 Singles 0.03320510 -0.11407696 -0.24429662 Pairs 0.05549414 -0.26727296 -0.57236684 Total 1.09123621 -0.38684907 -0.41422000 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.91300162 Nuclear energy 58.50428779 Kinetic energy 152.13172213 One electron energy -321.55110967 Two electron energy 110.71960026 Virial quotient -1.00128507 Correlation energy -0.41422000 !RSPT2 STATE 1.1 Energy -152.327221618108 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.40071485 Dipole moment /Debye 0.00000000 0.00000000 -1.01851557 !RSPT expec <1.1|H|1.1> -152.310391927671 Correlation energy -0.43364670 !RSPT3 STATE 1.1 Energy -152.346648316795 ********************************************************************************************************************************** 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 * 238.50 59.36 113.52 60.51 1.07 3.92 0.01 REAL TIME * 245.44 SEC DISK USED * 662.65 MB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 4 Triplet Number of electrons: 22 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 646 conf 1892 CSFs N elec internal: 18615 conf 78096 CSFs N-1 el internal: 21559 conf 172917 CSFs N-2 el internal: 12946 conf 190914 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -151.76885608 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.33D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 172917 Number of internal configurations: 19496 Number of singly external configurations: 7671753 Number of doubly external configurations: 531717 Total number of contracted configurations: 8222966 Total number of uncontracted configurations: 722033581 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.30D+00 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 58.50428779 Core energy: -151.57003840 Zeroth-order valence energy: -7.67242309 Zeroth-order total energy: -100.73817369 First-order energy: -51.03068238 Diagonal Coupling coefficients finished. Storage: 6442827 words, CPU-Time: 0.43 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1871487 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 1.03542942 -0.01062883 -151.77948490 -0.01062883 -0.38613377 0.35D-01 0.55D-01 2.08 2 1 1 1.09175035 -0.41585182 -152.18470790 -0.40522299 0.00003999 0.36D-03 0.22D-03 6.03 3 1 1 1.09280268 -0.41822173 -152.18707781 -0.00236991 -0.00152827 0.12D-04 0.26D-05 10.11 4 1 1 1.09302688 -0.41833532 -152.18719139 -0.00011359 0.00001276 0.32D-06 0.13D-06 14.10 5 1 1 1.09306561 -0.41834842 -152.18720450 -0.00001311 -0.00003696 0.16D-07 0.34D-08 18.15 6 1 1 1.09307019 -0.41834988 -152.18720596 -0.00000146 0.00000029 0.66D-09 0.20D-09 22.13 7 1 1 1.09307156 -0.41835026 -152.18720634 -0.00000038 -0.00000123 0.37D-10 0.75D-11 26.18 8 1 1 1.09307170 -0.41835029 -152.18720637 -0.00000004 0.00000001 0.20D-11 0.46D-12 30.12 Energies without level shift correction: 8 1 1 1.09307170 -0.39042878 -152.15928486 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00401631 0.00166723 Space S -0.11845737 0.03590319 Space P -0.26795510 0.05550128 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.1% S 18.4% 33.4% P 0.3% 39.4% 0.3% Initialization: 2.0% Other: 3.1% Total CPU: 30.1 seconds ===================================== gnormi= 1.00166723 gnorms= 0.03590319 gnormp= 0.05550128 gnorm= 1.09307170 ecorri= -0.00401631 ecorrs= -0.11845737 ecorrp= -0.26795510 ecorr= -0.41835029 Reference coefficients greater than 0.0500000 ============================================= 2222002/022/ 0.9568291 22220020/22/ -0.1228005 222200//\22/ -0.0829658 2222000/222/ -0.0825469 222200/202/2 -0.0706647 22220002/22/ 0.0675398 222200//\2/2 -0.0669742 222200/2022/ -0.0667192 222200/\/22/ 0.0558063 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 0.00166723 -0.00401631 0.40974315 Singles 0.03590319 -0.11845733 -0.25385765 Pairs 0.05550128 -0.26795508 -0.57423579 Total 1.09307170 -0.39042872 -0.41835029 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -151.76885608 Nuclear energy 58.50428779 Kinetic energy 152.45992685 One electron energy -321.71232603 Two electron energy 111.02083187 Virial quotient -0.99821120 Correlation energy -0.41835029 !RSPT2 STATE 1.4 Energy -152.187206370416 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.98150595 Dipole moment /Debye 0.00000000 0.00000000 -2.49473928 !RSPT expec <1.4|H|1.4> -152.170062040079 Correlation energy -0.43854689 !RSPT3 STATE 1.4 Energy -152.207402966760 ********************************************************************************************************************************** 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 * 353.70 115.19 59.36 113.52 60.51 1.07 3.92 0.01 REAL TIME * 363.32 SEC DISK USED * 662.65 MB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -152.207402966760 RS3 RS3 RS3 RS3 MULTI -152.20740297 -152.34664832 -152.20927728 -152.34680180 -151.76885608 ********************************************************************************************************************************** Molpro calculation terminated