Working directory : /state/partition2/1192375/molpro.TALPjVf7vU/ Global scratch directory : /state/partition2/1192375/molpro.TALPjVf7vU/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1192375/molpro.TALPjVf7vU/ 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 ***,diazomethane, CASPT3(10,9)/aug-cc-pVTZ S0,1A" calculation (complete valence pi a memory,2000,m file,2,diazo_sa2cas9_avtz_1as.wfu GEOMTYP=xyz BOHR GEOMETRY={ 5 CC3/aug-cc-pVTZ S0 optimised geometry C 1.80206107 0.00000000 -1.03389466 N -0.01743713 0.00000000 0.84742344 N -2.25203764 0.00000000 0.54034983 H 3.74280590 0.00000000 -0.44375913 H 1.20115546 0.00000000 -2.98380249} BASIS=AVTZ INT {MULTI occ,12,3 closed,6,0 wf,22,1,0 wf,22,2,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,22,1,0} {RS3,shift=0.3 wf,22,2,0} {RS3,shift=0.3,ipea=0.25 wf,22,1,0} {RS3,shift=0.3,ipea=0.25 wf,22,2,0} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.10 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * diazomethane, CASPT3(10,9)/aug-cc-pVTZ S0,1A" calculation (complete va 64 bit serial version DATE: 08-Dec-21 TIME: 21:44:50 ********************************************************************************************************************************** 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 diazo_sa2cas9_avtz_1as.wfu assigned. Implementation=df Size= 19.60 MB PROGRAM * RESTART Reading variables from file 2 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 22.00000000 _PROGRAM = MULTI _DMX(1:2) = 0.40559519 1.00591452 _DMY(2) = 0.00000000 _DMZ(1:2) = -0.09943237 -0.59444764 _DMX_SCF = 0.32691611 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.20709194 _HOMO = 2.20000000 _EHOMO = -0.31844773 _LUMO = 10.10000000 _ELUMO = 0.06147657 _ENERGY(1:2) = -148.00875967 -147.98240173 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -147.99558070 _ENUC = 59.67807543 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _DATE = 12-Oct-21 _LASTORB = MCSCF _PGROUP = Cs _TIME = 10:51:04 _DMX_CC(1:2) = -2.55314003 -2.55314003 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 3.96761121 3.96761121 _DMX_NUC(1:2) = -0.12999561 -0.12999561 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = 0.08348331 0.08348331 _SYM_CATION = 2.00000000 _TRDMX = -0.00000000 _TRDMY = 0.01251918 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 19.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.29 SEC DISK USED * 31.07 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group Cs ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 1.802061070 0.000000000 -1.033894660 2 N 7.00 -0.017437130 0.000000000 0.847423440 3 N 7.00 -2.252037640 0.000000000 0.540349830 4 H 1.00 3.742805900 0.000000000 -0.443759130 5 H 1.00 1.201155460 0.000000000 -2.983802490 Bond lengths in Bohr (Angstrom) 1-2 2.617237378 1-4 2.028484764 1-5 2.040399005 2-3 2.255600506 ( 1.384982376) ( 1.073427910) ( 1.079732654) ( 1.193612385) Bond angles 1-2-3 126.21855044 2-1-4 117.12969643 2-1-5 118.82920665 4-1-5 124.04109692 NUCLEAR CHARGE: 22 NUMBER OF PRIMITIVE AOS: 255 NUMBER OF SYMMETRY AOS: 224 NUMBER OF CONTRACTIONS: 184 ( 122A' + 62A" ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" ) NUMBER OF OUTER CORE ORBITALS: 3 ( 3A' + 0A" ) NUMBER OF VALENCE ORBITALS: 14 ( 11A' + 3A" ) NUCLEAR REPULSION ENERGY 59.67807543 Eigenvalues of metric 1 0.505E-04 0.701E-04 0.879E-04 0.169E-03 0.343E-03 0.562E-03 0.707E-03 0.945E-03 2 0.161E-02 0.339E-02 0.570E-02 0.665E-02 0.107E-01 0.152E-01 0.167E-01 0.184E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 369.623 MB (compressed) written to integral file ( 53.0%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 74019414. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 5 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 87231533. AND WROTE 72894849. INTEGRALS IN 210 RECORDS. CPU TIME: 0.74 SEC, REAL TIME: 1.23 SEC SORT2 READ 72894849. AND WROTE 74019414. INTEGRALS IN 1410 RECORDS. CPU TIME: 0.77 SEC, REAL TIME: 1.12 SEC FILE SIZES: FILE 1: 400.6 MBYTE, FILE 4: 880.8 MBYTE, TOTAL: 1281.4 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 334.29 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 9 19.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 5.31 5.19 0.01 REAL TIME * 7.02 SEC DISK USED * 1.21 GB ********************************************************************************************************************************** PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019) Number of closed-shell orbitals: 6 ( 6 0 ) Number of active orbitals: 9 ( 6 3 ) Number of external orbitals: 169 ( 110 59 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 2688 (7956 determinants, 15876 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=2 Number of states: 1 Number of CSFs: 2604 (7920 determinants, 15876 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 1533 ( 36 closed/active, 660 closed/virtual, 0 active/active, 837 active/virtual ) Total number of variables: 17409 Second-order MCSCF: L-BFGS accelerated ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 18 49 0 -147.99558070 -147.99558070 -0.00000000 0.00005605 0.00000001 0.00000002 0.11E-07 1.35 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.61E-08) Final energy: -147.99558070 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 2 1 s 0.99866 2.1 2.00000 0.00000 3 1 s 0.99882 3.1 2.00000 0.00000 1 1 s 1.00012 4.1 2.00000 0.00000 1 2 s 0.25180 3 2 s 0.86846 3 1 px -0.28152 5.1 2.00000 0.00000 1 2 s 0.70860 3 2 s -0.30333 4 1 s 0.47734 5 1 s 0.46405 6.1 2.00000 0.00000 1 1 px 0.49427 1 1 pz 0.47711 4 1 s 0.61675 4 3 s -0.33845 5 1 s -0.61312 5 3 s 0.33416 7.1 1.00000 0.00000 2 2 s 0.85838 3 1 px 0.44147 8.1 1.00000 0.00000 1 1 px 0.29144 1 1 pz -0.28098 2 1 px -0.73319 3 1 px 0.53577 9.1 1.00000 0.00000 2 1 pz 0.70748 3 1 pz 0.48091 10.1 1.00000 0.00000 2 1 pz -0.52212 3 1 pz 0.84535 11.1 1.00000 0.00000 1 2 s -0.44098 1 1 px 0.47127 1 1 pz -0.44222 2 2 s 1.12456 2 4 s 0.43220 2 5 s 0.44678 2 1 px -0.42065 2 1 pz -0.73489 2 3 px -0.25993 3 2 s -0.49738 3 4 s -0.60560 3 5 s -0.34651 3 1 px -0.95522 12.1 1.00000 0.00000 1 2 s -0.50242 1 1 px 0.47745 1 1 pz -0.50800 2 1 px 1.33586 2 1 pz -0.53137 3 2 s 0.46467 3 4 s 0.44433 3 1 px 0.70808 3 1 pz 0.25796 1.2 1.00000 0.00000 2 1 py 0.66764 3 1 py 0.54142 2.2 1.00000 0.00000 1 1 py 0.74363 3 1 py -0.53579 3.2 1.00000 0.00000 1 1 py -0.60452 2 1 py 0.87905 3 1 py -0.75429 CI Coefficients of symmetry 1 ============================= 222000 220 0.92461544 222000 202 -0.16370740 220200 220 -0.13736810 222000 2ab 0.11004204 222000 2ba -0.11004204 222000 022 -0.06780473 22ba00 a2b -0.06035223 22ab00 b2a -0.06035223 Energy: -148.00875967 CI Coefficients of symmetry 2 ============================= 222a00 2b0 0.66326721 222b00 2a0 -0.66326721 222a00 20b -0.14011396 222b00 20a 0.14011396 222a00 0b2 -0.07810296 222b00 0a2 0.07810296 222b00 aba -0.06530225 222a00 bab -0.06530225 22a200 b20 0.05019318 22b200 a20 -0.05019318 Energy: -147.98240173 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -148.008759668255 Nuclear energy 59.67807543 Kinetic energy 147.67935508 One electron energy -317.74210585 Two electron energy 110.05527075 Virial ratio 2.00223054 !MCSCF STATE 1.1 Dipole moment 0.40559519 0.00000000 -0.09943237 Dipole moment /Debye 1.03092014 0.00000000 -0.25273188 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -147.982401730124 Nuclear energy 59.67807543 Kinetic energy 148.07591418 One electron energy -318.17160885 Two electron energy 110.51113169 Virial ratio 1.99936848 !MCSCF STATE 1.2 Dipole moment 1.00591452 0.00000000 -0.59444764 Dipole moment /Debye 2.55677969 0.00000000 -1.51093519 State-averaged charge density matrix saved on record 2141.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMX|1.1> 0.405595187760 au = 1.030920138033 Debye !MCSCF expec <1.2|DMX|1.2> 1.005914521371 au = 2.556779687029 Debye !MCSCF expec <1.1|DMZ|1.1> -0.099432369770 au = -0.252731875183 Debye !MCSCF expec <1.2|DMZ|1.2> -0.594447640498 au = -1.510935193735 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMY|1.2> 0.012519182949 au = 0.031820589107 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.65773 2 1 s 0.99866 2.1 2.00000 -15.61308 3 1 s 0.99882 3.1 2.00000 -11.27690 1 1 s 1.00012 4.1 2.00000 -0.94938 1 2 s 0.25180 3 2 s 0.86846 3 1 px -0.28152 5.1 2.00000 -0.88284 1 2 s 0.70860 3 2 s -0.30333 4 1 s 0.47734 5 1 s 0.46405 6.1 2.00000 -0.62871 1 1 px 0.49427 1 1 pz 0.47711 4 1 s 0.61675 4 3 s -0.33845 5 1 s -0.61312 5 3 s 0.33416 7.1 1.98451 -1.15175 2 2 s 0.84666 3 1 px 0.46845 8.1 1.97029 -0.80341 1 1 px 0.31157 1 1 pz -0.31085 2 1 px -0.70548 3 1 px 0.48722 9.1 1.94474 -0.57312 2 2 s 0.25693 2 1 pz 0.69245 3 1 pz 0.44709 10.1 0.55782 -0.02090 2 1 pz -0.47935 3 1 pz 0.84980 11.1 0.02390 0.71889 1 2 s -0.64261 1 1 px 0.65341 1 1 pz -0.64658 2 2 s 0.95186 2 4 s 0.25485 2 5 s 0.41619 2 1 px 0.40497 2 1 pz -0.92116 2 3 px -0.29273 3 1 px -0.38525 12.1 0.02228 0.98960 2 2 s -0.59050 2 4 s -0.38593 2 1 px 1.33805 3 2 s 0.66489 3 4 s 0.70945 3 5 s 0.34242 3 1 px 1.12468 1.2 1.94221 -0.58113 2 1 py 0.66440 3 1 py 0.52663 2.2 1.42983 -0.21924 1 1 py 0.74127 3 1 py -0.54820 3.2 0.12443 0.21328 1 1 py -0.59445 2 1 py 0.88570 3 1 py -0.75583 Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 222000 220 0.92039638 222000 202 -0.15910835 220200 220 -0.13733307 222000 2ab 0.12275944 222000 2ba -0.12275944 222000 022 -0.06843402 22ba00 a2b -0.06052185 22ab00 b2a -0.06052185 22ab00 220 0.05233250 22ba00 220 -0.05233250 222200 200 -0.05227534 Energy: -148.00875967 CI Coefficients of symmetry 2 ============================= 222a00 2b0 0.66417097 222b00 2a0 -0.66417097 222a00 20b -0.12793739 222b00 20a 0.12793739 222a00 0b2 -0.07820047 222b00 0a2 0.07820047 222b00 aba -0.07183933 222a00 bab -0.07183933 Energy: -147.98240173 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 358.89 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 19.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 7.47 2.16 5.19 0.01 REAL TIME * 9.45 SEC DISK USED * 1.21 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 22 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1497 conf 2688 CSFs N elec internal: 19143 conf 48762 CSFs N-1 el internal: 25684 conf 113148 CSFs N-2 el internal: 21306 conf 156366 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 3 ( 3 0 ) Number of closed-shell orbitals: 3 ( 3 0 ) Number of active orbitals: 9 ( 6 3 ) Number of external orbitals: 169 ( 110 59 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.61 sec, npass= 1 Memory used: 1.62 MW Number of p-space configurations: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -148.00875967 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.92D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 113148 Number of internal configurations: 24660 Number of singly external configurations: 9573654 Number of doubly external configurations: 1052619 Total number of contracted configurations: 10650933 Total number of uncontracted configurations: 1171393554 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.31D+00 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 59.67807543 Core energy: -149.63203336 Zeroth-order valence energy: -11.64558871 Zeroth-order total energy: -101.59954664 First-order energy: -46.40921303 Diagonal Coupling coefficients finished. Storage: 7451329 words, CPU-Time: 0.52 seconds. Energy denominators for pairs finished in 0 passes. Storage: 714861 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.03861120 -0.01158336 -148.02034303 -0.01158336 -0.37422182 0.39D-01 0.56D-01 3.72 2 1 1 1.09759384 -0.41003631 -148.41879597 -0.39845295 -0.00135149 0.51D-03 0.20D-03 12.24 3 1 1 1.09882262 -0.41265347 -148.42141314 -0.00261716 -0.00167420 0.18D-04 0.32D-05 20.82 4 1 1 1.09909058 -0.41279483 -148.42155450 -0.00014136 -0.00003915 0.73D-06 0.13D-06 29.38 5 1 1 1.09914196 -0.41281267 -148.42157234 -0.00001784 -0.00004638 0.41D-07 0.52D-08 37.95 6 1 1 1.09914946 -0.41281509 -148.42157476 -0.00000242 -0.00000159 0.27D-08 0.27D-09 46.49 7 1 1 1.09915172 -0.41281570 -148.42157537 -0.00000061 -0.00000187 0.20D-09 0.15D-10 55.07 8 1 1 1.09915201 -0.41281577 -148.42157544 -0.00000007 -0.00000006 0.17D-10 0.10D-11 63.61 Energies without level shift correction: 8 1 1 1.09915201 -0.38307017 -148.39182984 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00624257 0.00299554 Space S -0.12387633 0.04019828 Space P -0.25295126 0.05595820 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.1% S 13.3% 13.3% P 0.2% 66.2% 0.5% Initialization: 2.6% Other: 1.9% Total CPU: 63.6 seconds ===================================== gnormi= 1.00299554 gnorms= 0.04019828 gnormp= 0.05595820 gnorm= 1.09915201 ecorri= -0.00624257 ecorrs= -0.12387633 ecorrp= -0.25295126 ecorr= -0.41281577 Reference coefficients greater than 0.0500000 ============================================= 222222000220 0.9203965 2222220002/\ 0.1736078 222222000202 -0.1591078 222220200220 -0.1373335 22222/\00/2\ 0.0957246 22222/\00220 0.0740094 222222000022 -0.0684340 2222/20\02/\ 0.0613299 22222/\002/\ -0.0613157 2222/200\/2\ 0.0539500 2222/2\002/\ -0.0530874 222222200200 -0.0522754 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 0.00299554 -0.00624255 0.39936100 Singles 0.04019828 -0.12387623 -0.26699067 Pairs 0.05595820 -0.25295124 -0.54518610 Total 1.09915201 -0.38307001 -0.41281577 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -148.00875967 Nuclear energy 59.67807543 Kinetic energy 148.00147043 One electron energy -317.57780740 Two electron energy 109.47815653 Virial quotient -1.00283852 Correlation energy -0.41281577 !RSPT2 STATE 1.1 Energy -148.421575439425 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.42132409 0.00000000 -0.13723456 Dipole moment /Debye 1.07089902 0.00000000 -0.34881546 !RSPT expec <1.1|H|1.1> -148.399175578149 Correlation energy -0.42912644 !RSPT3 STATE 1.1 Energy -148.437886109299 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 358.89 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 19.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 188.01 180.54 2.16 5.19 0.01 REAL TIME * 193.68 SEC DISK USED * 1.21 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 2 Singlet Number of electrons: 22 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1410 conf 2604 CSFs N elec internal: 19137 conf 48756 CSFs N-1 el internal: 25648 conf 113094 CSFs N-2 el internal: 20613 conf 155670 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 3 ( 3 0 ) Number of closed-shell orbitals: 3 ( 3 0 ) Number of active orbitals: 9 ( 6 3 ) Number of external orbitals: 169 ( 110 59 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -147.98240173 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.85D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 113094 Number of internal configurations: 24102 Number of singly external configurations: 9545172 Number of doubly external configurations: 1052619 Total number of contracted configurations: 10621893 Total number of uncontracted configurations: 1166524770 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.31D+00 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 59.67807543 Core energy: -149.63203336 Zeroth-order valence energy: -11.11935641 Zeroth-order total energy: -101.07331433 First-order energy: -46.90908740 Diagonal Coupling coefficients finished. Storage: 7416048 words, CPU-Time: 0.53 seconds. Energy denominators for pairs finished in 0 passes. Storage: 713661 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.04333515 -0.01300055 -147.99540228 -0.01300055 -0.38249458 0.43D-01 0.56D-01 2.76 2 1 1 1.10157955 -0.41696613 -148.39936786 -0.40396558 -0.00074836 0.58D-03 0.25D-03 11.35 3 1 1 1.10296760 -0.41988047 -148.40228220 -0.00291434 -0.00186613 0.22D-04 0.40D-05 19.92 4 1 1 1.10326028 -0.42003887 -148.40244060 -0.00015840 -0.00001075 0.93D-06 0.23D-06 28.51 5 1 1 1.10332410 -0.42006097 -148.40246270 -0.00002211 -0.00005384 0.59D-07 0.81D-08 37.10 6 1 1 1.10333290 -0.42006372 -148.40246545 -0.00000275 -0.00000067 0.39D-08 0.63D-09 45.66 7 1 1 1.10333588 -0.42006464 -148.40246637 -0.00000092 -0.00000224 0.32D-09 0.31D-10 54.22 8 1 1 1.10333628 -0.42006474 -148.40246647 -0.00000010 -0.00000004 0.26D-10 0.30D-11 62.75 Energies without level shift correction: 8 1 1 1.10333628 -0.38906386 -148.37146559 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00504329 0.00243768 Space S -0.12910737 0.04445160 Space P -0.25491320 0.05644700 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.9% S 13.3% 13.5% P 0.2% 67.3% 0.4% Initialization: 1.2% Other: 2.0% Total CPU: 62.8 seconds ===================================== gnormi= 1.00243768 gnorms= 0.04445160 gnormp= 0.05644700 gnorm= 1.10333628 ecorri= -0.00504329 ecorrs= -0.12910737 ecorrp= -0.25491320 ecorr= -0.42006474 Reference coefficients greater than 0.0500000 ============================================= 222222/002\0 0.9392795 222222/0020\ -0.1809314 222222/000\2 -0.1105920 222222/00\/\ -0.1078017 22222/200/\\ 0.0740209 22222/200\20 0.0690204 222222/00/\\ 0.0621388 222222/0002\ 0.0579233 22222/200\/\ 0.0502050 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00243768 -0.00504327 0.40917428 Singles 0.04445160 -0.12910724 -0.27878934 Pairs 0.05644700 -0.25491316 -0.55044968 Total 1.10333628 -0.38906367 -0.42006474 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -147.98240173 Nuclear energy 59.67807543 Kinetic energy 148.26902133 One electron energy -317.84075605 Two electron energy 109.76021414 Virial quotient -1.00090002 Correlation energy -0.42006474 !RSPT2 STATE 1.2 Energy -148.402466474046 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.97372864 0.00000000 -0.54259979 Dipole moment /Debye 2.47497133 0.00000000 -1.37915111 !RSPT expec <1.2|H|1.2> -148.374719491316 Correlation energy -0.43285843 !RSPT3 STATE 1.2 Energy -148.415260163189 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 358.89 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 19.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 368.09 180.07 180.54 2.16 5.19 0.01 REAL TIME * 377.02 SEC DISK USED * 1.21 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 22 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1497 conf 2688 CSFs N elec internal: 19143 conf 48762 CSFs N-1 el internal: 25684 conf 113148 CSFs N-2 el internal: 21306 conf 156366 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 3 ( 3 0 ) Number of closed-shell orbitals: 3 ( 3 0 ) Number of active orbitals: 9 ( 6 3 ) Number of external orbitals: 169 ( 110 59 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -148.00875967 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.92D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 113148 Number of internal configurations: 24660 Number of singly external configurations: 9573654 Number of doubly external configurations: 1052619 Total number of contracted configurations: 10650933 Total number of uncontracted configurations: 1171393554 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.31D+00 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 59.67807543 Core energy: -149.63203336 Zeroth-order valence energy: -7.78123662 Zeroth-order total energy: -97.73519455 First-order energy: -50.27356512 Diagonal Coupling coefficients finished. Storage: 7451329 words, CPU-Time: 0.54 seconds. Energy denominators for pairs finished in 0 passes. Storage: 714861 words, CPU-time: 0.00 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 1.03599831 -0.01079949 -148.01955916 -0.01079949 -0.37061881 0.36D-01 0.55D-01 2.88 2 1 1 1.09432056 -0.40539463 -148.41415430 -0.39459514 -0.00142816 0.43D-03 0.19D-03 11.51 3 1 1 1.09541237 -0.40784077 -148.41660044 -0.00244614 -0.00156822 0.14D-04 0.29D-05 20.17 4 1 1 1.09566887 -0.40797256 -148.41673223 -0.00013179 -0.00004425 0.52D-06 0.11D-06 28.84 5 1 1 1.09571361 -0.40798805 -148.41674772 -0.00001549 -0.00004109 0.26D-07 0.43D-08 37.42 6 1 1 1.09572072 -0.40799033 -148.41675000 -0.00000228 -0.00000196 0.15D-08 0.22D-09 45.98 7 1 1 1.09572259 -0.40799083 -148.41675050 -0.00000050 -0.00000155 0.99D-10 0.12D-10 54.56 8 1 1 1.09572288 -0.40799090 -148.41675057 -0.00000007 -0.00000010 0.70D-11 0.73D-12 63.11 Energies without level shift correction: 8 1 1 1.09572288 -0.37927404 -148.38803371 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00604507 0.00277087 Space S -0.12134039 0.03766650 Space P -0.25188858 0.05528551 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.1% S 13.3% 13.4% P 0.2% 67.3% 0.5% Initialization: 1.2% Other: 1.9% Total CPU: 63.1 seconds ===================================== gnormi= 1.00277087 gnorms= 0.03766650 gnormp= 0.05528551 gnorm= 1.09572288 ecorri= -0.00604507 ecorrs= -0.12134039 ecorrp= -0.25188858 ecorr= -0.40799090 Reference coefficients greater than 0.0500000 ============================================= 222222000220 0.9203965 2222220002/\ 0.1736078 222222000202 -0.1591078 222220200220 -0.1373335 22222/\00/2\ 0.0957246 22222/\00220 0.0740094 222222000022 -0.0684340 2222/20\02/\ 0.0613299 22222/\002/\ -0.0613157 2222/200\/2\ 0.0539500 2222/2\002/\ -0.0530874 222222200200 -0.0522754 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 0.00277087 -0.00604505 0.39498525 Singles 0.03766650 -0.12134031 -0.26105536 Pairs 0.05528551 -0.25188856 -0.54192079 Total 1.09572288 -0.37927391 -0.40799090 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -148.00875967 Nuclear energy 59.67807543 Kinetic energy 147.98261130 One electron energy -317.56184510 Two electron energy 109.46701911 Virial quotient -1.00293372 Correlation energy -0.40799090 !RSPT2 STATE 1.1 Energy -148.416750567698 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.41896315 0.00000000 -0.13140657 Dipole moment /Debye 1.06489810 0.00000000 -0.33400218 !RSPT expec <1.1|H|1.1> -148.400366188867 Correlation energy -0.42909223 !RSPT3 STATE 1.1 Energy -148.437851899050 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 358.89 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 19.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 548.20 180.11 180.07 180.54 2.16 5.19 0.01 REAL TIME * 560.62 SEC DISK USED * 1.21 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 2 Singlet Number of electrons: 22 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1410 conf 2604 CSFs N elec internal: 19137 conf 48756 CSFs N-1 el internal: 25648 conf 113094 CSFs N-2 el internal: 20613 conf 155670 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 3 ( 3 0 ) Number of closed-shell orbitals: 3 ( 3 0 ) Number of active orbitals: 9 ( 6 3 ) Number of external orbitals: 169 ( 110 59 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -147.98240173 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.85D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 113094 Number of internal configurations: 24102 Number of singly external configurations: 9545172 Number of doubly external configurations: 1052619 Total number of contracted configurations: 10621893 Total number of uncontracted configurations: 1166524770 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.31D+00 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 59.67807543 Core energy: -149.63203336 Zeroth-order valence energy: -7.44110430 Zeroth-order total energy: -97.39506223 First-order energy: -50.58733950 Diagonal Coupling coefficients finished. Storage: 7416048 words, CPU-Time: 0.53 seconds. Energy denominators for pairs finished in 0 passes. Storage: 713661 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.03690322 -0.01107097 -147.99347270 -0.01107097 -0.37413540 0.37D-01 0.55D-01 2.73 2 1 1 1.09363457 -0.40623974 -148.38864147 -0.39516877 -0.00085126 0.43D-03 0.21D-03 11.33 3 1 1 1.09474531 -0.40879796 -148.39119969 -0.00255821 -0.00164790 0.15D-04 0.30D-05 19.92 4 1 1 1.09500855 -0.40893462 -148.39133635 -0.00013667 -0.00001787 0.53D-06 0.15D-06 28.51 5 1 1 1.09505625 -0.40895111 -148.39135284 -0.00001649 -0.00004329 0.28D-07 0.49D-08 37.07 6 1 1 1.09506358 -0.40895347 -148.39135520 -0.00000236 -0.00000104 0.16D-08 0.29D-09 45.63 7 1 1 1.09506560 -0.40895401 -148.39135574 -0.00000054 -0.00000162 0.11D-09 0.14D-10 54.19 8 1 1 1.09506591 -0.40895408 -148.39135581 -0.00000007 -0.00000006 0.75D-11 0.98D-12 62.71 Energies without level shift correction: 8 1 1 1.09506591 -0.38043431 -148.36283604 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00474147 0.00209706 Space S -0.12337557 0.03817395 Space P -0.25231727 0.05479491 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.9% S 13.3% 13.6% P 0.2% 67.3% 0.5% Initialization: 1.2% Other: 1.9% Total CPU: 62.7 seconds ===================================== gnormi= 1.00209706 gnorms= 0.03817395 gnormp= 0.05479491 gnorm= 1.09506591 ecorri= -0.00474147 ecorrs= -0.12337557 ecorrp= -0.25231727 ecorr= -0.40895408 Reference coefficients greater than 0.0500000 ============================================= 222222/002\0 0.9392795 222222/0020\ -0.1809314 222222/000\2 -0.1105920 222222/00\/\ -0.1078017 22222/200/\\ 0.0740209 22222/200\20 0.0690204 222222/00/\\ 0.0621388 222222/0002\ 0.0579233 22222/200\/\ 0.0502050 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00209706 -0.00474145 0.39876012 Singles 0.03817395 -0.12337548 -0.26524908 Pairs 0.05479491 -0.25231724 -0.54246512 Total 1.09506591 -0.38043418 -0.40895408 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -147.98240173 Nuclear energy 59.67807543 Kinetic energy 148.27695023 One electron energy -317.87405673 Two electron energy 109.80462549 Virial quotient -1.00077157 Correlation energy -0.40895408 !RSPT2 STATE 1.2 Energy -148.391355811272 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.98073500 0.00000000 -0.55594628 Dipole moment /Debye 2.49277972 0.00000000 -1.41307450 !RSPT expec <1.2|H|1.2> -148.376019235059 Correlation energy -0.43103712 !RSPT3 STATE 1.2 Energy -148.413438854024 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 358.89 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 19.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 728.44 180.24 180.11 180.07 180.54 2.16 5.19 0.01 REAL TIME * 744.13 SEC DISK USED * 1.21 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -148.413438854024 RS3 RS3 RS3 RS3 MULTI -148.41343885 -148.43785190 -148.41526016 -148.43788611 -147.98240173 ********************************************************************************************************************************** Molpro calculation terminated