Working directory : /state/partition1/1195651/molpro.z2Ms9b3z3T/ Global scratch directory : /state/partition1/1195651/molpro.z2Ms9b3z3T/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195651/molpro.z2Ms9b3z3T/ id : irsamc Nodes nprocs compute-14-4.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 ***,pyrazine, CASPT3(6,9)/aug-cc-pVTZ 1Ag, and triplet 1B1u,2B1u calculation adding memory,2000,m file,2,pyrazine_sa3cas9_avtz_3b1u.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry N -0.00000000 0.00000000 -2.66620111 N 0.00000000 0.00000000 2.66620111 C -0.00000000 2.13188686 -1.31510863 C -0.00000000 -2.13188686 -1.31510863 C 0.00000000 2.13188686 1.31510863 C 0.00000000 -2.13188686 1.31510863 H -0.00000000 3.88751412 -2.35234226 H -0.00000000 -3.88751412 -2.35234226 H 0.00000000 3.88751412 2.35234226 H -0.00000000 -3.88751412 2.35234226} BASIS=AVTZ INT {MULTI occ,6,4,4,1,5,2,3,2 closed,6,0,4,0,5,0,3,0 wf,42,1,0 wf,42,5,2 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,5,2} {RS3,shift=0.3 wf,42,5,2 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,5,2} {RS3,shift=0.3,ipea=0.25 wf,42,5,2 state,1,2} 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 * pyrazine, CASPT3(6,9)/aug-cc-pVTZ 1Ag, and triplet 1B1u,2B1u calculati 64 bit serial version DATE: 19-Jan-22 TIME: 11:46:04 ********************************************************************************************************************************** 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 pyrazine_sa3cas9_avtz_3b1u.wfu assigned. Implementation=df Size= 19.77 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _EV = 0.03674932 _ENULL = 0.00000000 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _AMU2AU = 1822.88839000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _JOULE = 0.00000000 _HERTZ = 0.00000000 _HZ = 0.00000000 _PLANCK = 0.00000000 _TOA = 0.52917721 _TOANG = 0.52917721 _TOCM = 0.21947463D+06 CM-1 _TODEBYE = 2.54158000 _TOE = 0.00000000 _TOEV = 27.21138505 _TOHERTZ = 0.65796839D+16 HZ _TOHZ = 0.65796839D+16 HZ _TOK = 0.31577504D+06 K _TOKCAL = 627.50960000 _TOKELVIN = 0.31577504D+06 K _TOKJ = 2625.50000000 _TOKJOULE = 2625.50000000 _TOKG = 0.00000000 _ANG = 1.88972612 _ANGSTROM = 1.88972612 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 42.00000000 _PROGRAM = MULTI _DMX(2:3) = 0.00000000 0.00000000 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(2:3) = 0.00000000 0.00000000 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _HOMO = 1.40000000 _EHOMO = -0.35778326 _LUMO = 2.20000000 _ELUMO = 0.09274428 _ENERGY(1:3) = -262.85777798 -262.71142476 -262.66855757 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 209.08204438 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 13-Nov-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PYRAZINE/molpro.xml _PGROUP = D2h _TIME = 14:26:26 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:3) = -0.00000000 -0.00000000 -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 19.77 500 610 700 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 * 0.19 SEC DISK USED * 31.26 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry N S aug-cc-pVTZ selected for orbital group 1 Library entry N P aug-cc-pVTZ selected for orbital group 1 Library entry N D aug-cc-pVTZ selected for orbital group 1 Library entry N F aug-cc-pVTZ selected for orbital group 1 Library entry C S aug-cc-pVTZ selected for orbital group 2 Library entry C P aug-cc-pVTZ selected for orbital group 2 Library entry C D aug-cc-pVTZ selected for orbital group 2 Library entry C 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 D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 N 7.00 0.000000000 0.000000000 -2.666201110 2 N 7.00 0.000000000 0.000000000 2.666201110 3 C 6.00 0.000000000 2.131886860 -1.315108630 4 C 6.00 0.000000000 -2.131886860 -1.315108630 5 C 6.00 0.000000000 2.131886860 1.315108630 6 C 6.00 0.000000000 -2.131886860 1.315108630 7 H 1.00 0.000000000 3.887514120 -2.352342260 8 H 1.00 0.000000000 -3.887514120 -2.352342260 9 H 1.00 0.000000000 3.887514120 2.352342260 10 H 1.00 0.000000000 -3.887514120 2.352342260 Bond lengths in Bohr (Angstrom) 1-3 2.523963643 1-4 2.523963643 2-5 2.523963643 2-6 2.523963643 3-5 2.630217260 ( 1.335624041) ( 1.335624041) ( 1.335624041) ( 1.335624041) ( 1.391851034) 3- 7 2.039137239 4- 6 2.630217260 4- 8 2.039137239 5- 9 2.039137239 6-10 2.039137239 ( 1.079064957) ( 1.391851034) ( 1.079064957) ( 1.079064957) ( 1.079064957) Bond angles 1-3-5 122.36465515 1-3-7 117.06053219 1-4-6 122.36465515 1-4-8 117.06053219 2- 5- 3 122.36465515 2- 5- 9 117.06053219 2- 6- 4 122.36465515 2- 6-10 117.06053219 3- 1- 4 115.27068970 3- 5- 9 120.57481266 4- 6-10 120.57481266 5- 2- 6 115.27068970 5-3-7 120.57481266 6-4-8 120.57481266 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 510 NUMBER OF SYMMETRY AOS: 448 NUMBER OF CONTRACTIONS: 368 ( 65Ag + 34B3u + 57B2u + 28B1g + 65B1u + 34B2g + 57B3g + 28Au ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 0B3u + 1B2u + 0B1g + 2B1u + 0B2g + 1B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 28 ( 6Ag + 2B3u + 5B2u + 1B1g + 6B1u + 2B2g + 5B3g + 1Au ) NUCLEAR REPULSION ENERGY 209.08204438 Eigenvalues of metric 1 0.528E-04 0.121E-03 0.410E-03 0.572E-03 0.901E-03 0.108E-02 0.147E-02 0.228E-02 2 0.245E-02 0.598E-02 0.144E-01 0.155E-01 0.213E-01 0.355E-01 0.490E-01 0.661E-01 3 0.150E-04 0.595E-04 0.636E-04 0.379E-03 0.601E-03 0.881E-03 0.101E-02 0.114E-02 4 0.267E-02 0.464E-02 0.790E-02 0.106E-01 0.472E-01 0.479E-01 0.808E-01 0.962E-01 5 0.412E-05 0.988E-05 0.162E-04 0.723E-04 0.175E-03 0.214E-03 0.397E-03 0.705E-03 6 0.428E-03 0.152E-02 0.297E-02 0.489E-02 0.616E-02 0.958E-02 0.159E-01 0.252E-01 7 0.617E-05 0.716E-05 0.924E-05 0.194E-04 0.123E-03 0.147E-03 0.269E-03 0.386E-03 8 0.412E-03 0.175E-02 0.289E-02 0.398E-02 0.827E-02 0.125E-01 0.141E-01 0.206E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2132.017 MB (compressed) written to integral file ( 64.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 294533122. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 10 SEGMENT LENGTH: 31999737 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 411987168. AND WROTE 294317339. INTEGRALS IN 847 RECORDS. CPU TIME: 13.25 SEC, REAL TIME: 15.77 SEC SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.29 SEC, REAL TIME: 5.38 SEC FILE SIZES: FILE 1: 2165.3 MBYTE, FILE 4: 3552.6 MBYTE, TOTAL: 5717.9 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1556.10 500 700 610 900 950 970 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 19.77 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 43.81 43.69 0.01 REAL TIME * 49.29 SEC DISK USED * 5.34 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: 18 ( 6 0 4 0 5 0 3 0 ) Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 ) Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 672 (1800 determinants, 7056 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=5 Number of states: 2 Number of CSFs: 858 (1140 determinants, 4536 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: 0.33333 Weight factors for state symmetry 2: 0.33333 0.33333 Number of orbital rotations: 1291 ( 0 closed/active, 1028 closed/virtual, 0 active/active, 263 active/virtual ) Total number of variables: 5371 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 10 41 0 -262.74592011 -262.74592011 -0.00000000 0.00003216 0.00000001 0.00000003 0.19E-04 3.14 CONVERGENCE REACHED! Final gradient: 0.00000002 ( 0.23E-07) Final energy: -262.74592011 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.99868 2.1 2.00000 0.00000 3 1 s 1.00050 3.1 2.00000 0.00000 1 2 s 0.64738 3 2 s 0.60693 4.1 2.00000 0.00000 1 2 s -0.51142 3 2 s 0.58819 3 1 py 0.34108 3 1 pz 0.48097 7 1 s 0.32382 5.1 2.00000 0.00000 1 1 pz 0.35633 3 1 py -0.47098 3 1 pz 0.47254 7 1 s -0.59203 7 3 s 0.27203 6.1 2.00000 0.00000 1 2 s -0.26914 1 1 pz 0.71832 3 1 pz -0.63716 7 1 s 0.40630 1.2 1.00000 0.00000 1 1 px 0.48823 3 1 px 0.63717 2.2 1.00000 0.00000 1 1 px 0.85181 3 1 px -0.57264 3.2 1.00000 0.00000 1 1 px 0.44297 1 3 px -0.41327 3 1 px 1.00416 3 3 px -0.60699 4.2 1.00000 0.00000 1 1 px -0.97318 1 3 px 0.81496 1 4 px 0.31118 3 1 px 0.52427 3 3 px -0.45421 3 3 d1+ -0.28889 1.3 2.00000 0.00000 3 1 s 1.00097 2.3 2.00000 0.00000 1 1 py 0.28071 3 2 s 0.90892 7 1 s 0.32580 3.3 2.00000 0.00000 1 1 py -0.59646 3 1 py 0.42388 3 1 pz 0.70805 4.3 2.00000 0.00000 3 4 s 0.32352 3 1 py 0.59792 3 1 pz -0.54567 7 1 s 0.73024 7 3 s -0.42312 1.4 1.00000 0.00000 3 1 px 0.88683 1.5 2.00000 0.00000 1 1 s 0.99929 2.5 2.00000 0.00000 3 1 s 1.00054 3.5 2.00000 0.00000 1 2 s 0.78929 3 2 s 0.45129 7 3 s -0.28906 4.5 2.00000 0.00000 3 2 s 0.44687 3 4 s 0.32571 3 1 py 0.52902 7 1 s 0.81519 7 3 s -0.32920 5.5 2.00000 0.00000 1 2 s -0.36363 1 5 s -0.58828 1 1 pz 0.81866 3 2 s 0.34756 3 5 s 0.70088 1.6 1.00000 0.00000 1 1 px 0.73891 3 1 px 0.47171 2.6 1.00000 0.00000 1 1 px -0.76718 3 1 px 1.06717 1.7 2.00000 0.00000 3 1 s 1.00026 2.7 2.00000 0.00000 1 1 py 0.49770 1 3 py -0.29673 3 2 s 0.72059 3 5 s 0.28478 3 1 pz -0.35906 7 1 s 0.42581 7 3 s -0.53731 3.7 2.00000 0.00000 1 1 py -0.50655 3 5 s 0.28960 3 1 py 0.69318 7 1 s 0.74948 7 3 s -0.27221 1.8 1.00000 0.00000 3 1 px 1.03630 2.8 1.00000 0.00000 3 1 px -1.12641 3 3 px 1.02952 3 4 px 1.03959 3 2 d1+ -0.28304 3 3 d1+ -0.31137 CI Coefficients of symmetry 1 ============================= 2000 2 20 00 0.93493140 2200 2 00 00 -0.15600411 2000 0 20 20 -0.14419371 2b00 a b0 a0 0.09096419 2a00 b a0 b0 0.09096419 2b00 a a0 b0 -0.07868298 2a00 b b0 a0 -0.07868298 ab00 2 ba 00 -0.07049390 ba00 2 ab 00 -0.07049390 b000 a 2b a0 0.06107563 a000 b 2a b0 0.06107563 bb00 2 aa 00 0.05213234 aa00 2 bb 00 0.05213234 2200 0 20 00 -0.05144447 Energy: -262.85777799 CI Coefficients of symmetry 5 ============================= 2000 a 20 a0 0.73327481 -0.55683340 2a00 2 a0 00 0.57231035 0.72220953 a000 2 2a 00 0.18709157 0.04432508 aa00 b 20 a0 -0.01809301 0.17303403 2000 a aa b0 0.01536541 -0.13277983 2200 a 00 a0 -0.13131651 0.04680111 a200 2 a0 00 0.03640302 0.12281301 ab00 a 20 a0 0.07370713 -0.11880476 2a00 2 0a 00 -0.04373831 -0.11877860 2a00 0 a0 20 -0.11125719 -0.06374375 2000 a ba a0 -0.07245979 0.10639356 ba00 a 20 a0 0.00622632 -0.08703755 ba00 a ab a0 -0.07751404 -0.00493572 ab00 a ba a0 -0.07579773 0.05719482 2000 a ab a0 0.00077114 0.06356304 a200 2 0a 00 -0.06203133 -0.04530375 aa00 a 20 b0 -0.06184044 0.03280828 a000 0 2a 20 -0.06134705 -0.00856014 2a00 0 2a 00 0.05891830 0.04927023 2000 b aa a0 0.05632324 -0.03717677 aa00 b aa b0 -0.05615999 -0.03560972 0200 a 20 a0 -0.04728684 0.05277673 Energy: -262.71142475 -262.66855758 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.857777988571 Nuclear energy 209.08204438 Kinetic energy 262.65404610 One electron energy -769.51022087 Two electron energy 297.57039850 Virial ratio 2.00077567 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.5 ===================== !MCSCF STATE 1.5 Energy -262.711424750125 Nuclear energy 209.08204438 Kinetic energy 262.99250844 One electron energy -769.14582447 Two electron energy 297.35235534 Virial ratio 1.99893121 !MCSCF STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 2.5 ===================== !MCSCF STATE 2.5 Energy -262.668557578158 Nuclear energy 209.08204438 Kinetic energy 262.94097977 One electron energy -768.93924881 Two electron energy 297.18864686 Virial ratio 1.99896394 !MCSCF STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 State-averaged charge density matrix saved on record 2141.2 (density set 1) No non-zero expectation values PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.58282 1 1 s 0.99868 2.1 2.00000 -11.26955 3 1 s 1.00050 3.1 2.00000 -1.30547 1 2 s 0.64738 3 2 s 0.60693 4.1 2.00000 -0.89924 1 2 s -0.51142 3 2 s 0.58819 3 1 py 0.34108 3 1 pz 0.48097 7 1 s 0.32382 5.1 2.00000 -0.72509 1 1 pz 0.35633 3 1 py -0.47098 3 1 pz 0.47254 7 1 s -0.59203 7 3 s 0.27203 6.1 2.00000 -0.40968 1 2 s -0.26914 1 1 pz 0.71832 3 1 pz -0.63716 7 1 s 0.40630 1.2 1.91643 -0.54765 1 1 px 0.49713 3 1 px 0.61693 2.2 0.39809 0.03764 1 1 px 0.70398 3 1 px -0.48975 3.2 0.00477 0.50625 3 1 px 1.13265 3 3 px -0.69364 4.2 0.00974 0.79421 1 1 px -1.15652 1 3 px 0.87539 1 4 px 0.30506 3 1 px 0.33726 3 3 px -0.28283 1.3 2.00000 -11.26958 3 1 s 1.00097 2.3 2.00000 -1.04784 1 1 py 0.28071 3 2 s 0.90892 7 1 s 0.32580 3.3 2.00000 -0.70036 1 1 py -0.59646 3 1 py 0.42388 3 1 pz 0.70805 4.3 2.00000 -0.60575 3 4 s 0.32352 3 1 py 0.59792 3 1 pz -0.54567 7 1 s 0.73024 7 3 s -0.42312 1.4 1.59974 -0.31461 3 1 px 0.88683 1.5 2.00000 -15.58283 1 1 s 0.99929 2.5 2.00000 -11.26836 3 1 s 1.00054 3.5 2.00000 -1.21734 1 2 s 0.78929 3 2 s 0.45129 7 3 s -0.28906 4.5 2.00000 -0.67321 3 2 s 0.44687 3 4 s 0.32571 3 1 py 0.52902 7 1 s 0.81519 7 3 s -0.32920 5.5 2.00000 -0.49988 1 2 s -0.36363 1 5 s -0.58828 1 1 pz 0.81866 3 2 s 0.34756 3 5 s 0.70088 1.6 1.60329 -0.38592 1 1 px 0.73247 3 1 px 0.48061 2.6 0.07262 0.36122 1 1 px -0.77333 3 1 px 1.06319 1.7 2.00000 -11.26837 3 1 s 1.00026 2.7 2.00000 -0.88592 1 1 py 0.49770 1 3 py -0.29673 3 2 s 0.72059 3 5 s 0.28478 3 1 pz -0.35906 7 1 s 0.42581 7 3 s -0.53731 3.7 2.00000 -0.54662 1 1 py -0.50655 3 5 s 0.28960 3 1 py 0.69318 7 1 s 0.74948 7 3 s -0.27221 1.8 0.38256 0.07297 3 1 px 0.83850 3 3 px 0.36950 3 4 px 0.36093 2.8 0.01278 0.59121 3 1 px -1.28048 3 3 px 0.98238 3 4 px 0.99400 3 2 d1+ -0.27444 3 3 d1+ -0.30975 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 ============================= 2000 2 20 00 0.93535617 2200 2 00 00 -0.14788232 2000 0 20 20 -0.13468888 2a00 b a0 b0 0.08539386 2b00 a b0 a0 0.08539386 2b00 a a0 b0 -0.07623080 2a00 b b0 a0 -0.07623080 ab00 2 ba 00 -0.06785350 ba00 2 ab 00 -0.06785350 b000 a 2b a0 0.05860689 a000 b 2a b0 0.05860689 2200 0 20 00 -0.05183187 Energy: -262.85777799 CI Coefficients of symmetry 5 ============================= 2000 a 20 a0 0.72678542 -0.55599875 2a00 2 a0 00 0.56554691 0.71664765 a000 2 2a 00 0.18687920 0.04490013 aa00 b 20 a0 -0.01804713 0.16863170 a200 2 a0 00 0.04530211 0.13140074 2000 a aa b0 0.01495929 -0.12974624 2a00 2 0a 00 -0.04771692 -0.12319526 2200 a 00 a0 -0.12313493 0.04462347 2000 a 20 0a -0.10893493 0.05513628 2a00 0 a0 20 -0.10309334 -0.05809571 ab00 a 20 a0 0.05596713 -0.10213124 2000 a ba a0 -0.06703679 0.10092553 ba00 a 20 a0 0.02076364 -0.09578869 ba00 a ab a0 -0.07409489 -0.00190800 ab00 a ba a0 -0.06988448 0.05144130 200a 2 a0 00 -0.06945213 -0.06594941 2000 a ab a0 -0.00394927 0.06575333 a200 2 0a 00 -0.06010038 -0.04692279 2a00 0 2a 00 0.05954908 0.04863955 aa00 a 20 b0 -0.05868364 0.02928823 a000 0 2a 20 -0.05748974 -0.00808119 2000 b aa a0 0.05602678 -0.03693262 aa00 b aa b0 -0.05295913 -0.03370915 0200 a 20 a0 -0.04479501 0.05007898 Energy: -262.71142475 -262.66855758 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1630.90 500 700 610 900 950 970 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 19.78 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 49.31 5.50 43.69 0.01 REAL TIME * 55.40 SEC DISK USED * 5.34 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: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 426 conf 672 CSFs N elec internal: 255948 conf 986832 CSFs N-1 el internal: 172722 conf 1022586 CSFs N-2 el internal: 44034 conf 347394 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 ) Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 ) Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.01 sec, npass= 1 Memory used: 4.18 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.85777799 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.12D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1022586 Number of internal configurations: 229180 Number of singly external configurations: 31375670 Number of doubly external configurations: 3216211 Total number of contracted configurations: 34821061 Total number of uncontracted configurations: 2734083070 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.99D-02 FXMAX= 0.36D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97431024 Zeroth-order valence energy: -21.43033266 Zeroth-order total energy: -134.32259852 First-order energy: -128.53517947 Diagonal Coupling coefficients finished. Storage:92485025 words, CPU-Time: 4.48 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4560510 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 1.07327383 -0.02198215 -262.87976014 -0.02198215 -0.86680720 0.73D-01 0.16D+00 82.40 2 1 1 1.23323979 -0.93720726 -263.79498524 -0.91522511 0.00203156 0.13D-03 0.28D-03 121.45 3 1 1 1.23237628 -0.93813666 -263.79591465 -0.00092941 -0.00091081 0.67D-05 0.17D-05 160.31 4 1 1 1.23248910 -0.93819158 -263.79596957 -0.00005492 0.00004580 0.56D-07 0.15D-06 199.00 5 1 1 1.23248886 -0.93819205 -263.79597003 -0.00000047 -0.00001724 0.59D-08 0.17D-08 237.70 6 1 1 1.23249076 -0.93819263 -263.79597062 -0.00000059 0.00000108 0.80D-10 0.19D-09 276.32 Energies without level shift correction: 6 1 1 1.23249076 -0.86844541 -263.72622340 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00668001 0.00297530 Space S -0.18956169 0.07193914 Space P -0.67220371 0.15757632 ===================================== Analysis of CPU times by interactions ===================================== I S P I 24.7% S 17.3% 10.8% P 0.1% 41.0% 0.1% Initialization: 3.3% Other: 2.6% Total CPU: 276.3 seconds ===================================== gnormi= 1.00297530 gnorms= 0.07193914 gnormp= 0.15757632 gnorm= 1.23249076 ecorri= -0.00668001 ecorrs= -0.18956169 ecorrp= -0.67220371 ecorr= -0.93819263 Reference coefficients greater than 0.0500000 ============================================= 222220002222222202200 0.9353562 22222/00222\222/022\0 0.1616250 222222002222222002200 -0.1478819 222220002220222202220 -0.1346888 2222/000222\2222/22\0 0.0972454 2222//002222222\\2200 0.0864692 2222/\002222222/\2200 0.0857839 22222/0\2222222002200 0.0574826 2222200022202222022/\ 0.0571158 222222002220222202200 -0.0518318 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 0.00297530 -0.00668001 0.92375903 Singles 0.07193914 -0.18956157 -0.40957168 Pairs 0.15757632 -0.67220327 -1.45237998 Total 1.23249076 -0.86844485 -0.93819263 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85777799 Nuclear energy 209.08204438 Kinetic energy 263.16861154 One electron energy -768.93927334 Two electron energy 296.06125834 Virial quotient -1.00238387 Correlation energy -0.93819263 !RSPT2 STATE 1.1 Energy -263.795970622860 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.1|H|1.1> -263.634187639570 Correlation energy -0.95691751 !RSPT3 STATE 1.1 Energy -263.814695495580 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1630.90 500 700 610 900 950 970 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 19.78 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 5640.84 5591.52 5.50 43.69 0.01 REAL TIME * 5661.24 SEC DISK USED * 5.34 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: 5 Triplet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 382 conf 858 CSFs N elec internal: 246402 conf 1711980 CSFs N-1 el internal: 162024 conf 1911222 CSFs N-2 el internal: 40398 conf 669342 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 ) Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 ) Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 ) 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 -262.71142475 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.39D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1911222 Number of internal configurations: 398442 Number of singly external configurations: 58405251 Number of doubly external configurations: 3216211 Total number of contracted configurations: 62019904 Total number of uncontracted configurations: 5270847526 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.89D-02 FXMAX= 0.17D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97431024 Zeroth-order valence energy: -20.95426454 Zeroth-order total energy: -133.84653040 First-order energy: -128.86489435 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 7.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5621046 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 1.07270413 -0.02181124 -262.73323599 -0.02181124 -0.85966448 0.73D-01 0.16D+00 146.18 2 1 1 1.23494421 -0.93079071 -263.64221546 -0.90897947 0.00165897 0.15D-03 0.35D-03 212.48 3 1 1 1.23447007 -0.93201446 -263.64343921 -0.00122375 -0.00107034 0.11D-04 0.25D-05 278.44 4 1 1 1.23459818 -0.93208275 -263.64350750 -0.00006829 0.00005149 0.10D-06 0.35D-06 344.10 5 1 1 1.23460299 -0.93208517 -263.64350992 -0.00000243 -0.00002515 0.20D-07 0.38D-08 409.75 6 1 1 1.23460569 -0.93208603 -263.64351078 -0.00000085 0.00000145 0.26D-09 0.91D-09 475.02 7 1 1 1.23460617 -0.93208617 -263.64351092 -0.00000014 -0.00000085 0.72D-10 0.15D-10 540.24 Energies without level shift correction: 7 1 1 1.23460617 -0.86170432 -263.57312907 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00628644 0.00293243 Space S -0.17975910 0.07166345 Space P -0.67565878 0.16001028 ===================================== Analysis of CPU times by interactions ===================================== I S P I 23.8% S 16.9% 22.6% P 0.1% 32.5% 0.1% Initialization: 1.7% Other: 2.3% Total CPU: 540.2 seconds ===================================== gnormi= 1.00293243 gnorms= 0.07166345 gnormp= 0.16001028 gnorm= 1.23460617 ecorri= -0.00628644 ecorrs= -0.17975910 ecorrp= -0.67565878 ecorr= -0.93208617 Reference coefficients greater than 0.0500000 ============================================= 22222000222/2222022/0 0.7267835 22222/002222222/02200 0.5655494 2222/00022222222/2200 0.1868794 22222200222/2220022/0 -0.1231353 22222000222/22220220/ -0.1089350 22222/002220222/02220 -0.1030935 22222000222/222\/22/0 -0.0870183 2222//00222\222//22\0 -0.0718011 2222200/2222222/02200 -0.0694527 2222//00222/2222022\0 -0.0677618 2222/\00222/222/\22/0 0.0672156 2222//00222/222\\22/0 0.0613345 2222/20022222220/2200 -0.0601007 22222/0022202222/2200 0.0595495 2222/00022202222/2220 -0.0574898 2222//00222\222\/22/0 0.0529010 RESULTS FOR STATE 1.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00293243 -0.00628644 0.91848642 Singles 0.07166345 -0.17975911 -0.38888276 Pairs 0.16001028 -0.67565881 -1.46168983 Total 1.23460617 -0.86170436 -0.93208617 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.71142475 Nuclear energy 209.08204438 Kinetic energy 263.56158913 One electron energy -768.73914111 Two electron energy 296.01358582 Virial quotient -1.00031083 Correlation energy -0.93208617 !RSPT2 STATE 1.5 Energy -263.643510919547 Properties without orbital relaxation: !RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.5|H|1.5> -263.477519055147 Correlation energy -0.94582486 !RSPT3 STATE 1.5 Energy -263.657249605259 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1630.90 500 700 610 900 950 970 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 19.78 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 13642.93 8002.09 5591.52 5.50 43.69 0.01 REAL TIME * 13691.08 SEC DISK USED * 5.34 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 5 Triplet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 382 conf 858 CSFs N elec internal: 246402 conf 1711980 CSFs N-1 el internal: 162024 conf 1911222 CSFs N-2 el internal: 40398 conf 669342 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 ) Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 ) Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 ) 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 2 -262.66855758 1 -262.71142475 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.13D-03 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1911222 Number of internal configurations: 398442 Number of singly external configurations: 58405251 Number of doubly external configurations: 3216211 Total number of contracted configurations: 62019904 Total number of uncontracted configurations: 5270847526 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D-01 FXMAX= 0.36D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97431024 Zeroth-order valence energy: -21.04324490 Zeroth-order total energy: -133.93551076 First-order energy: -128.73304682 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 7.02 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5621046 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.07954433 -0.02386330 -262.69242088 -0.02386330 -0.87074664 0.80D-01 0.16D+00 316.05 2 1 2 1.24220515 -0.94508237 -263.61363995 -0.92121907 0.00134959 0.14D-03 0.38D-03 382.56 3 1 2 1.24222574 -0.94650101 -263.61505859 -0.00141864 -0.00111990 0.12D-04 0.24D-05 448.39 4 1 2 1.24235507 -0.94657161 -263.61512918 -0.00007059 0.00004554 0.99D-07 0.41D-06 513.97 5 1 2 1.24236566 -0.94657589 -263.61513347 -0.00000428 -0.00002711 0.25D-07 0.36D-08 579.63 6 1 2 1.24236853 -0.94657681 -263.61513439 -0.00000092 0.00000122 0.23D-09 0.13D-08 644.90 7 1 2 1.24236936 -0.94657706 -263.61513463 -0.00000025 -0.00000098 0.11D-09 0.13D-10 710.34 Energies without level shift correction: 7 1 2 1.24236936 -0.87386625 -263.54242383 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00626208 0.00293177 Space S -0.19093246 0.07878161 Space P -0.67667170 0.16065598 ===================================== Analysis of CPU times by interactions ===================================== I S P I 42.0% S 12.8% 17.2% P 0.0% 24.8% 0.1% Initialization: 1.3% Other: 1.7% Total CPU: 710.3 seconds ===================================== gnormi= 1.00293177 gnorms= 0.07878161 gnormp= 0.16065598 gnorm= 1.24236936 ecorri= -0.00626208 ecorrs= -0.19093246 ecorrp= -0.67667170 ecorr= -0.94657706 Reference coefficients greater than 0.0500000 ============================================= 22222/002222222/02200 0.7166477 22222000222/2222022/0 -0.5559988 2222//00222\2222022/0 0.2184874 22222000222/222//22\0 -0.1498177 2222/2002222222/02200 0.1314014 22222/0022222220/2200 -0.1231962 22222000222/222\/22/0 0.0974795 2222200/2222222/02200 -0.0659495 2222//00222/222\\22/0 -0.0612082 22222/002220222/02220 -0.0580958 22222000222/22220220/ 0.0551365 2222//00222\222//22\0 -0.0520918 22220200222/2222022/0 0.0500779 RESULTS FOR STATE 2.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00293177 -0.00626208 0.93301083 Singles 0.07878161 -0.19093246 -0.41363832 Pairs 0.16065598 -0.67667173 -1.46594956 Total 1.24236936 -0.87386627 -0.94657706 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.66855758 Nuclear energy 209.08204438 Kinetic energy 263.52853880 One electron energy -768.56369488 Two electron energy 295.86651587 Virial quotient -1.00032860 Correlation energy -0.94657706 !RSPT2 STATE 2.5 Energy -263.615134634242 Properties without orbital relaxation: !RSPT2 STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.5|H|2.5> -263.437465405771 Correlation energy -0.95526763 !RSPT3 STATE 2.5 Energy -263.623825205774 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1630.90 500 700 610 900 950 970 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 19.78 500 610 700 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 * 21897.08 8254.15 8002.09 5591.52 5.50 43.69 0.01 REAL TIME * 21984.70 SEC DISK USED * 5.34 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: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 426 conf 672 CSFs N elec internal: 255948 conf 986832 CSFs N-1 el internal: 172722 conf 1022586 CSFs N-2 el internal: 44034 conf 347394 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 ) Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 ) Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 ) 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.85777799 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.12D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1022586 Number of internal configurations: 229180 Number of singly external configurations: 31375670 Number of doubly external configurations: 3216211 Total number of contracted configurations: 34821061 Total number of uncontracted configurations: 2734083070 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.99D-02 FXMAX= 0.36D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97431024 Zeroth-order valence energy: -14.05421577 Zeroth-order total energy: -126.94648163 First-order energy: -135.91129636 Diagonal Coupling coefficients finished. Storage:92485025 words, CPU-Time: 4.69 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4560510 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 1.06949970 -0.02084991 -262.87862790 -0.02084991 -0.86172119 0.69D-01 0.16D+00 81.43 2 1 1 1.22862516 -0.93072621 -263.78850420 -0.90987630 0.00198720 0.12D-03 0.26D-03 120.59 3 1 1 1.22776447 -0.93161372 -263.78939171 -0.00088751 -0.00087660 0.61D-05 0.16D-05 159.56 4 1 1 1.22787291 -0.93166605 -263.78944403 -0.00005233 0.00004374 0.50D-07 0.14D-06 198.55 5 1 1 1.22787202 -0.93166627 -263.78944426 -0.00000022 -0.00001611 0.49D-08 0.14D-08 237.58 6 1 1 1.22787383 -0.93166683 -263.78944482 -0.00000056 0.00000100 0.64D-10 0.15D-09 276.56 Energies without level shift correction: 6 1 1 1.22787383 -0.86330468 -263.72108267 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00652296 0.00280676 Space S -0.18571845 0.06824643 Space P -0.67106327 0.15682065 ===================================== Analysis of CPU times by interactions ===================================== I S P I 25.1% S 17.6% 10.9% P 0.1% 41.1% 0.1% Initialization: 2.5% Other: 2.6% Total CPU: 276.6 seconds ===================================== gnormi= 1.00280676 gnorms= 0.06824643 gnormp= 0.15682065 gnorm= 1.22787383 ecorri= -0.00652296 ecorrs= -0.18571845 ecorrp= -0.67106327 ecorr= -0.93166683 Reference coefficients greater than 0.0500000 ============================================= 222220002222222202200 0.9353562 22222/00222\222/022\0 0.1616250 222222002222222002200 -0.1478819 222220002220222202220 -0.1346888 2222/000222\2222/22\0 0.0972454 2222//002222222\\2200 0.0864692 2222/\002222222/\2200 0.0857839 22222/0\2222222002200 0.0574826 2222200022202222022/\ 0.0571158 222222002220222202200 -0.0518318 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 0.00280676 -0.00652296 0.91758729 Singles 0.06824643 -0.18571833 -0.40084959 Pairs 0.15682065 -0.67106287 -1.44840453 Total 1.22787383 -0.86330417 -0.93166683 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85777799 Nuclear energy 209.08204438 Kinetic energy 263.17102346 One electron energy -768.96254803 Two electron energy 296.09105884 Virial quotient -1.00234988 Correlation energy -0.93166683 !RSPT2 STATE 1.1 Energy -263.789444816831 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.1|H|1.1> -263.637238788268 Correlation energy -0.95707932 !RSPT3 STATE 1.1 Energy -263.814857309580 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1630.90 500 700 610 900 950 970 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 19.78 500 610 700 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 * 27556.13 5659.05 8254.15 8002.09 5591.52 5.50 43.69 0.01 REAL TIME * 27667.15 SEC DISK USED * 5.34 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: 5 Triplet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 382 conf 858 CSFs N elec internal: 246402 conf 1711980 CSFs N-1 el internal: 162024 conf 1911222 CSFs N-2 el internal: 40398 conf 669342 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 ) Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 ) Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 ) 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 -262.71142475 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.39D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1911222 Number of internal configurations: 398442 Number of singly external configurations: 58405251 Number of doubly external configurations: 3216211 Total number of contracted configurations: 62019904 Total number of uncontracted configurations: 5270847526 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.89D-02 FXMAX= 0.17D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97431024 Zeroth-order valence energy: -13.89123449 Zeroth-order total energy: -126.78350035 First-order energy: -135.92792440 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 7.37 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5621046 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 1.06348741 -0.01904622 -262.73047097 -0.01904622 -0.84620174 0.63D-01 0.16D+00 148.46 2 1 1 1.22290144 -0.91374762 -263.62517237 -0.89470140 0.00159896 0.13D-03 0.29D-03 214.86 3 1 1 1.22239263 -0.91481506 -263.62623981 -0.00106744 -0.00094218 0.79D-05 0.19D-05 281.16 4 1 1 1.22251000 -0.91487386 -263.62629861 -0.00005880 0.00004342 0.65D-07 0.20D-06 346.81 5 1 1 1.22251017 -0.91487456 -263.62629931 -0.00000070 -0.00001941 0.85D-08 0.19D-08 412.72 6 1 1 1.22251243 -0.91487527 -263.62630002 -0.00000070 0.00000106 0.92D-10 0.29D-09 478.02 Energies without level shift correction: 6 1 1 1.22251243 -0.84812154 -263.55954629 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00593169 0.00256219 Space S -0.17051006 0.06252892 Space P -0.67167979 0.15742131 ===================================== Analysis of CPU times by interactions ===================================== I S P I 27.3% S 16.3% 21.3% P 0.1% 30.6% 0.1% Initialization: 2.0% Other: 2.2% Total CPU: 478.0 seconds ===================================== gnormi= 1.00256219 gnorms= 0.06252892 gnormp= 0.15742131 gnorm= 1.22251243 ecorri= -0.00593169 ecorrs= -0.17051006 ecorrp= -0.67167979 ecorr= -0.91487527 Reference coefficients greater than 0.0500000 ============================================= 22222000222/2222022/0 0.7267835 22222/002222222/02200 0.5655494 2222/00022222222/2200 0.1868794 22222200222/2220022/0 -0.1231353 22222000222/22220220/ -0.1089350 22222/002220222/02220 -0.1030935 22222000222/222\/22/0 -0.0870183 2222//00222\222//22\0 -0.0718011 2222200/2222222/02200 -0.0694527 2222//00222/2222022\0 -0.0677618 2222/\00222/222/\22/0 0.0672156 2222//00222/222\\22/0 0.0613345 2222/20022222220/2200 -0.0601007 22222/0022202222/2200 0.0595495 2222/00022202222/2220 -0.0574898 2222//00222\222\/22/0 0.0529010 RESULTS FOR STATE 1.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00256219 -0.00593169 0.90207741 Singles 0.06252892 -0.17050992 -0.36786089 Pairs 0.15742131 -0.67167924 -1.44909178 Total 1.22251243 -0.84812085 -0.91487527 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.71142475 Nuclear energy 209.08204438 Kinetic energy 263.54763830 One electron energy -768.73400275 Two electron energy 296.02565835 Virial quotient -1.00029847 Correlation energy -0.91487527 !RSPT2 STATE 1.5 Energy -263.626300015712 Properties without orbital relaxation: !RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.5|H|1.5> -263.483594989509 Correlation energy -0.94398746 !RSPT3 STATE 1.5 Energy -263.655412213759 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1630.90 500 700 610 900 950 970 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 19.78 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 35550.45 7994.31 5659.05 8254.15 8002.09 5591.52 5.50 43.69 0.01 REAL TIME * 35748.28 SEC DISK USED * 5.34 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 5 Triplet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 382 conf 858 CSFs N elec internal: 246402 conf 1711980 CSFs N-1 el internal: 162024 conf 1911222 CSFs N-2 el internal: 40398 conf 669342 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 ) Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 ) Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 ) 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 2 -262.66855758 1 -262.71142475 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.13D-03 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1911222 Number of internal configurations: 398442 Number of singly external configurations: 58405251 Number of doubly external configurations: 3216211 Total number of contracted configurations: 62019904 Total number of uncontracted configurations: 5270847526 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D-01 FXMAX= 0.36D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97431024 Zeroth-order valence energy: -13.98955130 Zeroth-order total energy: -126.88181716 First-order energy: -135.78674042 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 7.26 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5621046 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.06825519 -0.02047656 -262.68903414 -0.02047656 -0.85530468 0.68D-01 0.16D+00 320.03 2 1 2 1.22784325 -0.92531930 -263.59387688 -0.90484274 0.00132970 0.12D-03 0.31D-03 386.36 3 1 2 1.22779305 -0.92655698 -263.59511455 -0.00123768 -0.00097848 0.84D-05 0.18D-05 452.40 4 1 2 1.22791040 -0.92661683 -263.59517441 -0.00005985 0.00003856 0.62D-07 0.22D-06 518.42 5 1 2 1.22791384 -0.92661856 -263.59517614 -0.00000173 -0.00002054 0.99D-08 0.18D-08 584.50 6 1 2 1.22791617 -0.92661929 -263.59517687 -0.00000073 0.00000090 0.87D-10 0.37D-09 650.24 7 1 2 1.22791646 -0.92661937 -263.59517695 -0.00000008 -0.00000060 0.21D-10 0.35D-11 715.52 Energies without level shift correction: 7 1 2 1.22791646 -0.85824444 -263.52680201 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00589453 0.00254184 Space S -0.17988434 0.06750829 Space P -0.67246557 0.15786633 ===================================== Analysis of CPU times by interactions ===================================== I S P I 42.3% S 12.9% 17.1% P 0.0% 24.6% 0.1% Initialization: 1.3% Other: 1.7% Total CPU: 715.5 seconds ===================================== gnormi= 1.00254184 gnorms= 0.06750829 gnormp= 0.15786633 gnorm= 1.22791646 ecorri= -0.00589453 ecorrs= -0.17988434 ecorrp= -0.67246557 ecorr= -0.92661937 Reference coefficients greater than 0.0500000 ============================================= 22222/002222222/02200 0.7166477 22222000222/2222022/0 -0.5559988 2222//00222\2222022/0 0.2184874 22222000222/222//22\0 -0.1498177 2222/2002222222/02200 0.1314014 22222/0022222220/2200 -0.1231962 22222000222/222\/22/0 0.0974795 2222200/2222222/02200 -0.0659495 2222//00222/222\\22/0 -0.0612082 22222/002220222/02220 -0.0580958 22222000222/22220220/ 0.0551365 2222//00222\222//22\0 -0.0520918 22220200222/2222022/0 0.0500779 RESULTS FOR STATE 2.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00254184 -0.00589453 0.91389113 Singles 0.06750829 -0.17988434 -0.38843087 Pairs 0.15786633 -0.67246558 -1.45207963 Total 1.22791646 -0.85824445 -0.92661937 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.66855758 Nuclear energy 209.08204438 Kinetic energy 263.51307016 One electron energy -768.55911058 Two electron energy 295.88188925 Virial quotient -1.00031159 Correlation energy -0.92661937 !RSPT2 STATE 2.5 Energy -263.595176951338 Properties without orbital relaxation: !RSPT2 STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.5|H|2.5> -263.445029692708 Correlation energy -0.95344295 !RSPT3 STATE 2.5 Energy -263.622000529576 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1630.90 500 700 610 900 950 970 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 19.78 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 43852.93 8302.48 7994.31 5659.05 8254.15 8002.09 5591.52 5.50 43.69 0.01 REAL TIME * 44107.93 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.622000529576 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -263.62200053 -263.65541221 -263.81485731 -263.62382521 -263.65724961 -263.81469550 -262.66855758 ********************************************************************************************************************************** Molpro calculation terminated