Working directory : /state/partition2/1195560/molpro.5EQUPsfXnZ/ Global scratch directory : /state/partition2/1195560/molpro.5EQUPsfXnZ/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1195560/molpro.5EQUPsfXnZ/ id : irsamc Nodes nprocs compute-14-3.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 ***,pyrazine, CASPT3(6,6)/aug-cc-pVTZ 1Ag and triplet 1B2u calculation memory,2000,m file,2,pyrazine_sa2cas6_avtz_3b2u.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,6,2,4,1,5,2,3,1 closed,6,0,4,0,5,0,3,0 wf,42,1,0 wf,42,3,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,3,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,3,2} 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(6,6)/aug-cc-pVTZ 1Ag and triplet 1B2u calculation 64 bit serial version DATE: 18-Jan-22 TIME: 15:05:53 ********************************************************************************************************************************** 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_sa2cas6_avtz_3b2u.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) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(2) = 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(1:2) = -262.84901127 -262.67911204 _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(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = -0.00000000 -0.00000000 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = 0.00000000 0.00000000 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -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 * 0.11 0.00 REAL TIME * 0.18 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: 12.92 SEC, REAL TIME: 15.69 SEC SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.48 SEC, REAL TIME: 5.97 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 * 44.05 43.93 0.00 REAL TIME * 169.93 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: 6 ( 0 2 0 1 0 2 0 1 ) Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 52 (104 determinants, 400 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=3 Number of states: 1 Number of CSFs: 48 (56 determinants, 225 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: 1210 ( 0 closed/active, 1028 closed/virtual, 0 active/active, 182 active/virtual ) Total number of variables: 1370 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 5 6 0 -262.76406165 -262.76406165 -0.00000000 0.00000004 0.00000000 0.00000000 0.46E-07 36.77 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.57E-11) Final energy: -262.76406165 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.99871 2.1 2.00000 0.00000 3 1 s 1.00053 3.1 2.00000 0.00000 1 2 s 0.63448 3 2 s 0.61915 4.1 2.00000 0.00000 1 2 s -0.50907 3 2 s 0.57929 3 1 py 0.35651 3 1 pz 0.48117 7 1 s 0.32849 5.1 2.00000 0.00000 1 1 pz 0.33676 3 1 py -0.46741 3 1 pz 0.49624 7 1 s -0.59581 7 3 s 0.27462 6.1 2.00000 0.00000 1 2 s -0.28046 1 1 pz 0.71603 3 1 pz -0.62653 7 1 s 0.39909 1.2 1.00000 0.00000 1 1 px 0.50753 3 1 px 0.61993 2.2 1.00000 0.00000 1 1 px 0.80224 3 1 px -0.59186 1.3 2.00000 0.00000 3 1 s 1.00100 2.3 2.00000 0.00000 1 1 py 0.26681 3 2 s 0.91270 7 1 s 0.32899 3.3 2.00000 0.00000 1 1 py -0.58729 3 1 py 0.41795 3 1 pz 0.72356 4.3 2.00000 0.00000 3 4 s 0.31616 3 1 py 0.61093 3 1 pz -0.53182 7 1 s 0.73011 7 3 s -0.42918 1.4 1.00000 0.00000 3 1 px 0.87599 1.5 2.00000 0.00000 1 1 s 0.99931 2.5 2.00000 0.00000 3 1 s 1.00056 3.5 2.00000 0.00000 1 2 s 0.78039 3 2 s 0.45937 7 3 s -0.29188 4.5 2.00000 0.00000 3 2 s 0.44626 3 4 s 0.32004 3 1 py 0.53419 7 1 s 0.81621 7 3 s -0.33163 5.5 2.00000 0.00000 1 2 s -0.36343 1 5 s -0.58127 1 1 pz 0.81071 3 2 s 0.34928 3 5 s 0.68699 1.6 1.00000 0.00000 1 1 px 0.70865 3 1 px 0.48447 2.6 1.00000 0.00000 1 1 px -0.85482 3 1 px 0.99998 1.7 2.00000 0.00000 3 1 s 1.00030 2.7 2.00000 0.00000 1 1 py 0.48184 1 3 py -0.29327 3 2 s 0.72823 3 5 s 0.28564 3 1 pz -0.36248 7 1 s 0.43986 7 3 s -0.54292 3.7 2.00000 0.00000 1 1 py -0.50781 3 5 s 0.28783 3 1 py 0.70231 7 1 s 0.74228 7 3 s -0.26138 1.8 1.00000 0.00000 3 1 px 1.11953 CI Coefficients of symmetry 1 ============================= 20 2 20 0 0.93722913 22 2 00 0 -0.15491131 20 0 20 2 -0.14961618 2a b a0 b 0.09503414 2b a b0 a 0.09503414 2b a a0 b -0.07980343 2a b b0 a -0.07980343 ab 2 ba 0 -0.06883191 ba 2 ab 0 -0.06883191 b0 a 2b a 0.06041784 a0 b 2a b 0.06041784 22 0 20 0 -0.05499641 aa 2 bb 0 0.05264585 bb 2 aa 0 0.05264585 02 2 20 0 -0.05031711 Energy: -262.84901126 CI Coefficients of symmetry 3 ============================= 2a a 20 0 0.89236803 20 2 a0 a 0.29193819 2b a aa 0 -0.14568201 aa 2 b0 a 0.12826172 a0 a 20 2 -0.10160433 20 0 2a a 0.10038443 2a b aa 0 0.09664655 aa 2 a0 b -0.09055911 ba 2 a0 a -0.07398573 2a a 02 0 -0.05912235 2a a ab 0 0.05705934 aa 0 2a b -0.05485412 2a a 00 2 -0.05341694 0a a 20 2 -0.05337101 Energy: -262.67911204 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.849011263251 Nuclear energy 209.08204438 Kinetic energy 262.47600304 One electron energy -769.25424416 Two electron energy 297.32318852 Virial ratio 2.00142111 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -262.679112042038 Nuclear energy 209.08204438 Kinetic energy 262.98387677 One electron energy -769.33918095 Two electron energy 297.57802453 Virial ratio 1.99884113 !MCSCF STATE 1.3 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 -15.56476 1 1 s 0.99871 2.1 2.00000 -11.28027 3 1 s 1.00053 3.1 2.00000 -1.30103 1 2 s 0.63448 3 2 s 0.61915 4.1 2.00000 -0.90254 1 2 s -0.50907 3 2 s 0.57929 3 1 py 0.35651 3 1 pz 0.48117 7 1 s 0.32849 5.1 2.00000 -0.72592 1 1 pz 0.33676 3 1 py -0.46741 3 1 pz 0.49624 7 1 s -0.59581 7 3 s 0.27462 6.1 2.00000 -0.40264 1 2 s -0.28046 1 1 pz 0.71603 3 1 pz -0.62653 7 1 s 0.39909 1.2 1.94319 -0.55468 1 1 px 0.51372 3 1 px 0.61533 2.2 0.50587 0.03603 1 1 px 0.79829 3 1 px -0.59664 1.3 2.00000 -11.28030 3 1 s 1.00100 2.3 2.00000 -1.05091 1 1 py 0.26681 3 2 s 0.91270 7 1 s 0.32899 3.3 2.00000 -0.69862 1 1 py -0.58729 3 1 py 0.41795 3 1 pz 0.72356 4.3 2.00000 -0.61098 3 4 s 0.31616 3 1 py 0.61093 3 1 pz -0.53182 7 1 s 0.73011 7 3 s -0.42918 1.4 1.50166 -0.30196 3 1 px 0.87599 1.5 2.00000 -15.56477 1 1 s 0.99931 2.5 2.00000 -11.27908 3 1 s 1.00056 3.5 2.00000 -1.21053 1 2 s 0.78039 3 2 s 0.45937 7 3 s -0.29188 4.5 2.00000 -0.67794 3 2 s 0.44626 3 4 s 0.32004 3 1 py 0.53419 7 1 s 0.81621 7 3 s -0.33163 5.5 2.00000 -0.48648 1 2 s -0.36343 1 5 s -0.58127 1 1 pz 0.81071 3 2 s 0.34928 3 5 s 0.68699 1.6 1.85520 -0.41780 1 1 px 0.71951 3 1 px 0.47167 2.6 0.05743 0.37480 1 1 px -0.84571 3 1 px 1.00608 1.7 2.00000 -11.27907 3 1 s 1.00030 2.7 2.00000 -0.88339 1 1 py 0.48184 1 3 py -0.29327 3 2 s 0.72823 3 5 s 0.28564 3 1 pz -0.36248 7 1 s 0.43986 7 3 s -0.54292 3.7 2.00000 -0.54730 1 1 py -0.50781 3 5 s 0.28783 3 1 py 0.70231 7 1 s 0.74228 7 3 s -0.26138 1.8 0.13665 0.13582 3 1 px 1.11953 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 ============================= 20 2 20 0 0.93767113 22 2 00 0 -0.15491131 20 0 20 2 -0.14957085 2a b a0 b 0.09507871 2b a b0 a 0.09507871 2b a a0 b -0.07982591 2a b b0 a -0.07982591 ba 2 ab 0 -0.06906943 ab 2 ba 0 -0.06906943 a0 b 2a b 0.06040844 b0 a 2b a 0.06040844 22 0 20 0 -0.05520896 bb 2 aa 0 0.05264585 aa 2 bb 0 0.05264585 02 2 20 0 -0.05031911 Energy: -262.84901126 CI Coefficients of symmetry 3 ============================= 2a a 20 0 0.89100147 20 2 a0 a 0.29329559 2b a aa 0 -0.14529456 aa 2 b0 a 0.12863530 a0 a 20 2 -0.10212827 20 0 2a a 0.10001530 2a b aa 0 0.09646604 aa 2 a0 b -0.09091366 ba 2 a0 a -0.07145267 2a a ab 0 0.06924671 2a a 02 0 -0.05800603 aa 0 2a b -0.05467916 2a a 00 2 -0.05354852 a2 a 20 0 0.05267307 0a a 20 2 -0.05239080 b2 a aa 0 -0.05062328 Energy: -262.67911204 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1616.38 500 700 610 900 950 970 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 * 49.12 5.07 43.93 0.00 REAL TIME * 212.45 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: 6 Maximum number of spin couplings: 42 Reference space: 42 conf 52 CSFs N elec internal: 8673 conf 17815 CSFs N-1 el internal: 11022 conf 37530 CSFs N-2 el internal: 4782 conf 22746 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 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: 6 ( 0 2 0 1 0 2 0 1 ) Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 1.93 sec, npass= 1 Memory used: 3.17 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.84901126 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.59D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions: 37530 Number of internal configurations: 3896 Number of singly external configurations: 1225338 Number of doubly external configurations: 2426130 Total number of contracted configurations: 3655364 Total number of uncontracted configurations: 177836580 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.97D-02 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97427033 Zeroth-order valence energy: -21.59293172 Zeroth-order total energy: -134.48515767 First-order energy: -128.36385359 Diagonal Coupling coefficients finished. Storage: 3254572 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 485378 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 1.06630891 -0.01989267 -262.86890394 -0.01989267 -0.87454688 0.66D-01 0.17D+00 3.15 2 1 1 1.23641318 -0.94752646 -263.79653772 -0.92763379 0.00132113 0.76D-04 0.14D-03 4.10 3 1 1 1.23597976 -0.94796127 -263.79697253 -0.00043481 -0.00041026 0.82D-06 0.17D-06 5.05 4 1 1 1.23604937 -0.94798436 -263.79699562 -0.00002308 0.00000465 0.15D-08 0.34D-08 5.99 5 1 1 1.23604861 -0.94798414 -263.79699541 0.00000021 -0.00000172 0.34D-10 0.76D-11 6.94 6 1 1 1.23604884 -0.94798420 -263.79699547 -0.00000006 0.00000002 0.10D-12 0.20D-12 7.87 Energies without level shift correction: 6 1 1 1.23604884 -0.87716955 -263.72618082 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00501024 0.00236861 Space S -0.16371808 0.06513835 Space P -0.70844123 0.16854187 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.4% S 12.7% 6.7% P 0.3% 35.5% 2.5% Initialization: 33.9% Other: 3.9% Total CPU: 7.9 seconds ===================================== gnormi= 1.00236861 gnorms= 0.06513835 gnormp= 0.16854187 gnorm= 1.23604884 ecorri= -0.00501024 ecorrs= -0.16371808 ecorrp= -0.70844123 ecorr= -0.94798420 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9376711 22222/222\222/022\ 0.1749045 222222222222200220 -0.1549118 222220222022220222 -0.1495705 2222/0222\2222/22\ 0.1003835 2222//2222222\\220 0.0911853 2222/\2222222/\220 0.0854932 222222222022220220 -0.0552089 222202222222220220 -0.0503186 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 0.00236861 -0.00501024 0.93715473 Singles 0.06513835 -0.16371808 -0.35387036 Pairs 0.16854187 -0.70844121 -1.53126858 Total 1.23604884 -0.87716953 -0.94798420 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.84901126 Nuclear energy 209.08204438 Kinetic energy 263.11402430 One electron energy -768.85045827 Two electron energy 295.97141842 Virial quotient -1.00259572 Correlation energy -0.94798420 !RSPT2 STATE 1.1 Energy -263.796995468151 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> -263.629918189002 Correlation energy -0.96523909 !RSPT3 STATE 1.1 Energy -263.814250350735 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1616.38 500 700 610 900 950 970 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 * 100.08 50.95 5.07 43.93 0.00 REAL TIME * 264.91 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: 3 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 32 conf 48 CSFs N elec internal: 8407 conf 26691 CSFs N-1 el internal: 9906 conf 63162 CSFs N-2 el internal: 3833 conf 40673 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 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: 6 ( 0 2 0 1 0 2 0 1 ) Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 ) 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 -262.67911204 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.51D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 63162 Number of internal configurations: 5808 Number of singly external configurations: 2053108 Number of doubly external configurations: 2426130 Total number of contracted configurations: 4485046 Total number of uncontracted configurations: 318124897 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.97D-02 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97427033 Zeroth-order valence energy: -20.96303877 Zeroth-order total energy: -133.85526472 First-order energy: -128.82384732 Diagonal Coupling coefficients finished. Storage: 3329227 words, CPU-Time: 0.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 566378 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 1.07629937 -0.02288981 -262.70200185 -0.02288981 -0.89267684 0.76D-01 0.17D+00 0.90 2 1 1 1.25036970 -0.96703381 -263.64614585 -0.94414400 0.00174421 0.13D-03 0.18D-03 2.44 3 1 1 1.24937560 -0.96745767 -263.64656971 -0.00042386 -0.00050393 0.19D-05 0.44D-06 3.99 4 1 1 1.24948460 -0.96749456 -263.64660660 -0.00003689 0.00001218 0.71D-08 0.12D-07 5.53 5 1 1 1.24948248 -0.96749396 -263.64660601 0.00000060 -0.00000319 0.24D-09 0.42D-10 7.06 6 1 1 1.24948305 -0.96749413 -263.64660617 -0.00000017 0.00000010 0.11D-11 0.22D-11 8.61 Energies without level shift correction: 6 1 1 1.24948305 -0.89264922 -263.57176126 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00443968 0.00217370 Space S -0.16882287 0.07448909 Space P -0.71938666 0.17282027 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.2% S 15.7% 16.8% P 0.2% 52.1% 2.6% Initialization: 2.3% Other: 4.1% Total CPU: 8.6 seconds ===================================== gnormi= 1.00217370 gnorms= 0.07448909 gnormp= 0.17282027 gnorm= 1.24948305 ecorri= -0.00443968 ecorrs= -0.16882287 ecorrp= -0.71938666 ecorr= -0.96749413 Reference coefficients greater than 0.0500000 ============================================= 22222/222/22220220 0.8910015 2222202222222/022/ 0.2932956 22222/222\222//220 0.1709505 2222//2222222\022/ 0.1204300 2222//2222222/022\ -0.1049781 2222/0222/22220222 -0.1021282 22222022202222/22/ 0.1000152 22222/222/222/\220 0.0799592 2222/\2222222/022/ 0.0743762 2222//22202222/22\ -0.0631381 22222/222/22202220 -0.0580061 22222/222/22200222 -0.0535485 2222/2222/22220220 0.0526730 2222/2222\222//220 0.0525514 22220/222/22220222 -0.0523910 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00217370 -0.00443968 0.95787023 Singles 0.07448909 -0.16882286 -0.36595592 Pairs 0.17282027 -0.71938664 -1.55940844 Total 1.24948305 -0.89264918 -0.96749413 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.67911204 Nuclear energy 209.08204438 Kinetic energy 263.45334967 One electron energy -768.76679865 Two electron energy 296.03814810 Virial quotient -1.00073355 Correlation energy -0.96749413 !RSPT2 STATE 1.3 Energy -263.646606173165 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.3|H|1.3> -263.458007756126 Correlation energy -0.97321696 !RSPT3 STATE 1.3 Energy -263.652329001760 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1616.38 500 700 610 900 950 970 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 * 174.21 74.13 50.95 5.07 43.93 0.00 REAL TIME * 340.75 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: 6 Maximum number of spin couplings: 42 Reference space: 42 conf 52 CSFs N elec internal: 8673 conf 17815 CSFs N-1 el internal: 11022 conf 37530 CSFs N-2 el internal: 4782 conf 22746 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 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: 6 ( 0 2 0 1 0 2 0 1 ) Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 ) 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: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.84901126 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.59D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions: 37530 Number of internal configurations: 3896 Number of singly external configurations: 1225338 Number of doubly external configurations: 2426130 Total number of contracted configurations: 3655364 Total number of uncontracted configurations: 177836580 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.97D-02 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97427033 Zeroth-order valence energy: -14.21212774 Zeroth-order total energy: -127.10435369 First-order energy: -135.74465757 Diagonal Coupling coefficients finished. Storage: 3254572 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 485378 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 1.06250381 -0.01875114 -262.86776241 -0.01875114 -0.86935967 0.63D-01 0.17D+00 0.68 2 1 1 1.23173251 -0.94099742 -263.79000869 -0.92224628 0.00124387 0.63D-04 0.13D-03 1.63 3 1 1 1.23133100 -0.94140700 -263.79041826 -0.00040958 -0.00038558 0.70D-06 0.15D-06 2.58 4 1 1 1.23139535 -0.94142832 -263.79043959 -0.00002132 0.00000414 0.12D-08 0.29D-08 3.52 5 1 1 1.23139467 -0.94142810 -263.79043937 0.00000022 -0.00000155 0.26D-10 0.64D-11 4.46 6 1 1 1.23139487 -0.94142816 -263.79043942 -0.00000005 0.00000002 0.81D-13 0.15D-12 5.40 Energies without level shift correction: 6 1 1 1.23139487 -0.87200970 -263.72102096 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00487687 0.00222411 Space S -0.15996888 0.06148516 Space P -0.70716395 0.16768560 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.5% S 18.1% 9.6% P 0.4% 51.9% 4.4% Initialization: 3.9% Other: 5.2% Total CPU: 5.4 seconds ===================================== gnormi= 1.00222411 gnorms= 0.06148516 gnormp= 0.16768560 gnorm= 1.23139487 ecorri= -0.00487687 ecorrs= -0.15996888 ecorrp= -0.70716395 ecorr= -0.94142816 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9376711 22222/222\222/022\ 0.1749045 222222222222200220 -0.1549118 222220222022220222 -0.1495705 2222/0222\2222/22\ 0.1003835 2222//2222222\\220 0.0911853 2222/\2222222/\220 0.0854932 222222222022220220 -0.0552089 222202222222220220 -0.0503186 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 0.00222411 -0.00487687 0.93089793 Singles 0.06148516 -0.15996888 -0.34540718 Pairs 0.16768560 -0.70716393 -1.52691891 Total 1.23139487 -0.87200967 -0.94142816 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.84901126 Nuclear energy 209.08204438 Kinetic energy 263.10412916 One electron energy -768.85193142 Two electron energy 295.97944762 Virial quotient -1.00260851 Correlation energy -0.94142816 !RSPT2 STATE 1.1 Energy -263.790439420860 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> -263.632922166732 Correlation energy -0.96530386 !RSPT3 STATE 1.1 Energy -263.814315123079 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1616.38 500 700 610 900 950 970 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 * 222.60 48.39 74.13 50.95 5.07 43.93 0.00 REAL TIME * 390.38 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: 3 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 32 conf 48 CSFs N elec internal: 8407 conf 26691 CSFs N-1 el internal: 9906 conf 63162 CSFs N-2 el internal: 3833 conf 40673 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 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: 6 ( 0 2 0 1 0 2 0 1 ) Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 ) 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 -262.67911204 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.51D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 63162 Number of internal configurations: 5808 Number of singly external configurations: 2053108 Number of doubly external configurations: 2426130 Total number of contracted configurations: 4485046 Total number of uncontracted configurations: 318124897 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.97D-02 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97427033 Zeroth-order valence energy: -13.82762860 Zeroth-order total energy: -126.71985455 First-order energy: -135.95925749 Diagonal Coupling coefficients finished. Storage: 3329227 words, CPU-Time: 0.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 566378 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 1.06416682 -0.01925005 -262.69836209 -0.01925005 -0.87765546 0.64D-01 0.17D+00 0.91 2 1 1 1.23571479 -0.94791420 -263.62702624 -0.92866415 0.00152841 0.91D-04 0.14D-03 2.44 3 1 1 1.23476896 -0.94824369 -263.62735573 -0.00032949 -0.00042303 0.11D-05 0.29D-06 3.97 4 1 1 1.23486141 -0.94827450 -263.62738654 -0.00003080 0.00000887 0.30D-08 0.63D-08 5.50 5 1 1 1.23485956 -0.94827394 -263.62738598 0.00000056 -0.00000229 0.85D-10 0.18D-10 7.04 6 1 1 1.23485997 -0.94827406 -263.62738610 -0.00000012 0.00000006 0.27D-12 0.65D-12 8.58 Energies without level shift correction: 6 1 1 1.23485997 -0.87781607 -263.55692811 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00418208 0.00190407 Space S -0.15839208 0.06286275 Space P -0.71524191 0.17009315 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.2% S 15.9% 16.9% P 0.2% 52.0% 2.8% Initialization: 2.4% Other: 3.6% Total CPU: 8.6 seconds ===================================== gnormi= 1.00190407 gnorms= 0.06286275 gnormp= 0.17009315 gnorm= 1.23485997 ecorri= -0.00418208 ecorrs= -0.15839208 ecorrp= -0.71524191 ecorr= -0.94827406 Reference coefficients greater than 0.0500000 ============================================= 22222/222/22220220 0.8910015 2222202222222/022/ 0.2932956 22222/222\222//220 0.1709505 2222//2222222\022/ 0.1204300 2222//2222222/022\ -0.1049781 2222/0222/22220222 -0.1021282 22222022202222/22/ 0.1000152 22222/222/222/\220 0.0799592 2222/\2222222/022/ 0.0743762 2222//22202222/22\ -0.0631381 22222/222/22202220 -0.0580061 22222/222/22200222 -0.0535485 2222/2222/22220220 0.0526730 2222/2222\222//220 0.0525514 22220/222/22220222 -0.0523910 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00190407 -0.00418208 0.93923852 Singles 0.06286275 -0.15839207 -0.34221086 Pairs 0.17009315 -0.71524189 -1.54530172 Total 1.23485997 -0.87781604 -0.94827406 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.67911204 Nuclear energy 209.08204438 Kinetic energy 263.47040911 One electron energy -768.82165672 Two electron energy 296.11222625 Virial quotient -1.00059580 Correlation energy -0.94827406 !RSPT2 STATE 1.3 Energy -263.627386098133 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.3|H|1.3> -263.465520180753 Correlation energy -0.97110391 !RSPT3 STATE 1.3 Energy -263.650215954306 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1616.38 500 700 610 900 950 970 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 * 296.59 73.99 48.39 74.13 50.95 5.07 43.93 0.00 REAL TIME * 465.91 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.650215954306 RS3 RS3 RS3 RS3 MULTI -263.65021595 -263.81431512 -263.65232900 -263.81425035 -262.67911204 ********************************************************************************************************************************** Molpro calculation terminated