Working directory : /state/partition1/1195980/molpro.a2I1E4Pohk/ Global scratch directory : /state/partition1/1195980/molpro.a2I1E4Pohk/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195980/molpro.a2I1E4Pohk/ id : irsamc Nodes nprocs compute-13-1.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(10,8)/aug-cc-pVTZ 1Ag,1B2g calculation memory,2000,m file,2,pyrazine_sa2cas8_avtz_b2g.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,5,0,4,0,4,0,3,0 wf,42,1,0 wf,42,6,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,6,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,6,0} 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(10,8)/aug-cc-pVTZ 1Ag,1B2g calculation 64 bit serial version DATE: 21-Jan-22 TIME: 17:58:04 ********************************************************************************************************************************** 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_sa2cas8_avtz_b2g.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) = -262.85091085 -262.63791028 _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 0.01 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: 12.85 SEC, REAL TIME: 15.29 SEC SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.22 SEC, REAL TIME: 5.28 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 * 42.79 42.67 0.01 REAL TIME * 47.98 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: 16 ( 5 0 4 0 4 0 3 0 ) Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 ) Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 176 (396 determinants, 3136 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=6 Number of states: 1 Number of CSFs: 144 (392 determinants, 3136 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: 1219 ( 9 closed/active, 909 closed/virtual, 0 active/active, 301 active/virtual ) Total number of variables: 2007 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 4 4 0 -262.74441056 -262.74441056 0.00000000 0.00000002 0.00000000 0.00000000 0.12E-07 3.66 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.89E-09) Final energy: -262.74441056 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 1.00057 3.1 2.00000 0.00000 1 2 s 0.64922 3 2 s 0.60317 4.1 2.00000 0.00000 1 2 s -0.47027 3 2 s 0.59174 3 1 py 0.37881 3 1 pz 0.48959 7 1 s 0.33817 5.1 2.00000 0.00000 3 1 py -0.40498 3 1 pz 0.66992 7 1 s -0.67102 7 3 s 0.30031 6.1 1.00000 0.00000 1 2 s -0.37171 1 1 pz 0.79064 3 1 pz -0.41245 1.2 1.00000 0.00000 1 1 px 0.50072 3 1 px 0.63595 2.2 1.00000 0.00000 1 1 px 0.83776 3 1 px -0.57186 1.3 2.00000 0.00000 3 1 s 1.00102 2.3 2.00000 0.00000 1 1 py 0.28839 3 2 s 0.90705 7 1 s 0.32715 3.3 2.00000 0.00000 1 1 py -0.59928 3 1 py 0.42418 3 1 pz 0.70343 4.3 2.00000 0.00000 3 4 s 0.31047 3 1 py 0.59492 3 1 pz -0.55091 7 1 s 0.72957 7 3 s -0.42137 1.4 1.00000 0.00000 3 1 px 0.87643 1.5 2.00000 0.00000 1 1 s 0.99929 2.5 2.00000 0.00000 3 1 s 1.00063 3.5 2.00000 0.00000 1 2 s 0.79292 3 2 s 0.44717 7 3 s -0.29040 4.5 2.00000 0.00000 1 2 s -0.25995 3 2 s 0.46206 3 4 s 0.31333 3 1 py 0.51702 7 1 s 0.81933 7 3 s -0.33835 5.5 1.00000 0.00000 1 2 s -0.34815 1 5 s -0.58211 1 1 pz 0.83331 3 2 s 0.32177 3 4 s -0.25392 3 5 s 0.69700 1.6 1.00000 0.00000 1 1 px 0.75796 3 1 px 0.43376 2.6 1.00000 0.00000 1 1 px -0.74767 3 1 px 1.08887 1.7 2.00000 0.00000 3 1 s 1.00036 2.7 2.00000 0.00000 1 1 py 0.50457 1 3 py -0.30124 3 2 s 0.71520 3 5 s 0.28055 3 1 pz -0.36018 7 1 s 0.42159 7 3 s -0.55182 3.7 2.00000 0.00000 1 1 py -0.50689 3 5 s 0.29478 3 1 py 0.68961 7 1 s 0.75291 7 3 s -0.27618 1.8 1.00000 0.00000 3 1 px 1.17349 CI Coefficients of symmetry 1 ============================= 2 20 2 2 20 0 0.93282122 2 22 2 2 00 0 -0.16363842 2 20 0 2 20 2 -0.14588075 2 2a b 2 a0 b 0.09515707 2 2b a 2 b0 a 0.09515707 2 2b a 2 a0 b -0.07970710 2 2a b 2 b0 a -0.07970710 2 ab 2 2 ba 0 -0.07011818 2 ba 2 2 ab 0 -0.07011818 2 b0 a 2 2b a 0.06163376 2 a0 b 2 2a b 0.06163376 2 bb 2 2 aa 0 0.05206836 2 aa 2 2 bb 0 0.05206836 2 20 2 2 ab 0 0.05051219 2 20 2 2 ba 0 -0.05051219 Energy: -262.85091085 CI Coefficients of symmetry 6 ============================= 2 2b 2 a 20 0 -0.59146216 2 2a 2 b 20 0 0.59146216 a 22 2 2 b0 0 -0.27996654 b 22 2 2 a0 0 0.27996654 a 20 2 2 2b 0 -0.10858913 b 20 2 2 2a 0 0.10858913 b 2a b 2 20 a 0.08135062 a 2b a 2 20 b 0.08135062 b 2b a 2 20 a -0.08038000 a 2a b 2 20 b -0.08038000 2 2b 0 a 20 2 0.07951841 2 2a 0 b 20 2 -0.07951841 2 20 b a 2b a -0.05267785 2 20 a b 2a b -0.05267785 a ba 2 2 2b 0 0.05190906 b ab 2 2 2a 0 0.05190906 2 22 b a a0 b 0.05070042 2 22 a b b0 a 0.05070042 Energy: -262.63791027 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.850910853721 Nuclear energy 209.08204438 Kinetic energy 262.60033297 One electron energy -769.29994215 Two electron energy 297.36698692 Virial ratio 2.00095422 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.6 ===================== !MCSCF STATE 1.6 Energy -262.637910274507 Nuclear energy 209.08204438 Kinetic energy 262.76289798 One electron energy -769.18727155 Two electron energy 297.46731690 Virial ratio 1.99952433 !MCSCF STATE 1.6 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 -15.58782 1 1 s 0.99871 2.1 2.00000 -11.26922 3 1 s 1.00057 3.1 2.00000 -1.30366 1 2 s 0.64922 3 2 s 0.60317 4.1 2.00000 -0.89002 1 2 s -0.47027 3 2 s 0.59174 3 1 py 0.37881 3 1 pz 0.48959 7 1 s 0.33817 5.1 2.00000 -0.69061 3 1 py -0.40498 3 1 pz 0.66992 7 1 s -0.67102 7 3 s 0.30031 6.1 1.87961 -0.40477 1 2 s -0.37171 1 1 pz 0.79064 3 1 pz -0.41245 1.2 1.95469 -0.56871 1 1 px 0.53136 3 1 px 0.61436 2.2 0.63301 0.00138 1 1 px 0.81867 3 1 px -0.59499 1.3 2.00000 -11.26926 3 1 s 1.00102 2.3 2.00000 -1.04474 1 1 py 0.28839 3 2 s 0.90705 7 1 s 0.32715 3.3 2.00000 -0.69903 1 1 py -0.59928 3 1 py 0.42418 3 1 pz 0.70343 4.3 2.00000 -0.60212 3 4 s 0.31047 3 1 py 0.59492 3 1 pz -0.55091 7 1 s 0.72957 7 3 s -0.42137 1.4 1.89509 -0.35014 3 1 px 0.87643 1.5 2.00000 -15.58782 1 1 s 0.99929 2.5 2.00000 -11.26800 3 1 s 1.00063 3.5 2.00000 -1.21688 1 2 s 0.79292 3 2 s 0.44717 7 3 s -0.29040 4.5 2.00000 -0.66959 1 2 s -0.25995 3 2 s 0.46206 3 4 s 0.31333 3 1 py 0.51702 7 1 s 0.81933 7 3 s -0.33835 5.5 1.61757 -0.43544 1 2 s -0.34815 1 5 s -0.58211 1 1 pz 0.83331 3 2 s 0.32177 3 4 s -0.25392 3 5 s 0.69700 1.6 1.84279 -0.43220 1 1 px 0.75432 3 1 px 0.43905 2.6 0.06974 0.35738 1 1 px -0.75134 3 1 px 1.08675 1.7 2.00000 -11.26799 3 1 s 1.00036 2.7 2.00000 -0.88544 1 1 py 0.50457 1 3 py -0.30124 3 2 s 0.71520 3 5 s 0.28055 3 1 pz -0.36018 7 1 s 0.42159 7 3 s -0.55182 3.7 2.00000 -0.54522 1 1 py -0.50689 3 5 s 0.29478 3 1 py 0.68961 7 1 s 0.75291 7 3 s -0.27618 1.8 0.10750 0.15444 3 1 px 1.17349 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 ============================= 2 20 2 2 20 0 0.93153521 2 22 2 2 00 0 -0.16363842 2 20 0 2 20 2 -0.14618434 2 2a b 2 a0 b 0.09474412 2 2b a 2 b0 a 0.09474412 2 2a b 2 b0 a -0.07970916 2 2b a 2 a0 b -0.07970916 2 ab 2 2 ba 0 -0.06801590 2 ba 2 2 ab 0 -0.06801590 2 a0 b 2 2a b 0.06173490 2 b0 a 2 2b a 0.06173490 2 aa 2 2 bb 0 0.05206836 2 bb 2 2 aa 0 0.05206836 Energy: -262.85091085 CI Coefficients of symmetry 6 ============================= 2 2b 2 a 20 0 -0.58998053 2 2a 2 b 20 0 0.58998053 a 22 2 2 b0 0 -0.27980131 b 22 2 2 a0 0 0.27980131 a 20 2 2 2b 0 -0.11076649 b 20 2 2 2a 0 0.11076649 b 2a b 2 20 a 0.08190301 a 2b a 2 20 b 0.08190301 b 2b a 2 20 a -0.08040340 a 2a b 2 20 b -0.08040340 2 2b 0 a 20 2 0.07948973 2 2a 0 b 20 2 -0.07948973 2 20 b a 2b a -0.05363860 2 20 a b 2a b -0.05363860 2 22 a b b0 a 0.05065353 2 22 b a a0 b 0.05065353 Energy: -262.63791027 ********************************************************************************************************************************** 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 * 49.57 6.78 42.67 0.01 REAL TIME * 55.30 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: 128 conf 176 CSFs N elec internal: 20454 conf 46746 CSFs N-1 el internal: 30196 conf 117332 CSFs N-2 el internal: 14571 conf 82886 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: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 8 ( 1 2 0 1 1 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 -262.85091085 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.20D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 117332 Number of internal configurations: 6126 Number of singly external configurations: 4625344 Number of doubly external configurations: 2426130 Total number of contracted configurations: 7057600 Total number of uncontracted configurations: 639155236 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.92D-01 FXMAX= 0.81D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97368371 Zeroth-order valence energy: -21.56667746 Zeroth-order total energy: -134.45831679 First-order energy: -128.39259406 Diagonal Coupling coefficients finished. Storage: 7417671 words, CPU-Time: 0.18 seconds. Energy denominators for pairs finished in 0 passes. Storage: 679159 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 1.06610515 -0.01983155 -262.87074240 -0.01983155 -0.87273540 0.66D-01 0.17D+00 4.00 2 1 1 1.23513499 -0.94422872 -263.79513958 -0.92439718 0.00100168 0.15D-03 0.15D-03 7.08 3 1 1 1.23483889 -0.94488110 -263.79579196 -0.00065238 -0.00059557 0.19D-05 0.28D-06 10.16 4 1 1 1.23490881 -0.94490649 -263.79581735 -0.00002539 0.00000589 0.18D-07 0.61D-08 13.24 5 1 1 1.23490855 -0.94490646 -263.79581731 0.00000003 -0.00000371 0.35D-09 0.42D-10 16.32 Energies without level shift correction: 5 1 1 1.23490855 -0.87443389 -263.72534475 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00410924 0.00184581 Space S -0.16444026 0.06536368 Space P -0.70588440 0.16769905 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.7% S 14.9% 9.5% P 0.3% 48.9% 1.2% Initialization: 17.7% Other: 2.8% Total CPU: 16.3 seconds ===================================== gnormi= 1.00184581 gnorms= 0.06536368 gnormp= 0.16769905 gnorm= 1.23490855 ecorri= -0.00410924 ecorrs= -0.16444026 ecorrp= -0.70588440 ecorr= -0.94490646 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9315352 22222/222\222/022\ 0.1744534 222222222222200220 -0.1636382 222220222022220222 -0.1461848 2222/0222\2222/22\ 0.1040226 2222//2222222\\220 0.0901852 2222/\2222222/\220 0.0839635 2222202222222/\220 0.0692873 2222/\222222220220 -0.0591395 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 0.00184581 -0.00410923 0.93602571 Singles 0.06536368 -0.16444032 -0.35538579 Pairs 0.16769905 -0.70588441 -1.52554638 Total 1.23490855 -0.87443396 -0.94490646 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85091085 Nuclear energy 209.08204438 Kinetic energy 263.15036255 One electron energy -768.86198366 Two electron energy 295.98412198 Virial quotient -1.00245280 Correlation energy -0.94490646 !RSPT2 STATE 1.1 Energy -263.795817311076 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> -263.630513781634 Correlation energy -0.96273867 !RSPT3 STATE 1.1 Energy -263.813649521635 ********************************************************************************************************************************** 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 * 209.61 160.04 6.78 42.67 0.01 REAL TIME * 217.41 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: 6 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 96 conf 144 CSFs N elec internal: 20399 conf 46691 CSFs N-1 el internal: 27316 conf 115302 CSFs N-2 el internal: 11528 conf 82693 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: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 8 ( 1 2 0 1 1 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.63791027 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.68D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 115302 Number of internal configurations: 5694 Number of singly external configurations: 4517556 Number of doubly external configurations: 2426130 Total number of contracted configurations: 6949380 Total number of uncontracted configurations: 638358667 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.84D-01 FXMAX= 0.81D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97368371 Zeroth-order valence energy: -20.76203503 Zeroth-order total energy: -133.65367436 First-order energy: -128.98423591 Diagonal Coupling coefficients finished. Storage: 7052845 words, CPU-Time: 0.17 seconds. Energy denominators for pairs finished in 0 passes. Storage: 660951 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 1.07874645 -0.02362393 -262.66153421 -0.02362393 -0.88710297 0.79D-01 0.17D+00 1.48 2 1 1 1.25147164 -0.96335415 -263.60126443 -0.93973022 0.00152326 0.24D-03 0.15D-03 4.49 3 1 1 1.25136324 -0.96413366 -263.60204393 -0.00077951 -0.00067046 0.49D-05 0.34D-06 7.50 4 1 1 1.25141828 -0.96415674 -263.60206702 -0.00002308 0.00001750 0.11D-06 0.96D-08 10.51 5 1 1 1.25142542 -0.96415901 -263.60206928 -0.00000226 -0.00000623 0.69D-08 0.11D-09 13.52 6 1 1 1.25142520 -0.96415894 -263.60206921 0.00000007 0.00000039 0.30D-09 0.65D-11 16.52 Energies without level shift correction: 6 1 1 1.25142520 -0.88873138 -263.52664165 Energy contributions for state 1.6: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00435030 0.00257748 Space S -0.17442286 0.07736640 Space P -0.70995821 0.17148132 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.5% S 17.1% 11.9% P 0.3% 58.9% 1.6% Initialization: 2.4% Other: 3.3% Total CPU: 16.5 seconds ===================================== gnormi= 1.00257748 gnorms= 0.07736640 gnormp= 0.17148132 gnorm= 1.25142520 ecorri= -0.00435030 ecorrs= -0.17442286 ecorrp= -0.70995821 ecorr= -0.96415894 Reference coefficients greater than 0.0500000 ============================================= 22222/222222\20220 0.8343584 222/222222222\0220 -0.3956989 222/2022222222\220 -0.1566475 222/2/222\2222022\ -0.1392628 22222/222022\20222 -0.1124156 222220222/22\2/22\ -0.0999617 222/\/22222222\220 0.0898197 2222//222\22\2/22\ -0.0896235 222/2\222/2222022\ 0.0834023 222222222/22\/022\ -0.0830143 22222/222222\/\220 -0.0683466 2222/2222222\/\220 -0.0662677 2222/2222222\20220 0.0594926 222/222220222\0222 0.0577086 2222/0222222\20222 -0.0546977 22222/222022\22220 -0.0503581 RESULTS FOR STATE 1.6 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00257748 -0.00435030 0.95471977 Singles 0.07736640 -0.17442276 -0.37845252 Pairs 0.17148132 -0.70995819 -1.54042619 Total 1.25142520 -0.88873125 -0.96415894 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.63791027 Nuclear energy 209.08204438 Kinetic energy 263.33394837 One electron energy -768.68058952 Two electron energy 295.99647593 Virial quotient -1.00101818 Correlation energy -0.96415894 !RSPT2 STATE 1.6 Energy -263.602069210913 Properties without orbital relaxation: !RSPT2 STATE 1.6 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.6|H|1.6> -263.410083645670 Correlation energy -0.96631719 !RSPT3 STATE 1.6 Energy -263.604227460838 ********************************************************************************************************************************** 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 * 367.75 158.14 160.04 6.78 42.67 0.01 REAL TIME * 377.60 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: 128 conf 176 CSFs N elec internal: 20454 conf 46746 CSFs N-1 el internal: 30196 conf 117332 CSFs N-2 el internal: 14571 conf 82886 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: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 8 ( 1 2 0 1 1 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 -262.85091085 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.20D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 117332 Number of internal configurations: 6126 Number of singly external configurations: 4625344 Number of doubly external configurations: 2426130 Total number of contracted configurations: 7057600 Total number of uncontracted configurations: 639155236 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.92D-01 FXMAX= 0.81D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97368371 Zeroth-order valence energy: -14.19317697 Zeroth-order total energy: -127.08481630 First-order energy: -135.76609455 Diagonal Coupling coefficients finished. Storage: 7417671 words, CPU-Time: 0.18 seconds. Energy denominators for pairs finished in 0 passes. Storage: 679159 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 1.06203149 -0.01860945 -262.86952030 -0.01860945 -0.86716256 0.62D-01 0.17D+00 1.55 2 1 1 1.23021365 -0.93731581 -263.78822666 -0.91870636 0.00088311 0.12D-03 0.14D-03 4.63 3 1 1 1.22991651 -0.93791104 -263.78882190 -0.00059524 -0.00054883 0.15D-05 0.24D-06 7.70 4 1 1 1.22998125 -0.93793419 -263.78884505 -0.00002315 0.00000402 0.96D-08 0.47D-08 10.78 5 1 1 1.22998096 -0.93793414 -263.78884499 0.00000005 -0.00000314 0.15D-09 0.27D-10 13.87 Energies without level shift correction: 5 1 1 1.22998096 -0.86893985 -263.71985070 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00400236 0.00173868 Space S -0.16043134 0.06147695 Space P -0.70450615 0.16676534 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.5% S 17.4% 11.1% P 0.4% 57.7% 1.4% Initialization: 3.1% Other: 3.4% Total CPU: 13.9 seconds ===================================== gnormi= 1.00173868 gnorms= 0.06147695 gnormp= 0.16676534 gnorm= 1.22998096 ecorri= -0.00400236 ecorrs= -0.16043134 ecorrp= -0.70450615 ecorr= -0.93793414 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9315352 22222/222\222/022\ 0.1744534 222222222222200220 -0.1636382 222220222022220222 -0.1461848 2222/0222\2222/22\ 0.1040226 2222//2222222\\220 0.0901852 2222/\2222222/\220 0.0839635 2222202222222/\220 0.0692873 2222/\222222220220 -0.0591395 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 0.00173868 -0.00400235 0.92929387 Singles 0.06147695 -0.16043136 -0.34633937 Pairs 0.16676534 -0.70450616 -1.52088864 Total 1.22998096 -0.86893987 -0.93793414 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85091085 Nuclear energy 209.08204438 Kinetic energy 263.15118833 One electron energy -768.86825699 Two electron energy 295.99736762 Virial quotient -1.00242316 Correlation energy -0.93793414 !RSPT2 STATE 1.1 Energy -263.788844991873 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> -263.633517149347 Correlation energy -0.96259111 !RSPT3 STATE 1.1 Energy -263.813501962659 ********************************************************************************************************************************** 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 * 525.32 157.57 158.14 160.04 6.78 42.67 0.01 REAL TIME * 537.01 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: 6 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 96 conf 144 CSFs N elec internal: 20399 conf 46691 CSFs N-1 el internal: 27316 conf 115302 CSFs N-2 el internal: 11528 conf 82693 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: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 8 ( 1 2 0 1 1 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.63791027 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.68D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 115302 Number of internal configurations: 5694 Number of singly external configurations: 4517556 Number of doubly external configurations: 2426130 Total number of contracted configurations: 6949380 Total number of uncontracted configurations: 638358667 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.84D-01 FXMAX= 0.81D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97368371 Zeroth-order valence energy: -13.68650979 Zeroth-order total energy: -126.57814913 First-order energy: -136.05976115 Diagonal Coupling coefficients finished. Storage: 7052845 words, CPU-Time: 0.17 seconds. Energy denominators for pairs finished in 0 passes. Storage: 660951 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 1.06553636 -0.01966091 -262.65757118 -0.01966091 -0.87032803 0.66D-01 0.17D+00 1.48 2 1 1 1.23487791 -0.94163176 -263.57954204 -0.92197085 0.00120838 0.14D-03 0.12D-03 4.50 3 1 1 1.23454369 -0.94219672 -263.58010699 -0.00056496 -0.00053821 0.19D-05 0.23D-06 7.53 4 1 1 1.23460219 -0.94221826 -263.58012853 -0.00002154 0.00000937 0.18D-07 0.50D-08 10.55 5 1 1 1.23460354 -0.94221870 -263.58012898 -0.00000045 -0.00000353 0.44D-09 0.31D-10 13.55 6 1 1 1.23460376 -0.94221877 -263.58012904 -0.00000006 0.00000011 0.11D-10 0.73D-12 16.55 Energies without level shift correction: 6 1 1 1.23460376 -0.87183764 -263.50974791 Energy contributions for state 1.6: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00391434 0.00196801 Space S -0.16340792 0.06462321 Space P -0.70451538 0.16801255 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.5% S 17.2% 11.8% P 0.3% 58.9% 1.5% Initialization: 2.4% Other: 3.4% Total CPU: 16.5 seconds ===================================== gnormi= 1.00196801 gnorms= 0.06462321 gnormp= 0.16801255 gnorm= 1.23460376 ecorri= -0.00391434 ecorrs= -0.16340792 ecorrp= -0.70451538 ecorr= -0.94221877 Reference coefficients greater than 0.0500000 ============================================= 22222/222222\20220 0.8343584 222/222222222\0220 -0.3956989 222/2022222222\220 -0.1566475 222/2/222\2222022\ -0.1392628 22222/222022\20222 -0.1124156 222220222/22\2/22\ -0.0999617 222/\/22222222\220 0.0898197 2222//222\22\2/22\ -0.0896235 222/2\222/2222022\ 0.0834023 222222222/22\/022\ -0.0830143 22222/222222\/\220 -0.0683466 2222/2222222\/\220 -0.0662677 2222/2222222\20220 0.0594926 222/222220222\0222 0.0577086 2222/0222222\20222 -0.0546977 22222/222022\22220 -0.0503581 RESULTS FOR STATE 1.6 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00196801 -0.00391434 0.93375806 Singles 0.06462321 -0.16340790 -0.35319879 Pairs 0.16801255 -0.70451536 -1.52277804 Total 1.23460376 -0.87183760 -0.94221877 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.63791027 Nuclear energy 209.08204438 Kinetic energy 263.32977289 One electron energy -768.71423529 Two electron energy 296.05206187 Virial quotient -1.00095073 Correlation energy -0.94221877 !RSPT2 STATE 1.6 Energy -263.580129043400 Properties without orbital relaxation: !RSPT2 STATE 1.6 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.6|H|1.6> -263.419447769698 Correlation energy -0.96488912 !RSPT3 STATE 1.6 Energy -263.602799393219 ********************************************************************************************************************************** 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 * 683.35 158.02 157.57 158.14 160.04 6.78 42.67 0.01 REAL TIME * 697.04 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.602799393219 RS3 RS3 RS3 RS3 MULTI -263.60279939 -263.81350196 -263.60422746 -263.81364952 -262.63791027 ********************************************************************************************************************************** Molpro calculation terminated