Working directory : /state/partition1/1195112/molpro.ZBc0dhdL7q/ Global scratch directory : /state/partition1/1195112/molpro.ZBc0dhdL7q/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195112/molpro.ZBc0dhdL7q/ 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= 0.01 sec ***,pyrrole, CASPT3(6,6)/aug-cc-pVTZ 1A1,1B1 calculation memory,2000,m file,2,pyrr_sa2cas6_avtz_b1.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 2.11924634 0.62676569 C 0.00000000 -2.11924634 0.62676569 C 0.00000000 1.34568862 -1.85506908 C 0.00000000 -1.34568862 -1.85506908 N 0.00000000 0.00000000 2.10934391 H 0.00000000 0.00000000 4.00257355 H 0.00000000 3.97648410 1.44830201 H 0.00000000 -3.97648410 1.44830201 H 0.00000000 2.56726559 -3.47837232 H 0.00000000 -2.56726559 -3.47837232} BASIS=AVTZ INT {MULTI occ,9,3,7,2 closed,9,0,6,0 wf,36,1,0 wf,36,2,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,36,1,0} {RS3,shift=0.3 wf,36,2,0} {RS3,shift=0.3,ipea=0.25 wf,36,1,0} {RS3,shift=0.3,ipea=0.25 wf,36,2,0} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * pyrrole, CASPT3(6,6)/aug-cc-pVTZ 1A1,1B1 calculation 64 bit serial version DATE: 12-Jan-22 TIME: 23:53:33 ********************************************************************************************************************************** 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 pyrr_sa2cas6_avtz_b1.wfu assigned. Implementation=df Size= 20.24 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 = 36.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = 0.76314569 -0.86801886 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.77875663 _HOMO = 1.40000000 _EHOMO = -0.29290281 _LUMO = 10.10000000 _ELUMO = 0.17903199 _ENERGY(1:2) = -208.92680616 -208.73515594 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 161.27557595 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 15-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PYRROLE/molpro.xml _PGROUP = C2v _TIME = 16:43:33 _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) = 1.54133324 1.54133324 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -0.03180038 -0.03180038 _TRDMX = 0.35931258 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.24 500 610 700 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 * 0.18 SEC DISK USED * 31.72 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 2.119246340 0.626765690 2 C 6.00 0.000000000 -2.119246340 0.626765690 3 C 6.00 0.000000000 1.345688620 -1.855069080 4 C 6.00 0.000000000 -1.345688620 -1.855069080 5 N 7.00 0.000000000 0.000000000 2.109343910 6 H 1.00 0.000000000 0.000000000 4.002573550 7 H 1.00 0.000000000 3.976484100 1.448302010 8 H 1.00 0.000000000 -3.976484100 1.448302010 9 H 1.00 0.000000000 2.567265590 -3.478372320 10 H 1.00 0.000000000 -2.567265590 -3.478372320 Bond lengths in Bohr (Angstrom) 1-3 2.599595232 1-5 2.586357135 1-7 2.030825946 2-4 2.599595232 2-5 2.586357135 ( 1.375646555) ( 1.368641255) ( 1.074666810) ( 1.375646555) ( 1.368641255) 2- 8 2.030825946 3- 4 2.691377240 3- 9 2.031591421 4-10 2.031591421 5- 6 1.893229640 ( 1.074666810) ( 1.424215501) ( 1.075071882) ( 1.075071882) ( 1.001853981) Bond angles 1-3-4 107.31162150 1-3-9 125.72598728 1-5-2 110.04841705 1-5-6 124.97579147 2- 4- 3 107.31162150 2- 4-10 125.72598728 2- 5- 6 124.97579147 3- 1- 5 107.66416997 3- 1- 7 131.17349374 3- 4-10 126.96239122 4- 2- 5 107.66416997 4- 2- 8 131.17349374 4-3-9 126.96239122 5-1-7 121.16233629 5-2-8 121.16233629 NUCLEAR CHARGE: 36 NUMBER OF PRIMITIVE AOS: 470 NUMBER OF SYMMETRY AOS: 415 NUMBER OF CONTRACTIONS: 345 ( 122A1 + 62B1 + 108B2 + 53A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 5 ( 3A1 + 0B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 25 ( 11A1 + 3B1 + 9B2 + 2A2 ) NUCLEAR REPULSION ENERGY 161.27557595 Eigenvalues of metric 1 0.131E-04 0.207E-04 0.378E-04 0.505E-04 0.645E-04 0.851E-04 0.123E-03 0.295E-03 2 0.943E-03 0.273E-02 0.280E-02 0.402E-02 0.529E-02 0.691E-02 0.910E-02 0.109E-01 3 0.361E-05 0.510E-05 0.813E-05 0.121E-04 0.210E-04 0.432E-04 0.778E-04 0.106E-03 4 0.236E-03 0.188E-02 0.213E-02 0.254E-02 0.320E-02 0.366E-02 0.473E-02 0.754E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2605.711 MB (compressed) written to integral file ( 60.8%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 455095713. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999644 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 536132112. AND WROTE 449114045. INTEGRALS IN 1295 RECORDS. CPU TIME: 8.64 SEC, REAL TIME: 11.53 SEC SORT2 READ 449114045. AND WROTE 455095713. INTEGRALS IN 9940 RECORDS. CPU TIME: 4.98 SEC, REAL TIME: 6.55 SEC FILE SIZES: FILE 1: 2638.5 MBYTE, FILE 4: 5431.7 MBYTE, TOTAL: 8070.1 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2236.16 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 37.29 37.17 0.01 REAL TIME * 44.07 SEC DISK USED * 7.54 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: 15 ( 9 0 6 0 ) Number of active orbitals: 6 ( 0 3 1 2 ) Number of external orbitals: 324 ( 113 59 101 51 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 56 (104 determinants, 400 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=2 Number of states: 1 Number of CSFs: 36 (96 determinants, 400 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: 2009 ( 6 closed/active, 1623 closed/virtual, 0 active/active, 380 active/virtual ) Total number of variables: 2209 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 8 8 0 -208.83098105 -208.83098105 0.00000000 0.00000023 0.00000000 0.00000000 0.13E-05 4.95 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.15E-10) Final energy: -208.83098105 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99935 2.1 2.00000 0.00000 1 1 s 1.00056 3.1 2.00000 0.00000 3 1 s 1.00071 4.1 2.00000 0.00000 1 2 s 0.48439 3 2 s 0.25169 3 4 s -0.42023 5 2 s 0.69765 5.1 2.00000 0.00000 1 1 pz -0.29667 3 2 s 0.72629 5 2 s -0.41772 6 1 s -0.29532 6.1 2.00000 0.00000 1 2 s 0.42296 3 2 s -0.40979 3 1 pz 0.32745 5 1 pz -0.47127 6 1 s -0.52298 9 1 s -0.34453 7.1 2.00000 0.00000 1 2 s 0.39438 1 1 py 0.53368 3 1 py 0.30276 5 1 pz 0.28123 7 1 s 0.63472 7 3 s -0.29438 8.1 2.00000 0.00000 1 1 pz -0.45571 3 1 pz 0.58714 5 1 pz 0.43440 6 1 s 0.42489 9 1 s -0.52726 9.1 2.00000 0.00000 1 1 pz -0.38554 3 1 py 0.80861 7 1 s -0.40969 9 1 s 0.39367 1.2 1.00000 0.00000 1 1 px 0.45617 5 1 px 0.69068 2.2 1.00000 0.00000 3 1 px 0.74705 5 1 px -0.38406 3.2 1.00000 0.00000 1 1 px 0.91410 3 1 px -0.47846 5 1 px -0.66155 1.3 2.00000 0.00000 1 1 s 1.00085 2.3 2.00000 0.00000 3 1 s 1.00031 3.3 2.00000 0.00000 1 2 s 0.79027 3 2 s 0.40174 5 1 py 0.30461 7 1 s 0.30977 7 3 s -0.26403 4.3 2.00000 0.00000 1 4 s 0.39889 1 1 pz 0.49093 3 2 s -0.57557 3 1 py -0.26257 5 1 py 0.40292 9 1 s -0.43820 9 3 s 0.31898 5.3 2.00000 0.00000 1 4 s 0.26709 1 1 py 0.69306 5 1 py -0.46527 7 1 s 0.70533 7 3 s -0.45577 6.3 2.00000 0.00000 1 1 pz -0.50409 3 4 s -0.31458 3 5 s -0.33941 3 1 pz 0.65086 9 1 s -0.67902 9 3 s 0.37997 7.3 1.00000 0.00000 1 4 s 0.63550 1 5 s 1.27314 1 3 py -0.78484 1 3 pz -0.25731 1 4 py -1.71727 1 4 pz -1.12880 3 3 py -0.66423 3 3 pz -0.38520 3 4 py -0.94073 3 3 d1- 0.43169 5 4 py 0.52632 7 4 s 3.45404 9 3 s 1.00840 9 4 s 0.80805 1.4 1.00000 0.00000 1 1 px 0.77322 3 1 px 0.43929 2.4 1.00000 0.00000 1 1 px -0.62949 3 1 px 1.06785 CI Coefficients of symmetry 1 ============================= 220 0 20 0.96631198 222 0 00 -0.12585966 200 0 22 -0.09315516 2ab 0 ba -0.07860547 2ba 0 ab -0.07860547 220 0 02 -0.07160670 022 0 20 -0.05740572 202 0 20 -0.05470232 2ba 0 ba 0.05150007 2ab 0 ab 0.05150007 Energy: -208.92680618 CI Coefficients of symmetry 2 ============================= 220 b a0 0.67856240 220 a b0 -0.67856240 200 a 2b -0.08983903 200 b 2a 0.08983903 a2a b b0 0.07806872 b2b a a0 0.07806872 200 a b2 0.07653849 200 b a2 -0.07653849 022 b a0 -0.05521308 022 a b0 0.05521308 Energy: -208.73515593 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -208.926806175202 Nuclear energy 161.27557595 Kinetic energy 209.22384608 One electron energy -602.60976667 Two electron energy 232.40738455 Virial ratio 1.99858028 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.76314508 Dipole moment /Debye 0.00000000 0.00000000 1.93959427 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -208.735155927067 Nuclear energy 161.27557595 Kinetic energy 208.09745614 One electron energy -595.21574939 Two electron energy 225.20501751 Virial ratio 2.00306443 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.86801784 Dipole moment /Debye 0.00000000 0.00000000 -2.20613678 State-averaged charge density matrix saved on record 2141.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMZ|1.1> 0.763145080917 au = 1.939594274757 Debye !MCSCF expec <1.2|DMZ|1.2> -0.868017838428 au = -2.206136777792 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMX|1.2> 0.359312497350 au = 0.913221457016 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.66729 5 1 s 0.99935 2.1 2.00000 -11.31790 1 1 s 1.00056 3.1 2.00000 -11.26582 3 1 s 1.00071 4.1 2.00000 -1.35662 1 2 s 0.48439 3 2 s 0.25169 3 4 s -0.42023 5 2 s 0.69765 5.1 2.00000 -1.10212 1 1 pz -0.29667 3 2 s 0.72629 5 2 s -0.41772 6 1 s -0.29532 6.1 2.00000 -0.84961 1 2 s 0.42296 3 2 s -0.40979 3 1 pz 0.32745 5 1 pz -0.47127 6 1 s -0.52298 9 1 s -0.34453 7.1 2.00000 -0.79468 1 2 s 0.39438 1 1 py 0.53368 3 1 py 0.30276 5 1 pz 0.28123 7 1 s 0.63472 7 3 s -0.29438 8.1 2.00000 -0.65071 1 1 pz -0.45571 3 1 pz 0.58714 5 1 pz 0.43440 6 1 s 0.42489 9 1 s -0.52726 9.1 2.00000 -0.58460 1 1 pz -0.38554 3 1 py 0.80861 7 1 s -0.40969 9 1 s 0.39367 1.2 1.96979 -0.61510 1 1 px 0.46883 3 1 px 0.29813 5 1 px 0.61392 2.2 1.93743 -0.39295 3 1 px 0.69988 5 1 px -0.51358 3.2 0.06556 0.18054 1 1 px 0.91891 3 1 px -0.48189 5 1 px -0.64924 1.3 2.00000 -11.31794 1 1 s 1.00085 2.3 2.00000 -11.26476 3 1 s 1.00031 3.3 2.00000 -1.03861 1 2 s 0.79027 3 2 s 0.40174 5 1 py 0.30461 7 1 s 0.30977 7 3 s -0.26403 4.3 2.00000 -0.82721 1 4 s 0.39889 1 1 pz 0.49093 3 2 s -0.57557 3 1 py -0.26257 5 1 py 0.40292 9 1 s -0.43820 9 3 s 0.31898 5.3 2.00000 -0.64100 1 4 s 0.26709 1 1 py 0.69306 5 1 py -0.46527 7 1 s 0.70533 7 3 s -0.45577 6.3 2.00000 -0.60611 1 1 pz -0.50409 3 4 s -0.31458 3 5 s -0.33941 3 1 pz 0.65086 9 1 s -0.67902 9 3 s 0.37997 7.3 0.50000 0.01559 1 4 s 0.63550 1 5 s 1.27314 1 3 py -0.78484 1 3 pz -0.25731 1 4 py -1.71727 1 4 pz -1.12880 3 3 py -0.66423 3 3 pz -0.38520 3 4 py -0.94073 3 3 d1- 0.43169 5 4 py 0.52632 7 4 s 3.45404 9 3 s 1.00840 9 4 s 0.80805 1.4 1.46817 -0.28325 1 1 px 0.76536 3 1 px 0.45248 2.4 0.05905 0.24528 1 1 px -0.63902 3 1 px 1.06233 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 ============================= 220 0 20 0.96732895 222 0 00 -0.12585966 200 0 22 -0.08328284 220 0 02 -0.07216537 2ab 0 ba -0.07187196 2ba 0 ab -0.07187196 202 0 20 -0.06340892 2ab 0 ab 0.05297708 2ba 0 ba 0.05297708 Energy: -208.92680618 CI Coefficients of symmetry 2 ============================= 220 a b0 -0.67726139 220 b a0 0.67726139 200 b 2a 0.08718320 200 a 2b -0.08718320 b2b a a0 0.07702448 a2a b b0 0.07702448 200 a b2 0.06762511 200 b a2 -0.06762511 a2b a b0 -0.05299045 b2a b a0 -0.05299045 202 a b0 0.05169945 202 b a0 -0.05169945 220 a 0b 0.05153992 220 b 0a -0.05153992 Energy: -208.73515593 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2318.18 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 46.13 8.84 37.17 0.01 REAL TIME * 53.72 SEC DISK USED * 7.54 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: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 50 conf 56 CSFs N elec internal: 6351 conf 12775 CSFs N-1 el internal: 7366 conf 22860 CSFs N-2 el internal: 3900 conf 16030 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 3 1 2 ) Number of external orbitals: 324 ( 113 59 101 51 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 3.53 sec, npass= 1 Memory used: 4.56 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -208.92680618 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.51D-03 Number of N-2 electron functions: 256 Number of N-1 electron functions: 22860 Number of internal configurations: 3592 Number of singly external configurations: 1671346 Number of doubly external configurations: 3410696 Total number of contracted configurations: 5085634 Total number of uncontracted configurations: 226157910 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.20D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70917099 Zeroth-order valence energy: -17.13927573 Zeroth-order total energy: -107.57287077 First-order energy: -101.35393540 Diagonal Coupling coefficients finished. Storage: 2216770 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 420343 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 1.05811542 -0.01743463 -208.94424080 -0.01743463 -0.77310063 0.58D-01 0.16D+00 5.53 2 1 1 1.21480999 -0.81509935 -209.74190552 -0.79766472 0.00487279 0.57D-03 0.56D-03 7.55 3 1 1 1.20458313 -0.81416093 -209.74096710 0.00093842 -0.00110101 0.97D-05 0.58D-05 9.57 4 1 1 1.20528834 -0.81439667 -209.74120285 -0.00023574 0.00010220 0.19D-06 0.11D-06 11.59 5 1 1 1.20522902 -0.81437925 -209.74118542 0.00001742 -0.00001407 0.39D-08 0.21D-08 13.60 6 1 1 1.20523682 -0.81438161 -209.74118778 -0.00000236 0.00000166 0.86D-10 0.46D-10 15.63 7 1 1 1.20523585 -0.81438131 -209.74118749 0.00000029 -0.00000023 0.20D-11 0.10D-11 17.65 8 1 1 1.20523599 -0.81438136 -209.74118753 -0.00000004 0.00000003 0.46D-13 0.24D-13 19.67 Energies without level shift correction: 8 1 1 1.20523599 -0.75281056 -209.67961673 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00237605 0.00112759 Space S -0.12824268 0.05239877 Space P -0.62219182 0.15170963 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.5% S 6.9% 3.7% P 0.2% 56.7% 3.3% Initialization: 25.9% Other: 1.9% Total CPU: 19.7 seconds ===================================== gnormi= 1.00112759 gnorms= 0.05239877 gnormp= 0.15170963 gnorm= 1.20523599 ecorri= -0.00237605 ecorrs= -0.12824268 ecorrp= -0.62219182 ecorr= -0.81438136 Reference coefficients greater than 0.0500000 ============================================= 2222222202222020 0.9673290 2222222222222000 -0.1258596 2222222/\22220/\ 0.1248490 2222222002222022 -0.0832827 222222/2/22220\\ 0.0790137 2222222202222002 -0.0721653 2222222022222020 -0.0634090 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 0.00112759 -0.00237605 0.80924058 Singles 0.05239877 -0.12824268 -0.27746276 Pairs 0.15170963 -0.62219182 -1.34615917 Total 1.20523599 -0.75281056 -0.81438136 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.92680618 Nuclear energy 161.27557595 Kinetic energy 209.36781608 One electron energy -601.35856652 Two electron energy 230.34180304 Virial quotient -1.00178333 Correlation energy -0.81438136 !RSPT2 STATE 1.1 Energy -209.741187531234 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.75367367 Dipole moment /Debye 0.00000000 0.00000000 1.91552194 !RSPT expec <1.1|H|1.1> -209.617799177919 Correlation energy -0.83280962 !RSPT3 STATE 1.1 Energy -209.759615794375 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2318.18 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 103.70 57.57 8.84 37.17 0.01 REAL TIME * 113.20 SEC DISK USED * 7.54 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 2 Singlet Number of electrons: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 24 conf 36 CSFs N elec internal: 5471 conf 11445 CSFs N-1 el internal: 5256 conf 19620 CSFs N-2 el internal: 2074 conf 14504 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 3 1 2 ) Number of external orbitals: 324 ( 113 59 101 51 ) 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 -208.73515593 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.94D-03 Number of N-2 electron functions: 255 Number of N-1 electron functions: 19620 Number of internal configurations: 2836 Number of singly external configurations: 1390102 Number of doubly external configurations: 3396008 Total number of contracted configurations: 4788946 Total number of uncontracted configurations: 204401214 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.20D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70917099 Zeroth-order valence energy: -21.38053719 Zeroth-order total energy: -111.81413224 First-order energy: -96.92102369 Diagonal Coupling coefficients finished. Storage: 1813157 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 401996 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 1.05795539 -0.01738662 -208.75254254 -0.01738662 -0.70690590 0.58D-01 0.14D+00 0.56 2 1 1 1.19656454 -0.78004851 -209.51520444 -0.76266190 -0.00109462 0.14D-03 0.21D-03 2.23 3 1 1 1.20265031 -0.78278099 -209.51793692 -0.00273248 -0.00035827 0.17D-05 0.83D-06 3.91 4 1 1 1.20300258 -0.78289150 -209.51804743 -0.00011051 -0.00001606 0.21D-07 0.20D-07 5.59 5 1 1 1.20302282 -0.78289764 -209.51805357 -0.00000614 -0.00000261 0.98D-09 0.34D-09 7.27 6 1 1 1.20302490 -0.78289826 -209.51805419 -0.00000062 -0.00000023 0.21D-10 0.17D-10 8.95 7 1 1 1.20302518 -0.78289835 -209.51805427 -0.00000008 -0.00000004 0.11D-11 0.44D-12 10.63 Energies without level shift correction: 7 1 1 1.20302518 -0.72199079 -209.45714672 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00383455 0.00188261 Space S -0.13416470 0.05843011 Space P -0.58399154 0.14271246 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.4% S 8.6% 5.3% P 0.3% 73.7% 5.1% Initialization: 1.7% Other: 3.0% Total CPU: 10.6 seconds ===================================== gnormi= 1.00188261 gnorms= 0.05843011 gnormp= 0.14271246 gnorm= 1.20302518 ecorri= -0.00383455 ecorrs= -0.13416470 ecorrp= -0.58399154 ecorr= -0.78289835 Reference coefficients greater than 0.0500000 ============================================= 2222222202222/\0 0.9577922 222222/2/2222\\0 -0.1334103 2222222002222/2\ 0.1232957 2222222002222/\2 -0.0956364 2222222/\2222/0\ 0.0827151 2222222022222/\0 -0.0731141 2222222202222/0\ -0.0728885 2222220222222/\0 -0.0664100 2222222/\2222/\0 -0.0546606 222222/\02222/\2 0.0518617 222222/2/2222\0\ 0.0514355 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00188261 -0.00383455 0.77458223 Singles 0.05843011 -0.13416469 -0.29096581 Pairs 0.14271246 -0.58399151 -1.26651477 Total 1.20302518 -0.72199075 -0.78289835 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.73515593 Nuclear energy 161.27557595 Kinetic energy 208.91662222 One electron energy -595.68159243 Two electron energy 224.88796221 Virial quotient -1.00287881 Correlation energy -0.78289835 !RSPT2 STATE 1.2 Energy -209.518054272099 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.85315705 Dipole moment /Debye 0.00000000 0.00000000 -2.16836689 !RSPT expec <1.2|H|1.2> -209.402715401905 Correlation energy -0.80309088 !RSPT3 STATE 1.2 Energy -209.538246802447 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2318.18 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 148.05 44.34 57.57 8.84 37.17 0.01 REAL TIME * 158.82 SEC DISK USED * 7.54 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: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 50 conf 56 CSFs N elec internal: 6351 conf 12775 CSFs N-1 el internal: 7366 conf 22860 CSFs N-2 el internal: 3900 conf 16030 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 3 1 2 ) Number of external orbitals: 324 ( 113 59 101 51 ) 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 -208.92680618 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.51D-03 Number of N-2 electron functions: 256 Number of N-1 electron functions: 22860 Number of internal configurations: 3592 Number of singly external configurations: 1671346 Number of doubly external configurations: 3410696 Total number of contracted configurations: 5085634 Total number of uncontracted configurations: 226157910 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.20D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70917099 Zeroth-order valence energy: -10.70182651 Zeroth-order total energy: -101.13542155 First-order energy: -107.79138463 Diagonal Coupling coefficients finished. Storage: 2216770 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 420343 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 1.05386459 -0.01615938 -208.94296555 -0.01615938 -0.76902632 0.54D-01 0.16D+00 0.63 2 1 1 1.21120570 -0.81087246 -209.73767864 -0.79471308 0.00441071 0.38D-03 0.51D-03 2.66 3 1 1 1.20115861 -0.80980624 -209.73661241 0.00106622 -0.00099648 0.61D-05 0.42D-05 4.68 4 1 1 1.20180360 -0.81001869 -209.73682487 -0.00021246 0.00008598 0.84D-07 0.71D-07 6.70 5 1 1 1.20175535 -0.81000447 -209.73681065 0.00001422 -0.00001145 0.16D-08 0.11D-08 8.72 6 1 1 1.20176094 -0.81000616 -209.73681233 -0.00000168 0.00000125 0.27D-10 0.22D-10 10.76 7 1 1 1.20176033 -0.81000597 -209.73681215 0.00000018 -0.00000016 0.62D-12 0.40D-12 12.78 8 1 1 1.20176041 -0.81000600 -209.73681217 -0.00000002 0.00000002 0.12D-13 0.98D-14 14.81 Energies without level shift correction: 8 1 1 1.20176041 -0.74947787 -209.67628405 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00232459 0.00106832 Space S -0.12547612 0.04933993 Space P -0.62167716 0.15135215 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.0% S 9.2% 4.9% P 0.3% 75.5% 4.3% Initialization: 1.3% Other: 2.6% Total CPU: 14.8 seconds ===================================== gnormi= 1.00106832 gnorms= 0.04933993 gnormp= 0.15135215 gnorm= 1.20176041 ecorri= -0.00232459 ecorrs= -0.12547612 ecorrp= -0.62167716 ecorr= -0.81000600 Reference coefficients greater than 0.0500000 ============================================= 2222222202222020 0.9673290 2222222222222000 -0.1258596 2222222/\22220/\ 0.1248490 2222222002222022 -0.0832827 222222/2/22220\\ 0.0790137 2222222202222002 -0.0721653 2222222022222020 -0.0634090 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 0.00106832 -0.00232459 0.80498135 Singles 0.04933993 -0.12547612 -0.27121925 Pairs 0.15135215 -0.62167716 -1.34376809 Total 1.20176041 -0.74947787 -0.81000600 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.92680618 Nuclear energy 161.27557595 Kinetic energy 209.41645418 One electron energy -601.50501097 Two electron energy 230.49262285 Virial quotient -1.00152977 Correlation energy -0.81000600 !RSPT2 STATE 1.1 Energy -209.736812171265 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.75546493 Dipole moment /Debye 0.00000000 0.00000000 1.92007455 !RSPT expec <1.1|H|1.1> -209.619462871812 Correlation energy -0.83240739 !RSPT3 STATE 1.1 Energy -209.759213563901 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2318.18 500 700 610 900 950 970 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 20.24 500 610 700 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 * 200.71 52.65 44.34 57.57 8.84 37.17 0.01 REAL TIME * 212.94 SEC DISK USED * 7.54 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 2 Singlet Number of electrons: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 24 conf 36 CSFs N elec internal: 5471 conf 11445 CSFs N-1 el internal: 5256 conf 19620 CSFs N-2 el internal: 2074 conf 14504 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 3 1 2 ) Number of external orbitals: 324 ( 113 59 101 51 ) 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 -208.73515593 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.94D-03 Number of N-2 electron functions: 255 Number of N-1 electron functions: 19620 Number of internal configurations: 2836 Number of singly external configurations: 1390102 Number of doubly external configurations: 3396008 Total number of contracted configurations: 4788946 Total number of uncontracted configurations: 204401214 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.20D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70917099 Zeroth-order valence energy: -15.18988700 Zeroth-order total energy: -105.62348204 First-order energy: -103.11167389 Diagonal Coupling coefficients finished. Storage: 1813157 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 401996 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 1.05072854 -0.01521856 -208.75037449 -0.01521856 -0.69856875 0.51D-01 0.13D+00 0.56 2 1 1 1.18742540 -0.76886674 -209.50402266 -0.75364818 -0.00103048 0.10D-03 0.19D-03 2.23 3 1 1 1.19341120 -0.77149620 -209.50665213 -0.00262946 -0.00031475 0.87D-06 0.59D-06 3.89 4 1 1 1.19373067 -0.77159562 -209.50675154 -0.00009942 -0.00001382 0.67D-08 0.66D-08 5.57 5 1 1 1.19374589 -0.77160021 -209.50675614 -0.00000460 -0.00000190 0.13D-09 0.64D-10 7.26 6 1 1 1.19374714 -0.77160059 -209.50675651 -0.00000037 -0.00000015 0.16D-11 0.14D-11 8.93 7 1 1 1.19374725 -0.77160062 -209.50675654 -0.00000003 -0.00000002 0.40D-13 0.20D-13 10.59 Energies without level shift correction: 7 1 1 1.19374725 -0.71347644 -209.44863237 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00364067 0.00165053 Space S -0.12814612 0.05125070 Space P -0.58168965 0.14084602 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.5% S 8.6% 5.4% P 0.3% 73.7% 5.2% Initialization: 1.7% Other: 2.7% Total CPU: 10.6 seconds ===================================== gnormi= 1.00165053 gnorms= 0.05125070 gnormp= 0.14084602 gnorm= 1.19374725 ecorri= -0.00364067 ecorrs= -0.12814612 ecorrp= -0.58168965 ecorr= -0.77160062 Reference coefficients greater than 0.0500000 ============================================= 2222222202222/\0 0.9577922 222222/2/2222\\0 -0.1334103 2222222002222/2\ 0.1232957 2222222002222/\2 -0.0956364 2222222/\2222/0\ 0.0827151 2222222022222/\0 -0.0731141 2222222202222/0\ -0.0728885 2222220222222/\0 -0.0664100 2222222/\2222/\0 -0.0546606 222222/\02222/\2 0.0518617 222222/2/2222\0\ 0.0514355 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00165053 -0.00364067 0.76372606 Singles 0.05125070 -0.12814612 -0.27717138 Pairs 0.14084602 -0.58168963 -1.25815530 Total 1.19374725 -0.71347641 -0.77160062 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.73515593 Nuclear energy 161.27557595 Kinetic energy 208.86268028 One electron energy -595.54580125 Two electron energy 224.76346876 Virial quotient -1.00308373 Correlation energy -0.77160062 !RSPT2 STATE 1.2 Energy -209.506756542935 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.85829293 Dipole moment /Debye 0.00000000 0.00000000 -2.18142014 !RSPT expec <1.2|H|1.2> -209.405757636313 Correlation energy -0.80052895 !RSPT3 STATE 1.2 Energy -209.535684874649 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2318.18 500 700 610 900 950 970 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 20.24 500 610 700 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 * 245.16 44.45 52.65 44.34 57.57 8.84 37.17 0.01 REAL TIME * 258.64 SEC DISK USED * 7.54 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -209.535684874649 RS3 RS3 RS3 RS3 MULTI -209.53568487 -209.75921356 -209.53824680 -209.75961579 -208.73515593 ********************************************************************************************************************************** Molpro calculation terminated