Working directory : /state/partition2/1196278/molpro.mvBaZ8mk26/ Global scratch directory : /state/partition2/1196278/molpro.mvBaZ8mk26/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1196278/molpro.mvBaZ8mk26/ id : irsamc Nodes nprocs compute-14-5.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,pyridazine, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1B2 calculation memory,2000,m file,2,pyrid_sa2cas6_avtz_3b2.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 1.30150855 -2.31552865 C 0.00000000 -1.30150855 -2.31552865 C 0.00000000 2.49271907 0.03513416 C 0.00000000 -2.49271907 0.03513416 N 0.00000000 1.26228251 2.23104685 N 0.00000000 -1.26228251 2.23104685 H 0.00000000 4.52804172 0.19299731 H 0.00000000 -4.52804172 0.19299731 H 0.00000000 2.39011496 -4.03967703 H 0.00000000 -2.39011496 -4.03967703} BASIS=AVTZ INT {MULTI occ,10,3,8,3 closed,10,0,8,0 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= 0.01 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 * pyridazine, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1B2 calculation 64 bit serial version DATE: 25-Jan-22 TIME: 09:32:10 ********************************************************************************************************************************** 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 pyrid_sa2cas6_avtz_3b2.wfu assigned. Implementation=df Size= 20.40 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(1:2) = -1.63251131 -1.51758774 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -1.68746110 _HOMO = 1.40000000 _EHOMO = -0.38243640 _LUMO = 2.40000000 _ELUMO = 0.09081893 _ENERGY(1:2) = -262.81988464 -262.67529541 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 208.27029309 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 20-Nov-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PYRIDAZINE/molpro.xml _PGROUP = C2v _TIME = 08:57:33 _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) = 2.45487238 2.45487238 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -3.82343742 -3.82343742 _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 20.40 500 610 700 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 * 31.89 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 1.301508550 -2.315528650 2 C 6.00 0.000000000 -1.301508550 -2.315528650 3 C 6.00 0.000000000 2.492719070 0.035134160 4 C 6.00 0.000000000 -2.492719070 0.035134160 5 N 7.00 0.000000000 1.262282510 2.231046850 6 N 7.00 0.000000000 -1.262282510 2.231046850 7 H 1.00 0.000000000 4.528041720 0.192997310 8 H 1.00 0.000000000 -4.528041720 0.192997310 9 H 1.00 0.000000000 2.390114960 -4.039677030 10 H 1.00 0.000000000 -2.390114960 -4.039677030 Bond lengths in Bohr (Angstrom) 1- 2 2.603017100 1- 3 2.635260547 1- 9 2.039056535 2- 4 2.635260547 2-10 2.039056535 ( 1.377457329) ( 1.394519826) ( 1.079022250) ( 1.394519826) ( 1.079022250) 3-5 2.517142561 3-7 2.041435540 4-6 2.517142561 4-8 2.041435540 5-6 2.524565020 ( 1.332014480) ( 1.080281165) ( 1.332014480) ( 1.080281165) ( 1.335942276) Bond angles 1- 2- 4 116.87384774 1- 2-10 122.26781837 1- 3- 5 123.86291828 1- 3- 7 121.30892831 2-1-3 116.87384774 2-1-9 122.26781837 2-4-6 123.86291828 2-4-8 121.30892831 3- 1- 9 120.85833389 3- 5- 6 119.26323398 4- 2-10 120.85833389 4- 6- 5 119.26323398 5-3-7 114.82815341 6-4-8 114.82815341 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 510 NUMBER OF SYMMETRY AOS: 448 NUMBER OF CONTRACTIONS: 368 ( 122A1 + 62B1 + 122B2 + 62A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 6 ( 3A1 + 0B1 + 3B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 28 ( 11A1 + 3B1 + 11B2 + 3A2 ) NUCLEAR REPULSION ENERGY 208.27029309 Eigenvalues of metric 1 0.134E-04 0.163E-04 0.283E-04 0.588E-04 0.101E-03 0.153E-03 0.385E-03 0.423E-03 2 0.145E-02 0.282E-02 0.322E-02 0.470E-02 0.652E-02 0.990E-02 0.150E-01 0.156E-01 3 0.251E-05 0.331E-05 0.509E-05 0.814E-05 0.143E-04 0.163E-04 0.279E-04 0.412E-04 4 0.210E-03 0.104E-02 0.128E-02 0.164E-02 0.189E-02 0.277E-02 0.325E-02 0.479E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 3366.453 MB (compressed) written to integral file ( 59.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 587928924. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31998802 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 705587392. AND WROTE 580324976. INTEGRALS IN 1670 RECORDS. CPU TIME: 11.11 SEC, REAL TIME: 14.80 SEC SORT2 READ 580324976. AND WROTE 587928924. INTEGRALS IN 12842 RECORDS. CPU TIME: 6.67 SEC, REAL TIME: 8.57 SEC FILE SIZES: FILE 1: 3399.6 MBYTE, FILE 4: 7004.5 MBYTE, TOTAL: 10404.1 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2830.71 500 700 610 900 950 970 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 20.40 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 50.61 50.49 0.01 REAL TIME * 59.09 SEC DISK USED * 9.71 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 ( 10 0 8 0 ) Number of active orbitals: 6 ( 0 3 0 3 ) Number of external orbitals: 344 ( 112 59 114 59 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 92 (200 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: 99 (117 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: 2386 ( 0 closed/active, 2032 closed/virtual, 0 active/active, 354 active/virtual ) Total number of variables: 2703 Second-order MCSCF: L-BFGS accelerated ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 10 8 0 -262.74759003 -262.74759003 -0.00000000 0.00000074 0.00000000 0.00000000 0.21E-05 6.90 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.47E-10) Final energy: -262.74759003 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99931 2.1 2.00000 0.00000 3 1 s 0.99960 3.1 2.00000 0.00000 1 1 s 0.99995 4.1 2.00000 0.00000 3 2 s 0.36212 5 2 s 0.79004 5.1 2.00000 0.00000 1 2 s 0.78616 3 2 s 0.32239 5 2 s -0.31215 6.1 2.00000 0.00000 1 2 s -0.34509 1 1 py 0.25288 3 2 s 0.60222 5 1 pz -0.25598 5 1 py 0.41693 7 1 s 0.36536 7.1 2.00000 0.00000 1 1 pz 0.42503 1 1 py -0.27325 3 1 py -0.44549 5 1 pz -0.30313 7 1 s -0.42122 9 1 s -0.48270 8.1 2.00000 0.00000 1 1 pz -0.39723 1 1 py -0.42532 3 1 pz 0.57651 5 1 pz -0.28559 5 1 py 0.47441 9.1 2.00000 0.00000 1 1 py 0.62901 3 1 py -0.29680 5 1 pz -0.45935 7 1 s -0.31573 9 1 s 0.51149 9 3 s -0.26176 10.1 2.00000 0.00000 1 1 py 0.34929 3 1 py -0.34232 5 1 pz 0.41086 5 1 py 0.59790 7 1 s -0.49832 1.2 1.00000 0.00000 1 1 px 0.43828 3 1 px 0.46129 5 1 px 0.48966 2.2 1.00000 0.00000 1 1 px 0.62535 5 1 px -0.60557 3.2 1.00000 0.00000 1 1 px -0.43848 3 1 px 0.87729 5 1 px -0.49628 1.3 2.00000 0.00000 5 1 s 0.99889 2.3 2.00000 0.00000 3 1 s 1.00024 3.3 2.00000 0.00000 1 1 s 0.99970 4.3 2.00000 0.00000 3 2 s 0.67304 5 2 s 0.57780 7 3 s -0.40375 9 3 s 0.29615 5.3 2.00000 0.00000 1 2 s -0.58912 1 1 py -0.28358 3 1 pz 0.46104 5 2 s 0.43883 9 1 s -0.34637 6.3 2.00000 0.00000 1 2 s -0.34687 1 5 s -0.26702 3 2 s 0.32646 3 4 s 0.29709 3 1 py 0.47874 5 2 s -0.31689 7 1 s 0.66673 9 1 s -0.47038 7.3 2.00000 0.00000 1 4 s -0.28224 1 5 s -0.30579 1 1 pz 0.56899 3 5 s 0.28802 3 1 py -0.48992 3 1 pz -0.26347 7 1 s -0.39269 9 1 s -0.56695 9 3 s 0.42663 8.3 2.00000 0.00000 1 5 s 0.33592 1 1 pz 0.26610 3 5 s -0.32766 3 1 pz -0.44175 5 2 s 0.41473 5 5 s 0.53551 5 1 pz 0.77674 9 3 s -0.26571 1.4 1.00000 0.00000 1 1 px 0.31970 3 1 px 0.69171 5 1 px 0.44010 2.4 1.00000 0.00000 1 1 px -0.72472 5 1 px 0.75795 3.4 1.00000 0.00000 1 1 px 0.75923 1 3 px 0.26535 3 1 px -0.76774 5 1 px 0.75001 CI Coefficients of symmetry 1 ============================= 220 200 0.93273071 200 220 -0.16425932 222 000 -0.13967994 2ba ab0 0.10462937 2ab ba0 0.10462937 2ba ba0 -0.08016949 2ab ab0 -0.08016949 ba0 2ab 0.06963352 ab0 2ba 0.06963352 a2b b0a -0.06457561 b2a a0b -0.06457561 Energy: -262.81988464 CI Coefficients of symmetry 3 ============================= 2a0 2a0 0.76298791 22a a00 -0.52837214 a20 20a -0.19656211 2a2 0a0 -0.12701976 20a a20 0.11897028 baa aab -0.07718675 aab baa -0.07495974 a00 22a 0.07124638 2a0 baa 0.06999473 aab 2a0 -0.06783426 2b0 aaa -0.06659015 aba aba -0.06324123 aaa 2b0 0.06150126 a22 00a 0.05897398 a20 a20 0.05530463 Energy: -262.67529541 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.819884642564 Nuclear energy 208.27029309 Kinetic energy 262.53781974 One electron energy -767.72542510 Two electron energy 296.63524737 Virial ratio 2.00107438 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.63251074 Dipole moment /Debye 0.00000000 0.00000000 -4.14915665 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -262.675295413014 Nuclear energy 208.27029309 Kinetic energy 263.00582036 One electron energy -767.59343920 Two electron energy 296.64785070 Virial ratio 1.99874328 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -1.51758619 Dipole moment /Debye 0.00000000 0.00000000 -3.85706670 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> -1.632510740180 au = -4.149156647027 Debye !MCSCF expec <1.3|DMZ|1.3> -1.517586185713 au = -3.857066697885 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.59998 5 1 s 0.99931 2.1 2.00000 -11.26781 3 1 s 0.99960 3.1 2.00000 -11.25283 1 1 s 0.99995 4.1 2.00000 -1.34264 3 2 s 0.36212 5 2 s 0.79004 5.1 2.00000 -1.10497 1 2 s 0.78616 3 2 s 0.32239 5 2 s -0.31215 6.1 2.00000 -0.88295 1 2 s -0.34509 1 1 py 0.25288 3 2 s 0.60222 5 1 pz -0.25598 5 1 py 0.41693 7 1 s 0.36536 7.1 2.00000 -0.72536 1 1 pz 0.42503 1 1 py -0.27325 3 1 py -0.44549 5 1 pz -0.30313 7 1 s -0.42122 9 1 s -0.48270 8.1 2.00000 -0.69256 1 1 pz -0.39723 1 1 py -0.42532 3 1 pz 0.57651 5 1 pz -0.28559 5 1 py 0.47441 9.1 2.00000 -0.58366 1 1 py 0.62901 3 1 py -0.29680 5 1 pz -0.45935 7 1 s -0.31573 9 1 s 0.51149 9 3 s -0.26176 10.1 2.00000 -0.47595 1 1 py 0.34929 3 1 py -0.34232 5 1 pz 0.41086 5 1 py 0.59790 7 1 s -0.49832 1.2 1.92089 -0.55209 1 1 px 0.34527 3 1 px 0.44587 5 1 px 0.57908 2.2 1.60155 -0.35311 1 1 px 0.67829 5 1 px -0.53198 3.2 0.24185 0.11663 1 1 px -0.44286 3 1 px 0.88098 5 1 px -0.48419 1.3 2.00000 -15.59921 5 1 s 0.99889 2.3 2.00000 -11.26783 3 1 s 1.00024 3.3 2.00000 -11.25155 1 1 s 0.99970 4.3 2.00000 -1.11082 3 2 s 0.67304 5 2 s 0.57780 7 3 s -0.40375 9 3 s 0.29615 5.3 2.00000 -0.89466 1 2 s -0.58912 1 1 py -0.28358 3 1 pz 0.46104 5 2 s 0.43883 9 1 s -0.34637 6.3 2.00000 -0.66039 1 2 s -0.34687 1 5 s -0.26702 3 2 s 0.32646 3 4 s 0.29709 3 1 py 0.47874 5 2 s -0.31689 7 1 s 0.66673 9 1 s -0.47038 7.3 2.00000 -0.59397 1 4 s -0.28224 1 5 s -0.30579 1 1 pz 0.56899 3 5 s 0.28802 3 1 py -0.48992 3 1 pz -0.26347 7 1 s -0.39269 9 1 s -0.56695 9 3 s 0.42663 8.3 2.00000 -0.40439 1 5 s 0.33592 1 1 pz 0.26610 3 5 s -0.32766 3 1 pz -0.44175 5 2 s 0.41473 5 5 s 0.53551 5 1 pz 0.77674 9 3 s -0.26571 1.4 1.75574 -0.35674 1 1 px 0.30902 3 1 px 0.69338 5 1 px 0.44605 2.4 0.41039 0.05563 1 1 px -0.74094 5 1 px 0.74022 3.4 0.06958 0.36310 1 1 px 0.74790 1 3 px 0.26373 3 1 px -0.76673 5 1 px 0.76407 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 ============================= 220 200 0.93273903 200 220 -0.16053553 222 000 -0.13967994 2ab ba0 0.10105983 2ba ab0 0.10105983 2ba ba0 -0.07912109 2ab ab0 -0.07912109 ab0 2ba 0.06598459 ba0 2ab 0.06598459 a2b b0a -0.06510566 b2a a0b -0.06510566 Energy: -262.81988464 CI Coefficients of symmetry 3 ============================= 2a0 2a0 0.75616329 22a a00 -0.52855777 a20 20a -0.19326628 2a2 0a0 -0.12510321 20a a20 0.11483470 a20 2a0 -0.09768045 aab baa -0.07580881 baa aab -0.07512027 aab 2a0 -0.07466786 2a0 baa 0.06986942 a00 22a 0.06937661 2b0 aaa -0.06527652 aaa 2b0 0.06132432 aba aba -0.05996048 a22 00a 0.05841453 a20 a20 0.05172083 Energy: -262.67529541 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.41 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 62.95 12.34 50.49 0.01 REAL TIME * 72.43 SEC DISK USED * 9.71 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: 74 conf 92 CSFs N elec internal: 8673 conf 17815 CSFs N-1 el internal: 11646 conf 40362 CSFs N-2 el internal: 7374 conf 39594 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 ( 3 0 3 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 6 ( 0 3 0 3 ) Number of external orbitals: 344 ( 112 59 114 59 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 4.77 sec, npass= 1 Memory used: 6.39 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.81988464 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.45D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions: 40362 Number of internal configurations: 7694 Number of singly external configurations: 2617230 Number of doubly external configurations: 4848196 Total number of contracted configurations: 7473120 Total number of uncontracted configurations: 627821062 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.53D-02 FXMAX= 0.22D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50768084 Zeroth-order valence energy: -21.45145621 Zeroth-order total energy: -134.68884396 First-order energy: -128.13104068 Diagonal Coupling coefficients finished. Storage: 4041860 words, CPU-Time: 0.11 seconds. Energy denominators for pairs finished in 0 passes. Storage: 516263 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 1.06602636 -0.01980791 -262.83969255 -0.01980791 -0.87248375 0.66D-01 0.17D+00 8.02 2 1 1 1.23742811 -0.94573479 -263.76561943 -0.92592688 0.00110177 0.59D-04 0.15D-03 13.32 3 1 1 1.23697602 -0.94618597 -263.76607062 -0.00045119 -0.00045727 0.88D-06 0.17D-06 18.59 4 1 1 1.23702492 -0.94620296 -263.76608761 -0.00001699 0.00000545 0.14D-08 0.33D-08 23.83 5 1 1 1.23702447 -0.94620281 -263.76608745 0.00000015 -0.00000179 0.29D-10 0.69D-11 28.68 6 1 1 1.23702467 -0.94620286 -263.76608750 -0.00000005 0.00000002 0.89D-13 0.15D-12 33.42 Energies without level shift correction: 6 1 1 1.23702467 -0.87509546 -263.69498010 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00522724 0.00253335 Space S -0.16271765 0.06513324 Space P -0.70715057 0.16935807 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.5% S 5.8% 3.4% P 0.3% 63.9% 2.2% Initialization: 20.6% Other: 1.4% Total CPU: 33.4 seconds ===================================== gnormi= 1.00253335 gnorms= 0.06513324 gnormp= 0.16935807 gnorm= 1.23702467 ecorri= -0.00522724 ecorrs= -0.16271765 ecorrp= -0.70715057 ecorr= -0.94620286 Reference coefficients greater than 0.0500000 ============================================= 222222222022222200 0.9327390 22222222/\22222/\0 -0.1801810 222222220022222220 -0.1605358 222222222222222000 -0.1396795 2222222/\0222222/\ -0.1120814 2222222/2\22222/0\ 0.0833340 2222222/2/22222\0\ 0.0811941 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 0.00253335 -0.00522724 0.93489887 Singles 0.06513324 -0.16271765 -0.35187911 Pairs 0.16935807 -0.70715056 -1.52922262 Total 1.23702467 -0.87509544 -0.94620286 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.81988464 Nuclear energy 208.27029309 Kinetic energy 263.10288556 One electron energy -767.24971658 Two electron energy 295.21333599 Virial quotient -1.00252069 Correlation energy -0.94620286 !RSPT2 STATE 1.1 Energy -263.766087503176 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.62088175 Dipole moment /Debye 0.00000000 0.00000000 -4.11960063 !RSPT expec <1.1|H|1.1> -263.598837803836 Correlation energy -0.96358427 !RSPT3 STATE 1.1 Energy -263.783468910062 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.41 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 185.42 122.47 12.34 50.49 0.01 REAL TIME * 197.49 SEC DISK USED * 9.71 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: 67 conf 99 CSFs N elec internal: 8473 conf 26757 CSFs N-1 el internal: 11646 conf 69486 CSFs N-2 el internal: 6828 conf 74754 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 ( 3 0 3 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 6 ( 0 3 0 3 ) Number of external orbitals: 344 ( 112 59 114 59 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 14 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.67529541 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.46D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions: 69486 Number of internal configurations: 11649 Number of singly external configurations: 4480682 Number of doubly external configurations: 4848196 Total number of contracted configurations: 9340527 Total number of uncontracted configurations: 1186271257 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.53D-02 FXMAX= 0.22D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50768084 Zeroth-order valence energy: -20.83918643 Zeroth-order total energy: -134.07657418 First-order energy: -128.59872123 Diagonal Coupling coefficients finished. Storage: 4550577 words, CPU-Time: 0.13 seconds. Energy denominators for pairs finished in 0 passes. Storage: 604505 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 1.06395631 -0.01918689 -262.69448230 -0.01918689 -0.86428151 0.64D-01 0.17D+00 1.87 2 1 1 1.23990028 -0.93870321 -263.61399862 -0.91951631 0.00056258 0.76D-04 0.12D-03 9.42 3 1 1 1.23974263 -0.93915850 -263.61445392 -0.00045530 -0.00035634 0.92D-06 0.25D-06 16.42 4 1 1 1.23981269 -0.93918170 -263.61447711 -0.00002319 0.00000303 0.32D-08 0.42D-08 23.64 5 1 1 1.23981328 -0.93918189 -263.61447730 -0.00000019 -0.00000158 0.64D-10 0.19D-10 30.62 6 1 1 1.23981369 -0.93918201 -263.61447742 -0.00000012 0.00000002 0.40D-12 0.46D-12 37.55 Energies without level shift correction: 6 1 1 1.23981369 -0.86723790 -263.54253331 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00444014 0.00226041 Space S -0.14725443 0.06359289 Space P -0.71554333 0.17396038 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.0% S 7.3% 7.4% P 0.2% 77.6% 1.9% Initialization: 1.0% Other: 1.6% Total CPU: 37.5 seconds ===================================== gnormi= 1.00226041 gnorms= 0.06359289 gnormp= 0.17396038 gnorm= 1.23981369 ecorri= -0.00444014 ecorrs= -0.14725443 ecorrp= -0.71554333 ecorr= -0.93918201 Reference coefficients greater than 0.0500000 ============================================= 22222222/0222222/0 0.7561638 222222222/22222/00 -0.5285570 2222222/202222220/ -0.1932659 22222222/2222220/0 -0.1251024 222222220/22222/20 0.1148349 2222222/20222222/0 -0.0976800 22222222/022222\// 0.0955630 2222222/\/22222//\ 0.0834008 2222222///222222\0 0.0708114 2222222/002222222/ 0.0693763 2222222//\222222/0 -0.0664142 2222222//\22222\// -0.0638804 2222222/222222200/ 0.0584138 2222222///22222\/\ 0.0567706 2222222/2022222/20 0.0517206 2222222//\22222/\/ 0.0500638 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 0.00226041 -0.00444014 0.92956501 Singles 0.06359289 -0.14725442 -0.31894064 Pairs 0.17396038 -0.71554331 -1.54980637 Total 1.23981369 -0.86723788 -0.93918201 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.67529541 Nuclear energy 208.27029309 Kinetic energy 263.53784850 One electron energy -767.11854039 Two electron energy 295.23376988 Virial quotient -1.00029077 Correlation energy -0.93918201 !RSPT2 STATE 1.3 Energy -263.614477420742 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -1.51000427 Dipole moment /Debye 0.00000000 0.00000000 -3.83779666 !RSPT expec <1.3|H|1.3> -263.443510211361 Correlation energy -0.95244322 !RSPT3 STATE 1.3 Energy -263.627738631170 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.41 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 361.84 176.42 122.47 12.34 50.49 0.01 REAL TIME * 376.56 SEC DISK USED * 9.71 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: 74 conf 92 CSFs N elec internal: 8673 conf 17815 CSFs N-1 el internal: 11646 conf 40362 CSFs N-2 el internal: 7374 conf 39594 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 ( 3 0 3 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 6 ( 0 3 0 3 ) Number of external orbitals: 344 ( 112 59 114 59 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.81988464 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.45D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions: 40362 Number of internal configurations: 7694 Number of singly external configurations: 2617230 Number of doubly external configurations: 4848196 Total number of contracted configurations: 7473120 Total number of uncontracted configurations: 627821062 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.53D-02 FXMAX= 0.22D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50768084 Zeroth-order valence energy: -14.07937776 Zeroth-order total energy: -127.31676551 First-order energy: -135.50311913 Diagonal Coupling coefficients finished. Storage: 4041860 words, CPU-Time: 0.11 seconds. Energy denominators for pairs finished in 0 passes. Storage: 516263 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 1.06209466 -0.01862840 -262.83851304 -0.01862840 -0.86704535 0.62D-01 0.17D+00 1.66 2 1 1 1.23246166 -0.93880300 -263.75868764 -0.92017460 0.00105775 0.52D-04 0.14D-03 7.47 3 1 1 1.23201842 -0.93921991 -263.75910455 -0.00041691 -0.00042738 0.75D-06 0.15D-06 13.27 4 1 1 1.23206465 -0.93923586 -263.75912050 -0.00001595 0.00000491 0.12D-08 0.27D-08 19.06 5 1 1 1.23206418 -0.93923570 -263.75912034 0.00000016 -0.00000160 0.22D-10 0.59D-11 24.83 6 1 1 1.23206435 -0.93923575 -263.75912039 -0.00000005 0.00000002 0.69D-13 0.11D-12 30.62 Energies without level shift correction: 6 1 1 1.23206435 -0.86961644 -263.68950108 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00507251 0.00236192 Space S -0.15878014 0.06127912 Space P -0.70576379 0.16842332 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.0% S 6.6% 3.9% P 0.5% 80.8% 2.4% Initialization: 1.2% Other: 1.6% Total CPU: 30.6 seconds ===================================== gnormi= 1.00236192 gnorms= 0.06127912 gnormp= 0.16842332 gnorm= 1.23206435 ecorri= -0.00507251 ecorrs= -0.15878014 ecorrp= -0.70576379 ecorr= -0.93923575 Reference coefficients greater than 0.0500000 ============================================= 222222222022222200 0.9327390 22222222/\22222/\0 -0.1801810 222222220022222220 -0.1605358 222222222222222000 -0.1396795 2222222/\0222222/\ -0.1120814 2222222/2\22222/0\ 0.0833340 2222222/2/22222\0\ 0.0811941 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 0.00236192 -0.00507251 0.92827853 Singles 0.06127912 -0.15878014 -0.34298336 Pairs 0.16842332 -0.70576377 -1.52453091 Total 1.23206435 -0.86961642 -0.93923575 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.81988464 Nuclear energy 208.27029309 Kinetic energy 263.10147744 One electron energy -767.26309857 Two electron energy 295.23368510 Virial quotient -1.00249958 Correlation energy -0.93923575 !RSPT2 STATE 1.1 Energy -263.759120388458 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.62317176 Dipole moment /Debye 0.00000000 0.00000000 -4.12542089 !RSPT expec <1.1|H|1.1> -263.601993165606 Correlation energy -0.96360803 !RSPT3 STATE 1.1 Energy -263.783492668923 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.41 500 610 700 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 * 481.38 119.54 176.42 122.47 12.34 50.49 0.01 REAL TIME * 498.01 SEC DISK USED * 9.71 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: 67 conf 99 CSFs N elec internal: 8473 conf 26757 CSFs N-1 el internal: 11646 conf 69486 CSFs N-2 el internal: 6828 conf 74754 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 ( 3 0 3 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 6 ( 0 3 0 3 ) Number of external orbitals: 344 ( 112 59 114 59 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 14 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.67529541 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.46D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions: 69486 Number of internal configurations: 11649 Number of singly external configurations: 4480682 Number of doubly external configurations: 4848196 Total number of contracted configurations: 9340527 Total number of uncontracted configurations: 1186271257 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.53D-02 FXMAX= 0.22D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50768084 Zeroth-order valence energy: -13.76820394 Zeroth-order total energy: -127.00559169 First-order energy: -135.66970372 Diagonal Coupling coefficients finished. Storage: 4550577 words, CPU-Time: 0.13 seconds. Energy denominators for pairs finished in 0 passes. Storage: 604505 words, CPU-time: 0.01 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 1.05368240 -0.01610472 -262.69140013 -0.01610472 -0.85025197 0.54D-01 0.17D+00 1.92 2 1 1 1.22612364 -0.92039179 -263.59568720 -0.90428707 0.00054939 0.56D-04 0.98D-04 8.97 3 1 1 1.22591092 -0.92075468 -263.59605009 -0.00036289 -0.00030159 0.55D-06 0.16D-06 16.99 4 1 1 1.22596675 -0.92077305 -263.59606846 -0.00001837 0.00000244 0.14D-08 0.22D-08 26.56 5 1 1 1.22596686 -0.92077306 -263.59606848 -0.00000002 -0.00000115 0.22D-10 0.76D-11 36.10 Energies without level shift correction: 5 1 1 1.22596686 -0.85298301 -263.52827842 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00413906 0.00193680 Space S -0.13821282 0.05333189 Space P -0.71063112 0.17069818 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.2% S 6.4% 6.3% P 0.2% 79.8% 1.6% Initialization: 1.1% Other: 1.4% Total CPU: 36.1 seconds ===================================== gnormi= 1.00193680 gnorms= 0.05333189 gnormp= 0.17069818 gnorm= 1.22596686 ecorri= -0.00413906 ecorrs= -0.13821282 ecorrp= -0.71063112 ecorr= -0.92077306 Reference coefficients greater than 0.0500000 ============================================= 22222222/0222222/0 0.7561638 222222222/22222/00 -0.5285570 2222222/202222220/ -0.1932659 22222222/2222220/0 -0.1251024 222222220/22222/20 0.1148349 2222222/20222222/0 -0.0976800 22222222/022222\// 0.0955630 2222222/\/22222//\ 0.0834008 2222222///222222\0 0.0708114 2222222/002222222/ 0.0693763 2222222//\222222/0 -0.0664142 2222222//\22222\// -0.0638804 2222222/222222200/ 0.0584138 2222222///22222\/\ 0.0567706 2222222/2022222/20 0.0517206 2222222//\22222/\/ 0.0500638 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 0.00193680 -0.00413905 0.91183704 Singles 0.05333189 -0.13821282 -0.29839432 Pairs 0.17069818 -0.71063112 -1.53421578 Total 1.22596686 -0.85298300 -0.92077306 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.67529541 Nuclear energy 208.27029309 Kinetic energy 263.54336818 One electron energy -767.15781492 Two electron energy 295.29145336 Virial quotient -1.00019997 Correlation energy -0.92077306 !RSPT2 STATE 1.3 Energy -263.596068476877 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -1.51491175 Dipole moment /Debye 0.00000000 0.00000000 -3.85026940 !RSPT expec <1.3|H|1.3> -263.450215424442 Correlation energy -0.95002646 !RSPT3 STATE 1.3 Energy -263.625321869307 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.41 500 610 700 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 * 658.17 176.78 119.54 176.42 122.47 12.34 50.49 0.01 REAL TIME * 676.98 SEC DISK USED * 9.71 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.625321869307 RS3 RS3 RS3 RS3 MULTI -263.62532187 -263.78349267 -263.62773863 -263.78346891 -262.67529541 ********************************************************************************************************************************** Molpro calculation terminated