Working directory : /state/partition2/1196250/molpro.GdN9jhYu0V/ Global scratch directory : /state/partition2/1196250/molpro.GdN9jhYu0V/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1196250/molpro.GdN9jhYu0V/ 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= 0.01 sec ***,pyridazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag and triplet 1A2 calculation memory,2000,m file,2,pyrid_sa2cas8_avtz_3a2.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,9,0,7,0 wf,42,1,0 wf,42,4,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,4,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,4,2} 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 * pyridazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag and triplet 1A2 calculation 64 bit serial version DATE: 24-Jan-22 TIME: 18:47:25 ********************************************************************************************************************************** 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_sa2cas8_avtz_3a2.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) = -1.70428313 -0.54609308 _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) = -262.81788111 -262.65277256 _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) = 11.97248993 11.97248993 _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 * 0.17 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: 14.83 SEC SORT2 READ 580324976. AND WROTE 587928924. INTEGRALS IN 12842 RECORDS. CPU TIME: 6.58 SEC, REAL TIME: 8.56 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 * 50.49 50.36 0.01 REAL TIME * 59.04 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: 16 ( 9 0 7 0 ) Number of active orbitals: 8 ( 1 3 1 3 ) Number of external orbitals: 344 ( 112 59 114 59 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 320 (788 determinants, 3136 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Triplet Space symmetry=4 Number of states: 1 Number of CSFs: 384 (500 determinants, 1960 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: 2402 ( 16 closed/active, 1806 closed/virtual, 0 active/active, 580 active/virtual ) Total number of variables: 3690 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 13 43 0 -262.73532683 -262.73532684 -0.00000000 0.00001769 0.00000000 0.00000002 0.15E-07 6.91 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.74E-08) Final energy: -262.73532684 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99939 2.1 2.00000 0.00000 3 1 s 0.99961 3.1 2.00000 0.00000 1 1 s 0.99995 4.1 2.00000 0.00000 3 2 s 0.35455 5 2 s 0.79038 5.1 2.00000 0.00000 1 2 s 0.79543 3 2 s 0.32625 5 2 s -0.27929 6.1 2.00000 0.00000 1 2 s -0.32541 1 1 py 0.25013 3 2 s 0.58685 5 1 py 0.50064 7 1 s 0.36754 7.1 2.00000 0.00000 1 1 pz 0.61517 3 1 pz -0.28939 3 1 py -0.35093 7 1 s -0.31737 9 1 s -0.57171 9 3 s 0.25779 8.1 2.00000 0.00000 1 1 py -0.52936 3 1 pz 0.47101 5 1 py 0.52880 7 1 s -0.30470 9.1 2.00000 0.00000 1 1 py 0.69085 3 1 py -0.46892 7 1 s -0.56732 7 3 s 0.30708 9 1 s 0.42803 10.1 1.00000 0.00000 5 2 s 0.31710 5 1 pz 0.71531 5 1 py 0.43258 1.2 1.00000 0.00000 1 1 px 0.44486 3 1 px 0.44018 5 1 px 0.51421 2.2 1.00000 0.00000 1 1 px 0.62402 5 1 px -0.60084 3.2 1.00000 0.00000 1 1 px -0.38793 3 1 px 0.83971 5 1 px -0.44306 1.3 2.00000 0.00000 5 1 s 0.99899 2.3 2.00000 0.00000 3 1 s 1.00027 3.3 2.00000 0.00000 1 1 s 0.99977 4.3 2.00000 0.00000 3 2 s 0.65965 5 2 s 0.59557 7 3 s -0.40668 9 3 s 0.31016 5.3 2.00000 0.00000 1 2 s -0.59464 1 1 py -0.28883 3 2 s -0.25302 3 1 pz 0.46455 5 2 s 0.41467 9 1 s -0.34508 6.3 2.00000 0.00000 1 2 s -0.34139 3 2 s 0.31221 3 4 s 0.31574 3 1 py 0.49784 5 2 s -0.28844 7 1 s 0.67690 9 1 s -0.46162 7.3 2.00000 0.00000 1 4 s -0.30478 1 5 s -0.25392 1 1 pz 0.60729 3 1 py -0.45482 3 1 pz -0.33090 7 1 s -0.37561 9 1 s -0.60709 9 3 s 0.37995 8.3 1.00000 0.00000 1 5 s 0.35399 3 5 s -0.35524 3 1 pz -0.37303 5 2 s 0.46220 5 5 s 0.49069 5 1 pz 0.81036 9 3 s -0.35244 1.4 1.00000 0.00000 1 1 px 0.25919 3 1 px 0.67615 5 1 px 0.50523 2.4 1.00000 0.00000 1 1 px -0.53676 3 1 px -0.37508 5 1 px 0.92534 3.4 1.00000 0.00000 1 1 px 1.01924 3 1 px -0.68960 5 1 px 0.45486 CI Coefficients of symmetry 1 ============================= 2 220 2 200 0.92398054 2 200 2 220 -0.14271276 2 222 2 000 -0.14046241 2 2ab 2 ba0 0.09558133 2 2ba 2 ab0 0.09558133 2 220 2 ba0 0.09198630 2 220 2 ab0 -0.09198630 2 2ba 2 ba0 -0.07211949 2 2ab 2 ab0 -0.07211949 2 ba0 2 2ab 0.05487560 2 ab0 2 2ba 0.05487560 2 a2b 2 b0a -0.05457547 2 b2a 2 a0b -0.05457547 2 200 2 202 -0.05013015 Energy: -262.81788111 CI Coefficients of symmetry 4 ============================= 2 22a a 200 0.86226072 a 220 2 2a0 0.30337744 2 22a a ab0 0.13053982 2 22b a aa0 -0.11666503 2 22a a 020 -0.11044728 2 20a a 220 -0.09136480 a 2ba 2 2a0 0.08851556 2 2a0 a 2ba -0.08159311 a 2aa 2 2b0 -0.06930668 2 a22 a 200 0.06839228 2 22b a a0a -0.06517530 a 220 2 20a 0.06120124 2 2a2 a ba0 -0.05401840 2 22a a ba0 -0.05373385 a 2ba 2 a20 -0.05272929 2 2a0 a 220 -0.05205430 2 2a2 a 200 -0.05196720 a b2a 2 2a0 -0.05168874 2 aba a 2ba 0.05130741 2 a20 a 2ba -0.05109532 2 20a a 202 -0.05062363 Energy: -262.65277256 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.817881111230 Nuclear energy 208.27029309 Kinetic energy 262.60774365 One electron energy -767.68910065 Two electron energy 296.60092645 Virial ratio 2.00080020 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.70428313 Dipole moment /Debye 0.00000000 0.00000000 -4.33157192 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -262.652772558849 Nuclear energy 208.27029309 Kinetic energy 262.44903451 One electron energy -767.44690601 Two electron energy 296.52384037 Virial ratio 2.00077630 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.54609307 Dipole moment /Debye 0.00000000 0.00000000 -1.38793923 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> -1.704283132400 au = -4.331571923644 Debye !MCSCF expec <1.4|DMZ|1.4> -0.546093072846 au = -1.387939232083 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.62789 5 1 s 0.99939 2.1 2.00000 -11.26211 3 1 s 0.99961 3.1 2.00000 -11.24778 1 1 s 0.99995 4.1 2.00000 -1.35017 3 2 s 0.35455 5 2 s 0.79038 5.1 2.00000 -1.09708 1 2 s 0.79543 3 2 s 0.32625 5 2 s -0.27929 6.1 2.00000 -0.87708 1 2 s -0.32541 1 1 py 0.25013 3 2 s 0.58685 5 1 py 0.50064 7 1 s 0.36754 7.1 2.00000 -0.70289 1 1 pz 0.61517 3 1 pz -0.28939 3 1 py -0.35093 7 1 s -0.31737 9 1 s -0.57171 9 3 s 0.25779 8.1 2.00000 -0.68783 1 1 py -0.52936 3 1 pz 0.47101 5 1 py 0.52880 7 1 s -0.30470 9.1 2.00000 -0.54573 1 1 py 0.69085 3 1 py -0.46892 7 1 s -0.56732 7 3 s 0.30708 9 1 s 0.42803 10.1 1.93262 -0.52836 5 2 s 0.31710 5 1 pz 0.71531 5 1 py 0.43258 1.2 1.95071 -0.57962 1 1 px 0.27406 3 1 px 0.41274 5 1 px 0.65603 2.2 1.90057 -0.39628 1 1 px 0.70588 5 1 px -0.46114 3.2 0.50437 0.06087 1 1 px -0.40549 3 1 px 0.84032 5 1 px -0.42272 1.3 2.00000 -15.62706 5 1 s 0.99899 2.3 2.00000 -11.26213 3 1 s 1.00027 3.3 2.00000 -11.24643 1 1 s 0.99977 4.3 2.00000 -1.11372 3 2 s 0.65965 5 2 s 0.59557 7 3 s -0.40668 9 3 s 0.31016 5.3 2.00000 -0.88969 1 2 s -0.59464 1 1 py -0.28883 3 2 s -0.25302 3 1 pz 0.46455 5 2 s 0.41467 9 1 s -0.34508 6.3 2.00000 -0.65379 1 2 s -0.34139 3 2 s 0.31221 3 4 s 0.31574 3 1 py 0.49784 5 2 s -0.28844 7 1 s 0.67690 9 1 s -0.46162 7.3 2.00000 -0.58262 1 4 s -0.30478 1 5 s -0.25392 1 1 pz 0.60729 3 1 py -0.45482 3 1 pz -0.33090 7 1 s -0.37561 9 1 s -0.60709 9 3 s 0.37995 8.3 1.56313 -0.34546 1 5 s 0.35399 3 5 s -0.35524 3 1 pz -0.37303 5 2 s 0.46220 5 5 s 0.49069 5 1 pz 0.81036 9 3 s -0.35244 1.4 1.89083 -0.37998 1 1 px 0.25791 3 1 px 0.67917 5 1 px 0.50124 2.4 0.19491 0.08491 1 1 px -0.72721 5 1 px 0.81821 3.4 0.06287 0.35853 1 1 px 0.89374 3 1 px -0.74793 5 1 px 0.63063 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 ============================= 2 220 2 200 0.92153889 2 222 2 000 -0.14046240 2 200 2 220 -0.13728168 2 220 2 ba0 0.09402157 2 220 2 ab0 -0.09402157 2 2ab 2 ba0 0.08691608 2 2ba 2 ab0 0.08691608 2 2ba 2 ba0 -0.06952526 2 2ab 2 ab0 -0.06952526 2 020 2 220 -0.06438302 2 a2b 2 b0a -0.05632074 2 b2a 2 a0b -0.05632074 2 ba0 2 2ab 0.05160035 2 ab0 2 2ba 0.05160035 Energy: -262.81788111 CI Coefficients of symmetry 4 ============================= 2 22a a 200 0.86313515 a 220 2 2a0 0.28231384 2 22a a ab0 0.12404947 a 220 2 20a 0.11745149 2 20a a 220 -0.10646658 2 22b a aa0 -0.10190085 2 22a a 020 -0.09441311 2 22b a a0a -0.08719045 2 2a0 a 220 -0.08713559 2 2a0 a 2ba -0.08127573 a 2ba 2 2a0 0.07300723 a b2a 2 2a0 -0.07019446 2 a22 a 200 0.07013203 2 22a a ba0 -0.05942290 a 2aa 2 2b0 -0.05697821 2 2a2 a ab0 0.05469697 2 22a a a0b 0.05313523 2 2a2 a ba0 -0.05255738 2 2b0 a 2aa 0.05220793 a 200 2 22a -0.05025997 Energy: -262.65277256 ********************************************************************************************************************************** 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 * 62.83 12.34 50.36 0.01 REAL TIME * 72.42 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: 224 conf 320 CSFs N elec internal: 20454 conf 46746 CSFs N-1 el internal: 35586 conf 148302 CSFs N-2 el internal: 22187 conf 143486 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: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 3 1 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.81788111 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 148302 Number of internal configurations: 12090 Number of singly external configurations: 12620970 Number of doubly external configurations: 4848196 Total number of contracted configurations: 17481256 Total number of uncontracted configurations: 2247784914 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.50D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50726572 Zeroth-order valence energy: -21.48095332 Zeroth-order total energy: -134.71792596 First-order energy: -128.09995516 Diagonal Coupling coefficients finished. Storage: 9513883 words, CPU-Time: 0.37 seconds. Energy denominators for pairs finished in 0 passes. Storage: 739346 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 1.06753648 -0.02026094 -262.83814206 -0.02026094 -0.87560146 0.68D-01 0.17D+00 10.12 2 1 1 1.23806832 -0.94695312 -263.76483423 -0.92669218 0.00110632 0.23D-03 0.17D-03 32.21 3 1 1 1.23747690 -0.94770753 -263.76558864 -0.00075441 -0.00070562 0.34D-05 0.49D-06 53.83 4 1 1 1.23759161 -0.94774900 -263.76563011 -0.00004147 0.00001253 0.51D-07 0.11D-07 75.83 5 1 1 1.23759102 -0.94774891 -263.76563003 0.00000008 -0.00000583 0.12D-08 0.13D-09 99.92 Energies without level shift correction: 5 1 1 1.23759102 -0.87647161 -263.69435272 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00417251 0.00189339 Space S -0.16582899 0.06658156 Space P -0.70647011 0.16911606 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.8% S 6.1% 4.6% P 0.2% 78.2% 0.7% Initialization: 7.3% Other: 1.0% Total CPU: 99.9 seconds ===================================== gnormi= 1.00189339 gnorms= 0.06658156 gnormp= 0.16911606 gnorm= 1.23759102 ecorri= -0.00417251 ecorrs= -0.16582899 ecorrp= -0.70647011 ecorr= -0.94774891 Reference coefficients greater than 0.0500000 ============================================= 222222222022222200 0.9215389 22222222/\22222/\0 -0.1564412 222222222222222000 -0.1404630 222222220022222220 -0.1372820 222222222022222/\0 -0.1329662 2222222/\0222222/\ -0.0843442 2222222/2/22222\0\ 0.0732921 2222222/2\22222/0\ 0.0703263 22222222/\22222200 -0.0702011 2222222/2\22222/\0 0.0685291 222222202022222220 -0.0643829 2222222200222222/\ 0.0639797 2222222/2\22222200 0.0634591 2222222/\022222220 -0.0630406 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 0.00189339 -0.00417249 0.93872554 Singles 0.06658156 -0.16582918 -0.35862961 Pairs 0.16911606 -0.70647018 -1.52784484 Total 1.23759102 -0.87647185 -0.94774891 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.81788111 Nuclear energy 208.27029309 Kinetic energy 263.12547235 One electron energy -767.23403631 Two electron energy 295.19811320 Virial quotient -1.00243290 Correlation energy -0.94774891 !RSPT2 STATE 1.1 Energy -263.765630026059 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.60116175 Dipole moment /Debye 0.00000000 0.00000000 -4.06948068 !RSPT expec <1.1|H|1.1> -263.597836315142 Correlation energy -0.96526628 !RSPT3 STATE 1.1 Energy -263.783147392354 ********************************************************************************************************************************** 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 * 482.68 419.84 12.34 50.36 0.01 REAL TIME * 497.72 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: 4 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 176 conf 384 CSFs N elec internal: 20073 conf 72657 CSFs N-1 el internal: 33496 conf 257736 CSFs N-2 el internal: 18195 conf 274486 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: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 3 1 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: 17 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.65277256 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.38D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 257736 Number of internal configurations: 18054 Number of singly external configurations: 21741504 Number of doubly external configurations: 4848196 Total number of contracted configurations: 26607754 Total number of uncontracted configurations: 4304652956 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.53D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50726572 Zeroth-order valence energy: -20.83604248 Zeroth-order total energy: -134.07301511 First-order energy: -128.57975744 Diagonal Coupling coefficients finished. Storage:10236768 words, CPU-Time: 0.52 seconds. Energy denominators for pairs finished in 0 passes. Storage: 812566 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 1.08594517 -0.02578355 -262.67855611 -0.02578355 -0.89896565 0.86D-01 0.17D+00 5.07 2 1 1 1.26084111 -0.97973378 -263.63250634 -0.95395023 0.00125293 0.41D-03 0.16D-03 44.02 3 1 1 1.26086691 -0.98082058 -263.63359314 -0.00108680 -0.00084252 0.79D-05 0.62D-06 82.37 4 1 1 1.26097836 -0.98086455 -263.63363711 -0.00004397 0.00001392 0.23D-06 0.17D-07 119.64 5 1 1 1.26098940 -0.98086807 -263.63364063 -0.00000353 -0.00000933 0.12D-07 0.47D-09 160.55 6 1 1 1.26098974 -0.98086818 -263.63364074 -0.00000011 0.00000033 0.64D-09 0.24D-10 201.59 7 1 1 1.26099018 -0.98086831 -263.63364087 -0.00000013 -0.00000020 0.44D-10 0.15D-11 242.59 Energies without level shift correction: 7 1 1 1.26099018 -0.90257126 -263.55534382 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00580754 0.00414233 Space S -0.19079066 0.08495612 Space P -0.70597306 0.17189173 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.1% S 5.1% 6.6% P 0.1% 85.4% 0.5% Initialization: 0.4% Other: 0.8% Total CPU: 242.6 seconds ===================================== gnormi= 1.00414233 gnorms= 0.08495612 gnormp= 0.17189173 gnorm= 1.26099018 ecorri= -0.00580754 ecorrs= -0.19079066 ecorrp= -0.70597306 ecorr= -0.98086831 Reference coefficients greater than 0.0500000 ============================================= 222222222/2222/200 0.8631349 222222/220222222/0 0.2823145 222222222/2222//\0 0.1432399 222222/2202222220/ 0.1174516 222222220/2222/220 -0.1064667 222222222/2222\//0 0.0984114 222222222/2222/020 -0.0944129 22222222/02222/220 -0.0871362 22222222/02222/2\/ -0.0849273 222222222/2222\/0/ 0.0739100 2222222/222222/200 0.0701317 222222/2//222222\0 -0.0657929 22222222/22222//\0 0.0631586 222222222/2222//0\ 0.0613551 222222/2\/222222/0 0.0611887 222222/\2/222222/0 -0.0563266 2222222/\/2222/2/\ -0.0545409 222222//2/222222\0 0.0510233 222222220/2222/2/\ 0.0509976 222222222/2222/0/\ -0.0508828 222222/2002222222/ -0.0502602 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00414233 -0.00580754 0.96824563 Singles 0.08495612 -0.19079066 -0.41468308 Pairs 0.17189173 -0.70597305 -1.53443086 Total 1.26099018 -0.90257126 -0.98086831 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.65277256 Nuclear energy 208.27029309 Kinetic energy 263.07069753 One electron energy -766.96685009 Two electron energy 295.06291614 Virial quotient -1.00213989 Correlation energy -0.98086831 !RSPT2 STATE 1.4 Energy -263.633640868945 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.63938489 Dipole moment /Debye 0.00000000 0.00000000 -1.62504786 !RSPT expec <1.4|H|1.4> -263.427510605878 Correlation energy -0.97693708 !RSPT3 STATE 1.4 Energy -263.629709642135 ********************************************************************************************************************************** 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 * 1228.82 746.14 419.84 12.34 50.36 0.01 REAL TIME * 1251.62 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: 224 conf 320 CSFs N elec internal: 20454 conf 46746 CSFs N-1 el internal: 35586 conf 148302 CSFs N-2 el internal: 22187 conf 143486 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: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 3 1 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.81788111 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 148302 Number of internal configurations: 12090 Number of singly external configurations: 12620970 Number of doubly external configurations: 4848196 Total number of contracted configurations: 17481256 Total number of uncontracted configurations: 2247784914 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.50D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50726572 Zeroth-order valence energy: -14.11645621 Zeroth-order total energy: -127.35342884 First-order energy: -135.46445227 Diagonal Coupling coefficients finished. Storage: 9513883 words, CPU-Time: 0.30 seconds. Energy denominators for pairs finished in 0 passes. Storage: 739346 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 1.06271537 -0.01881461 -262.83669572 -0.01881461 -0.86934334 0.63D-01 0.17D+00 3.26 2 1 1 1.23254872 -0.93932130 -263.75720242 -0.92050669 0.00087963 0.17D-03 0.16D-03 25.70 3 1 1 1.23194523 -0.93998434 -263.75786545 -0.00066303 -0.00063352 0.23D-05 0.37D-06 47.19 4 1 1 1.23205321 -0.94002221 -263.75790332 -0.00003787 0.00000710 0.22D-07 0.73D-08 69.16 5 1 1 1.23205249 -0.94002205 -263.75790316 0.00000016 -0.00000454 0.42D-09 0.61D-10 92.17 6 1 1 1.23205304 -0.94002221 -263.75790332 -0.00000016 0.00000009 0.78D-11 0.14D-11 115.40 Energies without level shift correction: 6 1 1 1.23205304 -0.87040630 -263.68828741 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00405503 0.00177535 Space S -0.16134456 0.06216145 Space P -0.70500671 0.16811624 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.4% S 6.5% 4.9% P 0.1% 84.6% 0.8% Initialization: 0.6% Other: 1.0% Total CPU: 115.4 seconds ===================================== gnormi= 1.00177535 gnorms= 0.06216145 gnormp= 0.16811624 gnorm= 1.23205304 ecorri= -0.00405503 ecorrs= -0.16134456 ecorrp= -0.70500671 ecorr= -0.94002221 Reference coefficients greater than 0.0500000 ============================================= 222222222022222200 0.9215389 22222222/\22222/\0 -0.1564412 222222222222222000 -0.1404630 222222220022222220 -0.1372820 222222222022222/\0 -0.1329662 2222222/\0222222/\ -0.0843442 2222222/2/22222\0\ 0.0732921 2222222/2\22222/0\ 0.0703263 22222222/\22222200 -0.0702011 2222222/2\22222/\0 0.0685291 222222202022222220 -0.0643829 2222222200222222/\ 0.0639797 2222222/2\22222200 0.0634591 2222222/\022222220 -0.0630406 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 0.00177535 -0.00405503 0.93126344 Singles 0.06216145 -0.16134452 -0.34849806 Pairs 0.16811624 -0.70500669 -1.52278759 Total 1.23205304 -0.87040624 -0.94002221 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.81788111 Nuclear energy 208.27029309 Kinetic energy 263.12968551 One electron energy -767.24462579 Two electron energy 295.21642938 Virial quotient -1.00238748 Correlation energy -0.94002221 !RSPT2 STATE 1.1 Energy -263.757903324395 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.61802361 Dipole moment /Debye 0.00000000 0.00000000 -4.11233646 !RSPT expec <1.1|H|1.1> -263.601076999578 Correlation energy -0.96493884 !RSPT3 STATE 1.1 Energy -263.782819951787 ********************************************************************************************************************************** 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 * 1665.75 436.93 746.14 419.84 12.34 50.36 0.01 REAL TIME * 1692.97 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: 4 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 176 conf 384 CSFs N elec internal: 20073 conf 72657 CSFs N-1 el internal: 33496 conf 257736 CSFs N-2 el internal: 18195 conf 274486 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: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 3 1 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: 17 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.65277256 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.38D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 257736 Number of internal configurations: 18054 Number of singly external configurations: 21741504 Number of doubly external configurations: 4848196 Total number of contracted configurations: 26607754 Total number of uncontracted configurations: 4304652956 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.53D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50726572 Zeroth-order valence energy: -13.74571954 Zeroth-order total energy: -126.98269218 First-order energy: -135.67008038 Diagonal Coupling coefficients finished. Storage:10236768 words, CPU-Time: 0.43 seconds. Energy denominators for pairs finished in 0 passes. Storage: 812566 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 1.07211843 -0.02163553 -262.67440809 -0.02163553 -0.88165392 0.72D-01 0.17D+00 4.75 2 1 1 1.24316138 -0.95694745 -263.60972001 -0.93531192 0.00089333 0.24D-03 0.13D-03 42.58 3 1 1 1.24286782 -0.95771388 -263.61048643 -0.00076643 -0.00065872 0.27D-05 0.33D-06 79.02 4 1 1 1.24296933 -0.95775030 -263.61052286 -0.00003643 0.00000501 0.32D-07 0.64D-08 114.34 5 1 1 1.24297163 -0.95775106 -263.61052362 -0.00000076 -0.00000516 0.63D-09 0.52D-10 149.70 6 1 1 1.24297219 -0.95775123 -263.61052379 -0.00000017 0.00000005 0.13D-10 0.13D-11 184.90 Energies without level shift correction: 6 1 1 1.24297219 -0.88485957 -263.53763213 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00505196 0.00288560 Space S -0.17902587 0.07162773 Space P -0.70078174 0.16845887 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.4% S 5.6% 7.0% P 0.1% 84.1% 0.5% Initialization: 0.5% Other: 0.8% Total CPU: 184.9 seconds ===================================== gnormi= 1.00288560 gnorms= 0.07162773 gnormp= 0.16845887 gnorm= 1.24297219 ecorri= -0.00505196 ecorrs= -0.17902587 ecorrp= -0.70078174 ecorr= -0.95775123 Reference coefficients greater than 0.0500000 ============================================= 222222222/2222/200 0.8631349 222222/220222222/0 0.2823145 222222222/2222//\0 0.1432399 222222/2202222220/ 0.1174516 222222220/2222/220 -0.1064667 222222222/2222\//0 0.0984114 222222222/2222/020 -0.0944129 22222222/02222/220 -0.0871362 22222222/02222/2\/ -0.0849273 222222222/2222\/0/ 0.0739100 2222222/222222/200 0.0701317 222222/2//222222\0 -0.0657929 22222222/22222//\0 0.0631586 222222222/2222//0\ 0.0613551 222222/2\/222222/0 0.0611887 222222/\2/222222/0 -0.0563266 2222222/\/2222/2/\ -0.0545409 222222//2/222222\0 0.0510233 222222220/2222/2/\ 0.0509976 222222222/2222/0/\ -0.0508828 222222/2002222222/ -0.0502602 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00288560 -0.00505196 0.94681490 Singles 0.07162773 -0.17902581 -0.38754673 Pairs 0.16845887 -0.70078172 -1.51701939 Total 1.24297219 -0.88485949 -0.95775123 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.65277256 Nuclear energy 208.27029309 Kinetic energy 263.06062069 One electron energy -767.00130963 Two electron energy 295.12049276 Virial quotient -1.00209040 Correlation energy -0.95775123 !RSPT2 STATE 1.4 Energy -263.610523788035 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.62223687 Dipole moment /Debye 0.00000000 0.00000000 -1.58146479 !RSPT expec <1.4|H|1.4> -263.437755652457 Correlation energy -0.97571214 !RSPT3 STATE 1.4 Energy -263.628484695092 ********************************************************************************************************************************** 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 * 2340.32 674.56 436.93 746.14 419.84 12.34 50.36 0.01 REAL TIME * 2373.96 SEC DISK USED * 9.71 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.628484695092 RS3 RS3 RS3 RS3 MULTI -263.62848470 -263.78281995 -263.62970964 -263.78314739 -262.65277256 ********************************************************************************************************************************** Molpro calculation terminated