Working directory : /state/partition2/1196301/molpro.wx4QrlwnAs/ Global scratch directory : /state/partition2/1196301/molpro.wx4QrlwnAs/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1196301/molpro.wx4QrlwnAs/ 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(6,9)/aug-cc-pVTZ 1A1,2B2(pi,pi*) calculation adding 3 3px memory,2000,m file,2,pyrid_sa2cas9_avtz_b2.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,10,5,8,4 closed,10,0,8,0 wf,42,1,0 wf,42,3,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,3,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,3,0} 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 * pyridazine, CASPT3(6,9)/aug-cc-pVTZ 1A1,2B2(pi,pi*) calculation adding 64 bit serial version DATE: 25-Jan-22 TIME: 11:12:15 ********************************************************************************************************************************** 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_sa2cas9_avtz_b2.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) = -1.68786006 -2.33019378 _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) = -262.82747474 -262.55026829 _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) = 2.60857776 2.60857776 _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 = 0.53438502 _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 0.00 REAL TIME * 0.39 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: 11.07 SEC, REAL TIME: 14.71 SEC SORT2 READ 580324976. AND WROTE 587928924. INTEGRALS IN 12842 RECORDS. CPU TIME: 6.41 SEC, REAL TIME: 8.40 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 * 50.08 49.97 0.00 REAL TIME * 58.59 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: 9 ( 0 5 0 4 ) Number of external orbitals: 341 ( 112 57 114 58 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 1280 (3536 determinants, 7056 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=3 Number of states: 1 Number of CSFs: 1240 (3520 determinants, 7056 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: 2549 ( 0 closed/active, 2032 closed/virtual, 0 active/active, 517 active/virtual ) Total number of variables: 9605 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 24 56 0 -262.68887151 -262.68887151 -0.00000000 0.00003258 0.00000001 0.00000002 0.13E-03 7.66 CONVERGENCE REACHED! Final gradient: 0.00000002 ( 0.19E-07) Final energy: -262.68887151 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 1 1 s 0.98330 3.1 2.00000 0.00000 3 1 s 0.98277 4.1 2.00000 0.00000 3 2 s 0.38155 5 2 s 0.77129 5.1 2.00000 0.00000 1 2 s 0.79774 3 2 s 0.28244 5 2 s -0.33337 6.1 2.00000 0.00000 1 2 s -0.31870 1 1 py 0.27791 3 2 s 0.62195 5 1 py 0.38754 7 1 s 0.37632 7.1 2.00000 0.00000 1 1 pz 0.47857 1 1 py -0.28445 3 1 py -0.42168 7 1 s -0.39501 9 1 s -0.52387 8.1 2.00000 0.00000 1 1 pz -0.34743 1 1 py -0.47374 3 1 pz 0.58383 5 1 pz -0.30650 5 1 py 0.48054 9.1 2.00000 0.00000 1 1 py 0.61694 3 1 py -0.37050 5 1 pz -0.45122 7 1 s -0.39414 7 3 s 0.26706 9 1 s 0.48573 9 3 s -0.25439 10.1 2.00000 0.00000 1 1 py 0.28781 3 1 py -0.30416 5 1 pz 0.44519 5 1 py 0.61922 7 1 s -0.46195 1.2 1.00000 0.00000 3 1 px 0.39295 5 1 px 0.71582 2.2 1.00000 0.00000 1 1 px 0.77243 5 1 px -0.25650 3.2 1.00000 0.00000 1 1 px -0.37285 3 1 px 0.86289 5 1 px -0.49619 4.2 1.00000 0.00000 5 1 px 1.05073 5 3 px -0.66556 5.2 1.00000 0.00000 1 2 d2- 0.28165 3 1 px -0.31845 3 3 px 0.27538 3 2 d1+ -0.30694 5 2 d2- -0.31507 1.3 2.00000 0.00000 5 1 s 0.99889 2.3 2.00000 0.00000 1 1 s 0.95281 3 1 s 0.30511 3.3 2.00000 0.00000 1 1 s -0.30487 3 1 s 0.95331 4.3 2.00000 0.00000 1 2 s 0.25036 3 2 s 0.69003 5 2 s 0.54825 7 3 s -0.41237 9 3 s 0.28901 5.3 2.00000 0.00000 1 2 s -0.59263 1 1 py -0.28568 3 1 pz 0.46822 5 2 s 0.45016 9 1 s -0.35653 6.3 2.00000 0.00000 1 2 s -0.33506 1 5 s -0.27293 1 1 pz 0.25467 3 2 s 0.33776 3 4 s 0.27856 3 1 py 0.45385 5 2 s -0.32804 7 1 s 0.64095 9 1 s -0.49982 7.3 2.00000 0.00000 1 4 s -0.27447 1 5 s -0.27369 1 1 pz 0.57305 3 5 s 0.25931 3 1 py -0.51630 3 1 pz -0.27483 7 1 s -0.43665 9 1 s -0.54178 9 3 s 0.42849 8.3 2.00000 0.00000 1 5 s 0.34474 3 5 s -0.34309 3 1 pz -0.43010 5 2 s 0.42971 5 5 s 0.55274 5 1 pz 0.77048 9 3 s -0.27366 1.4 1.00000 0.00000 1 1 px 0.35842 3 1 px 0.68497 5 1 px 0.40031 2.4 1.00000 0.00000 1 1 px -0.43269 5 1 px 0.87284 3.4 1.00000 0.00000 1 1 px 0.96421 1 3 px 0.25574 3 1 px -0.73490 5 1 px 0.47373 4.4 1.00000 0.00000 1 1 px -0.57207 1 3 px 0.30412 1 4 px 0.68258 3 2 d1+ -0.27044 3 3 d1+ -0.29269 5 1 px 0.94048 5 3 px -0.73367 5 4 px -0.80775 CI Coefficients of symmetry 1 ============================= 22000 2000 0.92253325 22200 0000 -0.13237435 22000 ab00 0.09948154 22000 ba00 -0.09948154 20000 2200 -0.09458164 02000 2200 -0.08986941 b2a00 ab00 -0.06517172 a2b00 ba00 -0.06517172 20000 2ba0 -0.06372304 20000 2ab0 0.06372304 20000 2020 -0.06326790 22000 0200 -0.06003706 2ba00 2000 -0.05991935 2ab00 2000 0.05991935 2ba00 ba00 -0.05928032 2ab00 ab00 -0.05928032 2ba00 ab00 0.05631195 2ab00 ba00 0.05631195 ba000 2200 0.05563618 ab000 2200 -0.05563618 Energy: -262.82747470 CI Coefficients of symmetry 3 ============================= 2b000 2a00 -0.56828524 2a000 2b00 0.56828524 22a00 b000 0.21323072 22b00 a000 -0.21323072 2b000 a200 -0.20142069 2a000 b200 0.20142069 20a00 2b00 -0.13075251 20b00 2a00 0.13075251 22b00 0a00 -0.09852637 22a00 0b00 0.09852637 aba00 2b00 -0.08062898 bab00 2a00 -0.08062898 b2000 2a00 -0.06940428 a2000 2b00 0.06940428 a2000 20b0 -0.06419827 b2000 20a0 0.06419827 2a200 b000 -0.06268084 2b200 a000 0.06268084 baa00 2b00 0.06154071 abb00 2a00 0.06154071 2b200 0a00 0.05904256 2a200 0b00 -0.05904256 Energy: -262.55026833 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.827474697981 Nuclear energy 208.27029309 Kinetic energy 262.55627485 One electron energy -767.83290882 Two electron energy 296.73514103 Virial ratio 2.00103292 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.68786158 Dipole moment /Debye 0.00000000 0.00000000 -4.28983524 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -262.550268330716 Nuclear energy 208.27029309 Kinetic energy 262.92128706 One electron energy -767.23104600 Two electron energy 296.41048458 Virial ratio 1.99858886 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -2.33020853 Dipole moment /Debye 0.00000000 0.00000000 -5.92241138 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> -1.687861583655 au = -4.289835243786 Debye !MCSCF expec <1.3|DMZ|1.3> -2.330208525142 au = -5.922411383331 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMY|1.3> 0.534374182588 au = 1.358154734982 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.57734 5 1 s 0.99931 2.1 2.00000 -11.28017 1 1 s 0.98330 3.1 2.00000 -11.27695 3 1 s 0.98277 4.1 2.00000 -1.33030 3 2 s 0.38155 5 2 s 0.77129 5.1 2.00000 -1.11800 1 2 s 0.79774 3 2 s 0.28244 5 2 s -0.33337 6.1 2.00000 -0.88407 1 2 s -0.31870 1 1 py 0.27791 3 2 s 0.62195 5 1 py 0.38754 7 1 s 0.37632 7.1 2.00000 -0.73461 1 1 pz 0.47857 1 1 py -0.28445 3 1 py -0.42168 7 1 s -0.39501 9 1 s -0.52387 8.1 2.00000 -0.69593 1 1 pz -0.34743 1 1 py -0.47374 3 1 pz 0.58383 5 1 pz -0.30650 5 1 py 0.48054 9.1 2.00000 -0.59005 1 1 py 0.61694 3 1 py -0.37050 5 1 pz -0.45122 7 1 s -0.39414 7 3 s 0.26706 9 1 s 0.48573 9 3 s -0.25439 10.1 2.00000 -0.46735 1 1 py 0.28781 3 1 py -0.30416 5 1 pz 0.44519 5 1 py 0.61922 7 1 s -0.46195 1.2 1.88207 -0.54544 1 1 px 0.29221 3 1 px 0.43125 5 1 px 0.60613 2.2 1.53889 -0.35017 1 1 px 0.70808 5 1 px -0.46076 3.2 0.16991 0.11461 1 1 px -0.38171 3 1 px 0.87531 5 1 px -0.39634 4.2 0.00954 0.68198 5 1 px 1.08430 5 3 px -0.66075 5.2 0.00308 0.90735 1 2 d2- 0.27754 3 1 px -0.31507 3 3 px 0.27763 3 2 d1+ -0.29949 5 2 d2- -0.31819 1.3 2.00000 -15.57659 5 1 s 0.99889 2.3 2.00000 -11.27897 1 1 s 0.95281 3 1 s 0.30509 3.3 2.00000 -11.27689 1 1 s -0.30485 3 1 s 0.95331 4.3 2.00000 -1.10692 1 2 s 0.25036 3 2 s 0.69003 5 2 s 0.54825 7 3 s -0.41237 9 3 s 0.28901 5.3 2.00000 -0.90349 1 2 s -0.59263 1 1 py -0.28568 3 1 pz 0.46822 5 2 s 0.45016 9 1 s -0.35653 6.3 2.00000 -0.66746 1 2 s -0.33506 1 5 s -0.27293 1 1 pz 0.25467 3 2 s 0.33776 3 4 s 0.27856 3 1 py 0.45385 5 2 s -0.32804 7 1 s 0.64095 9 1 s -0.49982 7.3 2.00000 -0.60503 1 4 s -0.27447 1 5 s -0.27369 1 1 pz 0.57305 3 5 s 0.25931 3 1 py -0.51630 3 1 pz -0.27483 7 1 s -0.43665 9 1 s -0.54178 9 3 s 0.42849 8.3 2.00000 -0.39083 1 5 s 0.34474 3 5 s -0.34309 3 1 pz -0.43010 5 2 s 0.42971 5 5 s 0.55274 5 1 pz 0.77048 9 3 s -0.27366 1.4 1.79432 -0.35960 1 1 px 0.33440 3 1 px 0.68594 5 1 px 0.42264 2.4 0.52292 0.02311 1 1 px -0.57380 5 1 px 0.66467 3.4 0.06816 0.35401 1 1 px 0.90051 3 1 px -0.74799 5 1 px 0.57113 4.4 0.01111 0.69602 1 1 px -0.56626 1 3 px 0.31045 1 4 px 0.66239 3 2 d1+ -0.26390 3 3 d1+ -0.28141 5 1 px 1.04136 5 3 px -0.71277 5 4 px -0.78157 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 ============================= 22000 2000 0.93178192 20000 2200 -0.13608880 22200 0000 -0.13224707 2ba00 ab00 0.07911363 2ab00 ba00 0.07911363 2ab00 ab00 -0.07356831 2ba00 ba00 -0.07356831 22000 0200 -0.05955242 22000 ab00 0.05941835 22000 ba00 -0.05941835 b2a00 a0b0 -0.05658835 a2b00 b0a0 -0.05658835 ba000 2ab0 0.05443425 ab000 2ba0 0.05443425 Energy: -262.82747470 CI Coefficients of symmetry 3 ============================= 2b000 2a00 -0.49183423 2a000 2b00 0.49183423 a2000 2b00 0.23365010 b2000 2a00 -0.23365010 22a00 b000 0.22029924 22b00 a000 -0.22029924 2a000 b200 0.21621691 2b000 a200 -0.21621691 20b00 2a00 0.16489770 20a00 2b00 -0.16489770 2b000 20a0 -0.15206326 2a000 20b0 0.15206326 22b00 0a00 -0.09043832 22a00 0b00 0.09043832 02b00 2a00 -0.06731028 02a00 2b00 0.06731028 2a200 b000 -0.05820651 2b200 a000 0.05820651 2b000 a020 0.05350428 2a000 b020 -0.05350428 2b200 0a00 0.05256360 2a200 0b00 -0.05256360 Energy: -262.55026833 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2980.16 500 700 610 900 950 970 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 * 63.32 13.24 49.97 0.00 REAL TIME * 72.96 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: 7 Maximum number of spin couplings: 132 Reference space: 790 conf 1280 CSFs N elec internal: 255948 conf 986832 CSFs N-1 el internal: 199242 conf 1193346 CSFs N-2 el internal: 72618 conf 631986 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: 12 Number of core orbitals: 6 ( 3 0 3 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 5 0 4 ) Number of external orbitals: 341 ( 112 57 114 58 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 4.95 sec, npass= 1 Memory used: 8.40 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.82747470 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.45D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1193346 Number of internal configurations: 457468 Number of singly external configurations: 72561382 Number of doubly external configurations: 6427442 Total number of contracted configurations: 79446292 Total number of uncontracted configurations:10042828296 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.25D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50775420 Zeroth-order valence energy: -21.38598280 Zeroth-order total energy: -134.62344392 First-order energy: -128.20403078 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 16.08 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4768231 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 1.07647957 -0.02294387 -262.85041857 -0.02294387 -0.86480070 0.76D-01 0.16D+00 182.09 2 1 1 1.23522054 -0.93646735 -263.76394205 -0.91352348 0.00289771 0.26D-03 0.38D-03 398.09 3 1 1 1.23400251 -0.93792855 -263.76540325 -0.00146119 -0.00129475 0.10D-04 0.29D-05 606.80 4 1 1 1.23421303 -0.93802601 -263.76550071 -0.00009746 0.00005637 0.11D-06 0.27D-06 817.38 5 1 1 1.23421623 -0.93802798 -263.76550268 -0.00000197 -0.00002697 0.12D-07 0.37D-08 1028.94 6 1 1 1.23421984 -0.93802911 -263.76550381 -0.00000113 0.00000128 0.22D-09 0.43D-09 1237.55 7 1 1 1.23422018 -0.93802920 -263.76550390 -0.00000009 -0.00000081 0.25D-10 0.10D-10 1450.36 Energies without level shift correction: 7 1 1 1.23422018 -0.86776315 -263.69523785 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00988347 0.00401600 Space S -0.19928477 0.07451379 Space P -0.65859491 0.15569038 ===================================== Analysis of CPU times by interactions ===================================== I S P I 10.0% S 8.8% 5.4% P 0.0% 72.9% 0.1% Initialization: 1.8% Other: 1.0% Total CPU: 1450.4 seconds ===================================== gnormi= 1.00401600 gnorms= 0.07451379 gnormp= 0.15569038 gnorm= 1.23422018 ecorri= -0.00988347 ecorrs= -0.19928477 ecorrp= -0.65859491 ecorr= -0.93802920 Reference coefficients greater than 0.0500000 ============================================= 222222222000222222000 0.9317819 22222222/\0022222/\00 -0.1526818 222222220000222222200 -0.1360884 222222222200222220000 -0.1322476 2222222/\000222222/\0 -0.0905672 22222222200022222/\00 0.0840300 2222222/2\0022222/0\0 0.0723061 2222222/2/0022222\0\0 0.0707903 222222222000222220200 -0.0595524 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 0.00401600 -0.00988347 0.91666170 Singles 0.07451379 -0.19928478 -0.43084323 Pairs 0.15569038 -0.65859493 -1.42384766 Total 1.23422018 -0.86776318 -0.93802920 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.82747470 Nuclear energy 208.27029309 Kinetic energy 263.10942436 One electron energy -767.30326457 Two electron energy 295.26746758 Virial quotient -1.00249356 Correlation energy -0.93802920 !RSPT2 STATE 1.1 Energy -263.765503901290 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.72467961 Dipole moment /Debye 0.00000000 0.00000000 -4.38341120 !RSPT expec <1.1|H|1.1> -263.603306221636 Correlation energy -0.95754703 !RSPT3 STATE 1.1 Energy -263.785021723711 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2980.16 500 700 610 900 950 970 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 * 9309.43 9246.11 13.24 49.97 0.00 REAL TIME * 9342.66 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 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 764 conf 1240 CSFs N elec internal: 254700 conf 984924 CSFs N-1 el internal: 196590 conf 1186350 CSFs N-2 el internal: 70590 conf 631866 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: 12 Number of core orbitals: 6 ( 3 0 3 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 5 0 4 ) Number of external orbitals: 341 ( 112 57 114 58 ) 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.55026833 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.24D-03 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1186350 Number of internal configurations: 455878 Number of singly external configurations: 72159190 Number of doubly external configurations: 6427442 Total number of contracted configurations: 79042510 Total number of uncontracted configurations:10040241184 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.25D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50775420 Zeroth-order valence energy: -20.96177954 Zeroth-order total energy: -134.19924066 First-order energy: -128.35102767 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 15.85 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4742197 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 1.09227601 -0.02768280 -262.57795113 -0.02768280 -0.88438144 0.92D-01 0.16D+00 188.64 2 1 1 1.25416716 -0.96224652 -263.51251485 -0.93456372 0.00245176 0.29D-03 0.59D-03 412.92 3 1 1 1.25391680 -0.96452207 -263.51479040 -0.00227554 -0.00175772 0.24D-04 0.60D-05 637.11 4 1 1 1.25416688 -0.96466099 -263.51492932 -0.00013893 0.00008433 0.31D-06 0.10D-05 853.90 5 1 1 1.25418942 -0.96467053 -263.51493887 -0.00000954 -0.00005242 0.77D-07 0.16D-07 1071.03 6 1 1 1.25419644 -0.96467281 -263.51494114 -0.00000228 0.00000293 0.13D-08 0.51D-08 1301.98 7 1 1 1.25419841 -0.96467340 -263.51494174 -0.00000059 -0.00000236 0.54D-09 0.92D-10 1530.32 8 1 1 1.25419875 -0.96467351 -263.51494184 -0.00000011 0.00000012 0.10D-10 0.49D-10 1745.94 Energies without level shift correction: 8 1 1 1.25419875 -0.88841389 -263.43868222 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01025550 0.00450257 Space S -0.21371411 0.09078511 Space P -0.66444428 0.15891108 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.1% S 8.6% 5.3% P 0.0% 74.9% 0.1% Initialization: 1.1% Other: 0.9% Total CPU: 1745.9 seconds ===================================== gnormi= 1.00450257 gnorms= 0.09078511 gnormp= 0.15891108 gnorm= 1.25419875 ecorri= -0.01025550 ecorrs= -0.21371411 ecorrp= -0.66444428 ecorr= -0.96467351 Reference coefficients greater than 0.0500000 ============================================= 22222222/000222222\00 0.6955609 2222222/2000222222\00 0.3304296 222222222/0022222\000 0.3115507 22222222/00022222\200 0.3057755 222222220/00222222\00 -0.2331994 22222222/0002222220\0 0.2150487 222222222/00222220\00 0.1278992 222222202/00222222\00 0.0951904 22222222/20022222\000 -0.0823166 22222222/00022222\020 -0.0756660 22222222/200222220\00 -0.0743371 2222222/200022222\200 0.0638277 2222222/200022222\/\0 0.0558795 22222222/00022222\/0\ 0.0539097 2222222/200022222/\\0 -0.0531408 2222222/0200222222\00 -0.0515658 2222222//\002222220\0 -0.0504759 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 0.00450257 -0.01025550 0.94240169 Singles 0.09078511 -0.21371407 -0.46411774 Pairs 0.15891108 -0.66444413 -1.44295746 Total 1.25419875 -0.88841371 -0.96467351 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.55026833 Nuclear energy 208.27029309 Kinetic energy 263.48884089 One electron energy -766.84372590 Two electron energy 295.05849098 Virial quotient -1.00009906 Correlation energy -0.96467351 !RSPT2 STATE 1.3 Energy -263.514941842089 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -2.25776930 Dipole moment /Debye 0.00000000 0.00000000 -5.73830131 !RSPT expec <1.3|H|1.3> -263.324806283208 Correlation energy -0.97142455 !RSPT3 STATE 1.3 Energy -263.521692876840 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2980.16 500 700 610 900 950 970 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 * 18989.21 9679.78 9246.11 13.24 49.97 0.00 REAL TIME * 19050.11 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: 7 Maximum number of spin couplings: 132 Reference space: 790 conf 1280 CSFs N elec internal: 255948 conf 986832 CSFs N-1 el internal: 199242 conf 1193346 CSFs N-2 el internal: 72618 conf 631986 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: 12 Number of core orbitals: 6 ( 3 0 3 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 5 0 4 ) Number of external orbitals: 341 ( 112 57 114 58 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.82747470 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.45D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1193346 Number of internal configurations: 457468 Number of singly external configurations: 72561382 Number of doubly external configurations: 6427442 Total number of contracted configurations: 79446292 Total number of uncontracted configurations:10042828296 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.25D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50775420 Zeroth-order valence energy: -14.01155660 Zeroth-order total energy: -127.24901772 First-order energy: -135.57845697 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 32.56 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4768231 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 1.07220779 -0.02166234 -262.84913703 -0.02166234 -0.85937813 0.72D-01 0.16D+00 212.25 2 1 1 1.23033720 -0.92972220 -263.75719690 -0.90805986 0.00274427 0.22D-03 0.36D-03 495.37 3 1 1 1.22913641 -0.93111054 -263.75858523 -0.00138834 -0.00123824 0.93D-05 0.27D-05 798.13 4 1 1 1.22933553 -0.93120242 -263.75867712 -0.00009188 0.00005336 0.10D-06 0.24D-06 1082.48 5 1 1 1.22933773 -0.93120400 -263.75867869 -0.00000158 -0.00002515 0.10D-07 0.33D-08 1347.56 6 1 1 1.22934111 -0.93120505 -263.75867975 -0.00000106 0.00000119 0.18D-09 0.35D-09 1586.81 7 1 1 1.22934138 -0.93120512 -263.75867982 -0.00000007 -0.00000073 0.18D-10 0.77D-11 1840.08 Energies without level shift correction: 7 1 1 1.22934138 -0.86240271 -263.68987741 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00968807 0.00381395 Space S -0.19515934 0.07053458 Space P -0.65755529 0.15499284 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.8% S 7.6% 4.6% P 0.0% 75.9% 0.1% Initialization: 1.9% Other: 0.9% Total CPU: 1840.1 seconds ===================================== gnormi= 1.00381395 gnorms= 0.07053458 gnormp= 0.15499284 gnorm= 1.22934138 ecorri= -0.00968807 ecorrs= -0.19515934 ecorrp= -0.65755529 ecorr= -0.93120512 Reference coefficients greater than 0.0500000 ============================================= 222222222000222222000 0.9317819 22222222/\0022222/\00 -0.1526818 222222220000222222200 -0.1360884 222222222200222220000 -0.1322476 2222222/\000222222/\0 -0.0905672 22222222200022222/\00 0.0840300 2222222/2\0022222/0\0 0.0723061 2222222/2/0022222\0\0 0.0707903 222222222000222220200 -0.0595524 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 0.00381395 -0.00968807 0.91028318 Singles 0.07053458 -0.19515935 -0.42145829 Pairs 0.15499284 -0.65755531 -1.42003001 Total 1.22934138 -0.86240273 -0.93120512 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.82747470 Nuclear energy 208.27029309 Kinetic energy 263.10683063 One electron energy -767.32151189 Two electron energy 295.29253898 Virial quotient -1.00247751 Correlation energy -0.93120512 !RSPT2 STATE 1.1 Energy -263.758679821490 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.71783126 Dipole moment /Debye 0.00000000 0.00000000 -4.36600556 !RSPT expec <1.1|H|1.1> -263.606562233230 Correlation energy -0.95776464 !RSPT3 STATE 1.1 Energy -263.785239338435 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2980.16 500 700 610 900 950 970 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 * 29209.73 10220.52 9679.78 9246.11 13.24 49.97 0.00 REAL TIME * 29310.05 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 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 764 conf 1240 CSFs N elec internal: 254700 conf 984924 CSFs N-1 el internal: 196590 conf 1186350 CSFs N-2 el internal: 70590 conf 631866 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: 12 Number of core orbitals: 6 ( 3 0 3 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 5 0 4 ) Number of external orbitals: 341 ( 112 57 114 58 ) 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.55026833 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.24D-03 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1186350 Number of internal configurations: 455878 Number of singly external configurations: 72159190 Number of doubly external configurations: 6427442 Total number of contracted configurations: 79042510 Total number of uncontracted configurations:10040241184 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.25D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50775420 Zeroth-order valence energy: -13.89793626 Zeroth-order total energy: -127.13539738 First-order energy: -135.41487095 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 19.17 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4742197 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 1.07695369 -0.02308611 -262.57335444 -0.02308611 -0.86703653 0.77D-01 0.16D+00 208.66 2 1 1 1.23581815 -0.93939065 -263.48965898 -0.91630454 0.00237851 0.23D-03 0.49D-03 461.30 3 1 1 1.23540813 -0.94136323 -263.49163156 -0.00197258 -0.00154311 0.16D-04 0.46D-05 695.13 4 1 1 1.23563056 -0.94148049 -263.49174882 -0.00011726 0.00007358 0.19D-06 0.58D-06 936.10 5 1 1 1.23563949 -0.94148499 -263.49175332 -0.00000450 -0.00004061 0.32D-07 0.79D-08 1175.33 6 1 1 1.23564484 -0.94148669 -263.49175502 -0.00000170 0.00000228 0.46D-09 0.15D-08 1417.25 7 1 1 1.23564556 -0.94148690 -263.49175523 -0.00000021 -0.00000150 0.11D-09 0.24D-10 1665.19 8 1 1 1.23564576 -0.94148696 -263.49175529 -0.00000007 0.00000008 0.18D-11 0.63D-11 1911.98 Energies without level shift correction: 8 1 1 1.23564576 -0.87079323 -263.42106156 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00967820 0.00386042 Space S -0.20062214 0.07558204 Space P -0.66049290 0.15620330 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.1% S 8.2% 5.1% P 0.0% 75.4% 0.1% Initialization: 1.2% Other: 1.0% Total CPU: 1912.0 seconds ===================================== gnormi= 1.00386042 gnorms= 0.07558204 gnormp= 0.15620330 gnorm= 1.23564576 ecorri= -0.00967820 ecorrs= -0.20062214 ecorrp= -0.66049290 ecorr= -0.94148696 Reference coefficients greater than 0.0500000 ============================================= 22222222/000222222\00 0.6955609 2222222/2000222222\00 0.3304296 222222222/0022222\000 0.3115507 22222222/00022222\200 0.3057755 222222220/00222222\00 -0.2331994 22222222/0002222220\0 0.2150487 222222222/00222220\00 0.1278992 222222202/00222222\00 0.0951904 22222222/20022222\000 -0.0823166 22222222/00022222\020 -0.0756660 22222222/200222220\00 -0.0743371 2222222/200022222\200 0.0638277 2222222/200022222\/\0 0.0558795 22222222/00022222\/0\ 0.0539097 2222222/200022222/\\0 -0.0531408 2222222/0200222222\00 -0.0515658 2222222//\002222220\0 -0.0504759 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 0.00386042 -0.00967820 0.92055906 Singles 0.07558204 -0.20062212 -0.43381853 Pairs 0.15620330 -0.66049283 -1.42822749 Total 1.23564576 -0.87079314 -0.94148696 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.55026833 Nuclear energy 208.27029309 Kinetic energy 263.47832184 One electron energy -766.84825170 Two electron energy 295.08620332 Virial quotient -1.00005099 Correlation energy -0.94148696 !RSPT2 STATE 1.3 Energy -263.491755292878 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -2.27341473 Dipole moment /Debye 0.00000000 0.00000000 -5.77806540 !RSPT expec <1.3|H|1.3> -263.334214719190 Correlation energy -0.96868002 !RSPT3 STATE 1.3 Energy -263.518948352219 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2980.16 500 700 610 900 950 970 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 * 39307.34 10097.61 10220.52 9679.78 9246.11 13.24 49.97 0.00 REAL TIME * 39442.80 SEC DISK USED * 9.71 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.518948352219 RS3 RS3 RS3 RS3 MULTI -263.51894835 -263.78523934 -263.52169288 -263.78502172 -262.55026833 ********************************************************************************************************************************** Molpro calculation terminated