Working directory : /state/partition2/1196287/molpro.wAwedczUsg/ Global scratch directory : /state/partition2/1196287/molpro.wAwedczUsg/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1196287/molpro.wAwedczUsg/ 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 1A1,2B2(pi,pi*),3B2(pi,pi*) calculation memory,2000,m file,2,pyrid_sa3cas6_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,10,3,8,3 closed,10,0,8,0 wf,42,1,0 wf,42,3,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,3,0} {RS3,shift=0.3 wf,42,3,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,3,0} {RS3,shift=0.3,ipea=0.25 wf,42,3,0 state,1,2} 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(6,6)/aug-cc-pVTZ 1A1,2B2(pi,pi*),3B2(pi,pi*) calcul 64 bit serial version DATE: 25-Jan-22 TIME: 10:19:52 ********************************************************************************************************************************** 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_sa3cas6_avtz_b2.wfu assigned. Implementation=df Size= 24.09 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(2:3) = 0.00000000 0.00000000 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(1:3) = -1.63559169 -2.03782694 -1.49719098 _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(1:3) = -262.81453163 -262.52583037 -262.49427254 _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(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:3) = 2.50719845 2.50719845 2.50719845 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = -3.82343742 -3.82343742 -3.82343742 _TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:3) = 0.30627826 0.28864928 -0.00000000 _TRDMZ(1:3) = -0.00000000 -0.00000000 0.41296160 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 11 24.09 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2141(1) MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.01 REAL TIME * 0.19 SEC DISK USED * 35.57 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: 11.17 SEC, REAL TIME: 15.02 SEC SORT2 READ 580324976. AND WROTE 587928924. INTEGRALS IN 12842 RECORDS. CPU TIME: 6.75 SEC, REAL TIME: 8.78 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 11 24.09 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2141(1) MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 50.93 50.79 0.01 REAL TIME * 59.62 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=Singlet Space symmetry=3 Number of states: 2 Number of CSFs: 83 (200 determinants, 400 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.33333 Weight factors for state symmetry 2: 0.33333 0.33333 Number of orbital rotations: 2386 ( 0 closed/active, 2032 closed/virtual, 0 active/active, 354 active/virtual ) Total number of variables: 2986 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 9 8 0 -262.61154485 -262.61154485 -0.00000000 0.00000040 0.00000000 0.00000000 0.41E-05 7.00 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.72E-09) Final energy: -262.61154485 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99932 2.1 2.00000 0.00000 3 1 s 0.99916 3.1 2.00000 0.00000 1 1 s 0.99950 4.1 2.00000 0.00000 3 2 s 0.37093 5 2 s 0.78244 5.1 2.00000 0.00000 1 2 s 0.79045 3 2 s 0.30865 5 2 s -0.32123 6.1 2.00000 0.00000 1 2 s -0.33698 1 1 py 0.26402 3 2 s 0.61145 5 1 py 0.40606 7 1 s 0.36999 7.1 2.00000 0.00000 1 1 pz 0.44956 1 1 py -0.27215 3 1 py -0.43920 5 1 pz -0.27480 7 1 s -0.41097 9 1 s -0.49900 8.1 2.00000 0.00000 1 1 pz -0.37625 1 1 py -0.44604 3 1 pz 0.58156 5 1 pz -0.29672 5 1 py 0.47640 9.1 2.00000 0.00000 1 1 py 0.62867 3 1 py -0.32799 5 1 pz -0.45339 7 1 s -0.34817 9 1 s 0.50397 9 3 s -0.26127 10.1 2.00000 0.00000 1 1 py 0.32256 3 1 py -0.32777 5 1 pz 0.42745 5 1 py 0.60805 7 1 s -0.48250 1.2 1.00000 0.00000 1 1 px 0.32200 3 1 px 0.45248 5 1 px 0.57871 2.2 1.00000 0.00000 1 1 px 0.67125 5 1 px -0.51172 3.2 1.00000 0.00000 1 1 px -0.43678 3 1 px 0.77411 5 1 px -0.43301 1.3 2.00000 0.00000 5 1 s 0.99890 2.3 2.00000 0.00000 3 1 s 0.99990 3.3 2.00000 0.00000 1 1 s 0.99934 4.3 2.00000 0.00000 3 2 s 0.68108 5 2 s 0.56678 7 3 s -0.40941 9 3 s 0.29634 5.3 2.00000 0.00000 1 2 s -0.59068 1 1 py -0.28415 3 1 pz 0.46656 5 2 s 0.44246 9 1 s -0.34674 6.3 2.00000 0.00000 1 2 s -0.34486 1 5 s -0.26331 3 2 s 0.32909 3 4 s 0.29725 3 1 py 0.47887 5 2 s -0.31828 7 1 s 0.66244 9 1 s -0.47363 7.3 2.00000 0.00000 1 4 s -0.28417 1 5 s -0.29412 1 1 pz 0.57502 3 5 s 0.27769 3 1 py -0.49515 3 1 pz -0.26954 7 1 s -0.39946 9 1 s -0.56560 9 3 s 0.43198 8.3 2.00000 0.00000 1 5 s 0.33993 1 1 pz 0.25771 3 5 s -0.33482 3 1 pz -0.43764 5 2 s 0.42342 5 5 s 0.54257 5 1 pz 0.77393 9 3 s -0.26369 1.4 1.00000 0.00000 1 1 px 0.31623 3 1 px 0.67142 5 1 px 0.44430 2.4 1.00000 0.00000 1 1 px -0.63446 5 1 px 0.73593 3.4 1.00000 0.00000 1 1 px 0.73853 1 3 px 0.32148 3 1 px -0.71592 3 3 px -0.25963 5 1 px 0.68565 CI Coefficients of symmetry 1 ============================= 220 200 0.93726390 200 220 -0.15068977 222 000 -0.13150321 2ab ba0 0.09445056 2ba ab0 0.09445056 2ab ab0 -0.07888605 2ba ba0 -0.07888605 ba0 2ab 0.06122206 ab0 2ba 0.06122206 a2b b0a -0.06022834 b2a a0b -0.06022834 220 020 -0.05450905 020 220 -0.05037415 Energy: -262.81453160 CI Coefficients of symmetry 3 ============================= 22b a00 -0.20689227 0.47175896 22a b00 0.20689227 -0.47175896 2b0 2a0 -0.35941484 0.29849433 2a0 2b0 0.35941484 -0.29849433 b20 2a0 -0.31998159 -0.21973858 a20 2b0 0.31998159 0.21973858 2a0 b20 0.29595207 0.19591727 2b0 a20 -0.29595207 -0.19591727 20b 2a0 0.22351808 0.11118391 20a 2b0 -0.22351808 -0.11118391 2b0 20a -0.17567993 -0.16088851 2a0 20b 0.17567993 0.16088851 abb 2a0 0.01446438 0.10003674 baa 2b0 0.01446438 0.10003674 02b 2a0 -0.09344708 -0.03217899 02a 2b0 0.09344708 0.03217899 bab 2a0 -0.02647587 -0.08762898 aba 2b0 -0.02647587 -0.08762898 2a0 b02 -0.07055502 -0.06083861 2b0 a02 0.07055502 0.06083861 a20 b20 0.02441547 -0.06931315 b20 a20 -0.02441547 0.06931315 b02 2a0 0.05987770 0.03716356 a02 2b0 -0.05987770 -0.03716356 2b0 aab -0.00821739 0.05896373 2a0 bba -0.00821739 0.05896373 a20 bab 0.05406456 0.03099499 b20 aba 0.05406456 0.03099499 22b 0a0 -0.05249100 0.04547758 22a 0b0 0.05249100 -0.04547758 2b2 a00 0.04280752 -0.05126980 2a2 b00 -0.04280752 0.05126980 20b aba -0.05124463 -0.02961307 20a bab -0.05124463 -0.02961307 02b a20 0.00118522 -0.05112971 02a b20 -0.00118522 0.05112971 2a0 02b -0.05086095 -0.04752236 2b0 02a 0.05086095 0.04752236 bab 20a 0.05063674 0.03566050 aba 20b 0.05063674 0.03566050 Energy: -262.52583035 -262.49427259 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.814531602448 Nuclear energy 208.27029309 Kinetic energy 262.43672011 One electron energy -767.65861191 Two electron energy 296.57378722 Virial ratio 2.00143963 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.63559148 Dipole moment /Debye 0.00000000 0.00000000 -4.15698661 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -262.525830353011 Nuclear energy 208.27029309 Kinetic energy 263.07582550 One electron energy -767.35889111 Two electron energy 296.56276767 Virial ratio 1.99790937 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -2.03782805 Dipole moment /Debye 0.00000000 0.00000000 -5.17930303 Results for state 2.3 ===================== !MCSCF STATE 2.3 Energy -262.494272591826 Nuclear energy 208.27029309 Kinetic energy 262.83250568 One electron energy -767.23550581 Two electron energy 296.47094014 Virial ratio 1.99871312 !MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 -1.49719233 Dipole moment /Debye 0.00000000 0.00000000 -3.80523409 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> -1.635591484598 au = -4.156986605425 Debye !MCSCF expec <1.3|DMZ|1.3> -2.037828054571 au = -5.179303026937 Debye !MCSCF expec <2.3|DMZ|2.3> -1.497192334941 au = -3.805234094640 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMY|1.3> 0.306274679200 au = 0.778421599160 Debye !MCSCF trans <1.1|DMY|2.3> 0.288668817799 au = 0.733674893942 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.59422 5 1 s 0.99932 2.1 2.00000 -11.27851 3 1 s 0.99916 3.1 2.00000 -11.26675 1 1 s 0.99950 4.1 2.00000 -1.34060 3 2 s 0.37093 5 2 s 0.78244 5.1 2.00000 -1.11286 1 2 s 0.79045 3 2 s 0.30865 5 2 s -0.32123 6.1 2.00000 -0.88634 1 2 s -0.33698 1 1 py 0.26402 3 2 s 0.61145 5 1 py 0.40606 7 1 s 0.36999 7.1 2.00000 -0.73145 1 1 pz 0.44956 1 1 py -0.27215 3 1 py -0.43920 5 1 pz -0.27480 7 1 s -0.41097 9 1 s -0.49900 8.1 2.00000 -0.69743 1 1 pz -0.37625 1 1 py -0.44604 3 1 pz 0.58156 5 1 pz -0.29672 5 1 py 0.47640 9.1 2.00000 -0.58862 1 1 py 0.62867 3 1 py -0.32799 5 1 pz -0.45339 7 1 s -0.34817 9 1 s 0.50397 9 3 s -0.26127 10.1 2.00000 -0.47538 1 1 py 0.32256 3 1 py -0.32777 5 1 pz 0.42745 5 1 py 0.60805 7 1 s -0.48250 1.2 1.81733 -0.53698 1 1 px 0.32863 3 1 px 0.43955 5 1 px 0.58619 2.2 1.54945 -0.34938 1 1 px 0.67282 5 1 px -0.50996 3.2 0.31651 0.08604 1 1 px -0.42936 3 1 px 0.78180 5 1 px -0.42496 1.3 2.00000 -15.59347 5 1 s 0.99890 2.3 2.00000 -11.27852 3 1 s 0.99990 3.3 2.00000 -11.26548 1 1 s 0.99934 4.3 2.00000 -1.11263 3 2 s 0.68108 5 2 s 0.56678 7 3 s -0.40941 9 3 s 0.29634 5.3 2.00000 -0.90135 1 2 s -0.59068 1 1 py -0.28415 3 1 pz 0.46656 5 2 s 0.44246 9 1 s -0.34674 6.3 2.00000 -0.66569 1 2 s -0.34486 1 5 s -0.26331 3 2 s 0.32909 3 4 s 0.29725 3 1 py 0.47887 5 2 s -0.31828 7 1 s 0.66244 9 1 s -0.47363 7.3 2.00000 -0.60126 1 4 s -0.28417 1 5 s -0.29412 1 1 pz 0.57502 3 5 s 0.27769 3 1 py -0.49515 3 1 pz -0.26954 7 1 s -0.39946 9 1 s -0.56560 9 3 s 0.43198 8.3 2.00000 -0.40156 1 5 s 0.33993 1 1 pz 0.25771 3 5 s -0.33482 3 1 pz -0.43764 5 2 s 0.42342 5 5 s 0.54257 5 1 pz 0.77393 9 3 s -0.26369 1.4 1.64542 -0.34505 1 1 px 0.30787 3 1 px 0.67710 5 1 px 0.44089 2.4 0.57069 0.02191 1 1 px -0.67622 5 1 px 0.69449 3.4 0.10059 0.32799 1 1 px 0.70422 1 3 px 0.31439 3 1 px -0.71545 3 3 px -0.26042 5 1 px 0.72967 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 0.93789404 200 220 -0.15279725 222 000 -0.13150321 2ba ab0 0.09498823 2ab ba0 0.09498823 2ab ab0 -0.07904222 2ba ba0 -0.07904222 ab0 2ba 0.06253075 ba0 2ab 0.06253075 b2a a0b -0.06197704 a2b b0a -0.06197704 220 020 -0.05290982 Energy: -262.81453160 CI Coefficients of symmetry 3 ============================= 22a b00 0.20657989 -0.47117460 22b a00 -0.20657989 0.47117460 2b0 2a0 -0.34871806 0.30961280 2a0 2b0 0.34871806 -0.30961280 b20 2a0 -0.31909544 -0.22058608 a20 2b0 0.31909544 0.22058608 2a0 b20 0.29429496 0.19900311 2b0 a20 -0.29429496 -0.19900311 20b 2a0 0.22136744 0.11331739 20a 2b0 -0.22136744 -0.11331739 2a0 20b 0.19438365 0.14257660 2b0 20a -0.19438365 -0.14257660 02b 2a0 -0.09774669 -0.03556730 02a 2b0 0.09774669 0.03556730 baa 2b0 0.02143384 0.09472815 abb 2a0 0.02143384 0.09472815 aba 2b0 -0.03084287 -0.09031520 bab 2a0 -0.03084287 -0.09031520 b20 a20 -0.02187715 0.07072331 a20 b20 0.02187715 -0.07072331 2a0 b02 -0.06883004 -0.06604597 2b0 a02 0.06883004 0.06604597 a02 2b0 -0.05589186 -0.03576656 b02 2a0 0.05589186 0.03576656 b20 aba 0.05432172 0.02564399 a20 bab 0.05432172 0.02564399 2a2 b00 -0.04350236 0.05281513 2b2 a00 0.04350236 -0.05281513 20b aba -0.05258871 -0.03049197 20a bab -0.05258871 -0.03049197 22a 0b0 0.05064619 -0.04295152 22b 0a0 -0.05064619 0.04295152 Energy: -262.52583035 -262.49427259 ********************************************************************************************************************************** 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 11 24.09 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2141(1) MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 63.66 12.72 50.79 0.01 REAL TIME * 73.39 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: 4.98 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 -262.81453160 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.49D-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= 0.67D-02 FXMAX= 0.85D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50786705 Zeroth-order valence energy: -21.51061379 Zeroth-order total energy: -134.74818776 First-order energy: -128.06634384 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 1.06605281 -0.01981584 -262.83434744 -0.01981584 -0.87842091 0.66D-01 0.17D+00 8.13 2 1 1 1.23995494 -0.95196913 -263.76650074 -0.93215329 0.00143452 0.45D-04 0.85D-04 12.60 3 1 1 1.23891696 -0.95199031 -263.76652191 -0.00002118 -0.00023884 0.29D-06 0.71D-07 17.50 4 1 1 1.23896231 -0.95200471 -263.76653631 -0.00001440 0.00000332 0.36D-09 0.84D-09 22.05 5 1 1 1.23896102 -0.95200432 -263.76653592 0.00000039 -0.00000060 0.53D-11 0.13D-11 27.23 6 1 1 1.23896111 -0.95200434 -263.76653595 -0.00000002 0.00000001 0.11D-13 0.23D-13 31.63 Energies without level shift correction: 6 1 1 1.23896111 -0.88031601 -263.69484761 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00518360 0.00249959 Space S -0.16061010 0.06479593 Space P -0.71452232 0.17166560 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.3% S 6.3% 3.6% P 0.2% 61.0% 2.6% Initialization: 22.5% Other: 1.6% Total CPU: 31.6 seconds ===================================== gnormi= 1.00249959 gnorms= 0.06479593 gnormp= 0.17166560 gnorm= 1.23896111 ecorri= -0.00518360 ecorrs= -0.16061010 ecorrp= -0.71452232 ecorr= -0.95200434 Reference coefficients greater than 0.0500000 ============================================= 222222222022222200 0.9378940 22222222/\22222/\0 -0.1740304 222222220022222220 -0.1527971 222222222222222000 -0.1315036 2222222/\0222222/\ -0.1058445 2222222/2\22222/0\ 0.0796945 2222222/2/22222\0\ 0.0766595 222222222022222020 -0.0529096 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 0.00249959 -0.00518360 0.94079289 Singles 0.06479593 -0.16061010 -0.34737869 Pairs 0.17166560 -0.71452231 -1.54541855 Total 1.23896111 -0.88031600 -0.95200434 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.81453160 Nuclear energy 208.27029309 Kinetic energy 263.05501994 One electron energy -767.20722568 Two electron energy 295.17039665 Virial quotient -1.00270482 Correlation energy -0.95200434 !RSPT2 STATE 1.1 Energy -263.766535946109 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.64869322 Dipole moment /Debye 0.00000000 0.00000000 -4.19028572 !RSPT expec <1.1|H|1.1> -263.596934263817 Correlation energy -0.96936647 !RSPT3 STATE 1.1 Energy -263.783898067543 ********************************************************************************************************************************** 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 11 24.09 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2141(1) MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 187.37 123.71 12.72 50.79 0.01 REAL TIME * 199.82 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: 6 Maximum number of spin couplings: 42 Reference space: 67 conf 83 CSFs N elec internal: 8673 conf 17815 CSFs N-1 el internal: 11646 conf 40362 CSFs N-2 el internal: 6828 conf 40122 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.52583035 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.34D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 40362 Number of internal configurations: 7601 Number of singly external configurations: 2617230 Number of doubly external configurations: 4848196 Total number of contracted configurations: 7473027 Total number of uncontracted configurations: 636319053 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50786705 Zeroth-order valence energy: -20.79964460 Zeroth-order total energy: -134.03721856 First-order energy: -128.48861179 Diagonal Coupling coefficients finished. Storage: 4020358 words, CPU-Time: 0.10 seconds. Energy denominators for pairs finished in 0 passes. Storage: 515626 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 1.08338637 -0.02501591 -262.55084626 -0.02501591 -0.90212614 0.83D-01 0.18D+00 1.42 2 1 1 1.26539983 -0.98315950 -263.50898985 -0.95814359 0.00055704 0.15D-03 0.12D-03 6.57 3 1 1 1.26468553 -0.98347651 -263.50930686 -0.00031701 -0.00035815 0.44D-05 0.29D-06 11.66 4 1 1 1.26479184 -0.98351143 -263.50934179 -0.00003493 0.00000156 0.81D-07 0.10D-07 16.94 5 1 1 1.26479976 -0.98351387 -263.50934422 -0.00000243 -0.00000255 0.96D-08 0.21D-09 21.95 6 1 1 1.26480069 -0.98351415 -263.50934450 -0.00000028 -0.00000005 0.26D-09 0.16D-10 26.81 7 1 1 1.26480120 -0.98351430 -263.50934465 -0.00000015 -0.00000006 0.34D-10 0.67D-12 31.88 Energies without level shift correction: 7 1 1 1.26480120 -0.90407394 -263.42990429 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00472386 0.00254687 Space S -0.16867261 0.08303690 Space P -0.73067746 0.17921742 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.4% S 7.7% 4.7% P 0.2% 79.0% 3.0% Initialization: 1.1% Other: 1.8% Total CPU: 31.9 seconds ===================================== gnormi= 1.00254687 gnorms= 0.08303690 gnormp= 0.17921742 gnorm= 1.26480120 ecorri= -0.00472386 ecorrs= -0.16867261 ecorrp= -0.73067746 ecorr= -0.98351430 Reference coefficients greater than 0.0500000 ============================================= 22222222/0222222\0 0.4931611 2222222/20222222\0 0.4512693 22222222/022222\20 0.4161956 222222220/222222\0 -0.3130606 222222222/22222\00 0.2921499 22222222/02222220\ 0.2748998 222222202/222222\0 0.1382345 22222222/022222\02 -0.0973397 2222222/02222222\0 -0.0790433 2222222/2022222/\\ -0.0782644 22222222/022222\/\ 0.0741955 2222222//\2222220\ -0.0732053 222222220/22222/\\ 0.0720239 222222222/222220\0 0.0716244 22222222/02222202\ -0.0693742 222222220/22222\/\ -0.0635941 2222222/2022222\/\ 0.0634578 2222222//\22222\20 -0.0623098 22222222/222222\00 -0.0615220 2222222/\/22222\20 0.0574439 2222222/\/2222220\ 0.0557292 2222222/\/222222\0 -0.0522766 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 0.00254687 -0.00472386 0.97323640 Singles 0.08303690 -0.16867260 -0.36698751 Pairs 0.17921742 -0.73067746 -1.58976319 Total 1.26480120 -0.90407393 -0.98351430 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.52583035 Nuclear energy 208.27029309 Kinetic energy 263.59102578 One electron energy -766.85883200 Two electron energy 295.07919426 Virial quotient -0.99969012 Correlation energy -0.98351430 !RSPT2 STATE 1.3 Energy -263.509344651136 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -1.96224012 Dipole moment /Debye 0.00000000 0.00000000 -4.98719024 !RSPT expec <1.3|H|1.3> -263.301237460762 Correlation energy -0.98073584 !RSPT3 STATE 1.3 Energy -263.506566188713 ********************************************************************************************************************************** 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 11 24.09 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2141(1) MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 311.96 124.59 123.71 12.72 50.79 0.01 REAL TIME * 326.60 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 3 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 67 conf 83 CSFs N elec internal: 8673 conf 17815 CSFs N-1 el internal: 11646 conf 40362 CSFs N-2 el internal: 6828 conf 40122 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -262.49427259 1 -262.52583035 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.41D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 40362 Number of internal configurations: 7601 Number of singly external configurations: 2617230 Number of doubly external configurations: 4848196 Total number of contracted configurations: 7473027 Total number of uncontracted configurations: 636319053 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.27D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50786705 Zeroth-order valence energy: -20.98659992 Zeroth-order total energy: -134.22417388 First-order energy: -128.27009871 Diagonal Coupling coefficients finished. Storage: 4020358 words, CPU-Time: 0.10 seconds. Energy denominators for pairs finished in 0 passes. Storage: 515626 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 2 1.10183222 -0.03054966 -262.52482226 -0.03054966 -0.93367381 0.10D+00 0.18D+00 2.69 2 1 2 1.28652569 -1.02489855 -263.51917114 -0.99434888 0.00025868 0.14D-03 0.12D-03 7.13 3 1 2 1.28638402 -1.02535227 -263.51962486 -0.00045372 -0.00037743 0.27D-05 0.26D-06 11.54 4 1 2 1.28645364 -1.02537562 -263.51964821 -0.00002335 -0.00000055 0.26D-07 0.74D-08 16.87 5 1 2 1.28645686 -1.02537660 -263.51964919 -0.00000098 -0.00000214 0.13D-08 0.82D-10 21.26 6 1 2 1.28645723 -1.02537671 -263.51964930 -0.00000011 -0.00000001 0.21D-10 0.27D-11 25.71 Energies without level shift correction: 6 1 2 1.28645723 -0.93943954 -263.43371214 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00675395 0.00374095 Space S -0.19810668 0.10184583 Space P -0.73457891 0.18087045 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.1% S 7.7% 4.4% P 0.3% 73.4% 3.0% Initialization: 1.3% Other: 1.8% Total CPU: 25.7 seconds ===================================== gnormi= 1.00374095 gnorms= 0.10184583 gnormp= 0.18087045 gnorm= 1.28645723 ecorri= -0.00675395 ecorrs= -0.19810668 ecorrp= -0.73457891 ecorr= -1.02537671 Reference coefficients greater than 0.0500000 ============================================= 222222222/22222\00 0.6663500 22222222/0222222\0 0.4378492 2222222/20222222\0 -0.3119539 22222222/022222\20 -0.2814312 22222222/02222220\ -0.2016322 2222222/\/222222\0 0.1850435 222222220/222222\0 0.1602555 2222222/2022222\20 0.1000152 22222222/022222\02 0.0934030 22222222/222222\00 -0.0746938 222222202/22222\20 -0.0679164 22222222/02222202\ 0.0633529 2222222//\2222220\ 0.0616899 2222222/2022222/\\ 0.0611173 222222222/222220\0 0.0607419 2222222//\22222\20 0.0596370 22222222/022222\/\ 0.0583267 2222222/02222222\0 0.0505805 2222222/\/22222\20 -0.0504750 222222202/222222\0 -0.0503001 RESULTS FOR STATE 2.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00374095 -0.00675395 1.01063310 Singles 0.10184583 -0.19810666 -0.43245778 Pairs 0.18087045 -0.73457889 -1.60355203 Total 1.28645723 -0.93943951 -1.02537671 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.49427259 Nuclear energy 208.27029309 Kinetic energy 263.35460847 One electron energy -766.59828341 Two electron energy 294.80834102 Virial quotient -1.00062669 Correlation energy -1.02537671 !RSPT2 STATE 2.3 Energy -263.519649304610 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 -1.50115598 Dipole moment /Debye 0.00000000 0.00000000 -3.81530802 !RSPT expec <2.3|H|2.3> -263.280977822399 Correlation energy -1.01206261 !RSPT3 STATE 2.3 Energy -263.506335199232 ********************************************************************************************************************************** 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 11 24.09 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2141(1) MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 428.90 116.94 124.59 123.71 12.72 50.79 0.01 REAL TIME * 445.43 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) 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 -262.81453160 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.49D-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= 0.67D-02 FXMAX= 0.85D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50786705 Zeroth-order valence energy: -14.12926854 Zeroth-order total energy: -127.36684250 First-order energy: -135.44768910 Diagonal Coupling coefficients finished. Storage: 4041860 words, CPU-Time: 0.10 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 1.06235433 -0.01870630 -262.83323790 -0.01870630 -0.87330986 0.62D-01 0.17D+00 1.40 2 1 1 1.23528127 -0.94547888 -263.76001048 -0.92677258 0.00136642 0.38D-04 0.79D-04 5.76 3 1 1 1.23429033 -0.94549400 -263.76002560 -0.00001512 -0.00022461 0.25D-06 0.63D-07 10.73 4 1 1 1.23433217 -0.94550727 -263.76003887 -0.00001327 0.00000301 0.30D-09 0.71D-09 15.68 5 1 1 1.23433102 -0.94550692 -263.76003852 0.00000035 -0.00000055 0.41D-11 0.11D-11 20.03 6 1 1 1.23433109 -0.94550694 -263.76003854 -0.00000002 0.00000001 0.88D-14 0.17D-13 24.38 Energies without level shift correction: 6 1 1 1.23433109 -0.87520761 -263.68973922 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00504342 0.00234478 Space S -0.15698780 0.06122310 Space P -0.71317639 0.17076321 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.1% S 8.2% 4.6% P 0.3% 77.4% 3.0% Initialization: 1.5% Other: 1.9% Total CPU: 24.4 seconds ===================================== gnormi= 1.00234478 gnorms= 0.06122310 gnormp= 0.17076321 gnorm= 1.23433109 ecorri= -0.00504342 ecorrs= -0.15698780 ecorrp= -0.71317639 ecorr= -0.94550694 Reference coefficients greater than 0.0500000 ============================================= 222222222022222200 0.9378940 22222222/\22222/\0 -0.1740304 222222220022222220 -0.1527971 222222222222222000 -0.1315036 2222222/\0222222/\ -0.1058445 2222222/2\22222/0\ 0.0796945 2222222/2/22222\0\ 0.0766595 222222222022222020 -0.0529096 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 0.00234478 -0.00504342 0.93460988 Singles 0.06122310 -0.15698780 -0.33919508 Pairs 0.17076321 -0.71317638 -1.54092175 Total 1.23433109 -0.87520761 -0.94550694 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.81453160 Nuclear energy 208.27029309 Kinetic energy 263.05090868 One electron energy -767.22311812 Two electron energy 295.19278649 Virial quotient -1.00269579 Correlation energy -0.94550694 !RSPT2 STATE 1.1 Energy -263.760038544060 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.64845343 Dipole moment /Debye 0.00000000 0.00000000 -4.18967627 !RSPT expec <1.1|H|1.1> -263.599857797986 Correlation energy -0.96935254 !RSPT3 STATE 1.1 Energy -263.783884139353 ********************************************************************************************************************************** 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 11 24.09 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2141(1) MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 544.52 115.62 116.94 124.59 123.71 12.72 50.79 0.01 REAL TIME * 562.91 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: 6 Maximum number of spin couplings: 42 Reference space: 67 conf 83 CSFs N elec internal: 8673 conf 17815 CSFs N-1 el internal: 11646 conf 40362 CSFs N-2 el internal: 6828 conf 40122 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.52583035 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.34D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 40362 Number of internal configurations: 7601 Number of singly external configurations: 2617230 Number of doubly external configurations: 4848196 Total number of contracted configurations: 7473027 Total number of uncontracted configurations: 636319053 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50786705 Zeroth-order valence energy: -13.77946266 Zeroth-order total energy: -127.01703663 First-order energy: -135.50879372 Diagonal Coupling coefficients finished. Storage: 4020358 words, CPU-Time: 0.11 seconds. Energy denominators for pairs finished in 0 passes. Storage: 515626 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 1.06415346 -0.01924604 -262.54507639 -0.01924604 -0.88162202 0.64D-01 0.18D+00 1.40 2 1 1 1.24165943 -0.95546931 -263.48129966 -0.93622327 0.00049222 0.79D-04 0.87D-04 5.89 3 1 1 1.24076039 -0.95560957 -263.48143993 -0.00014027 -0.00025776 0.52D-06 0.14D-06 11.24 4 1 1 1.24084397 -0.95563594 -263.48146630 -0.00002637 0.00000129 0.20D-08 0.17D-08 15.59 5 1 1 1.24084255 -0.95563551 -263.48146587 0.00000043 -0.00000095 0.26D-10 0.62D-11 19.95 6 1 1 1.24084277 -0.95563558 -263.48146593 -0.00000007 0.00000000 0.18D-12 0.11D-12 24.35 Energies without level shift correction: 6 1 1 1.24084277 -0.88338275 -263.40921310 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00431371 0.00205731 Space S -0.15439108 0.06368041 Space P -0.72467796 0.17510505 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.1% S 8.2% 4.7% P 0.3% 76.8% 3.3% Initialization: 1.5% Other: 2.1% Total CPU: 24.3 seconds ===================================== gnormi= 1.00205731 gnorms= 0.06368041 gnormp= 0.17510505 gnorm= 1.24084277 ecorri= -0.00431371 ecorrs= -0.15439108 ecorrp= -0.72467796 ecorr= -0.95563558 Reference coefficients greater than 0.0500000 ============================================= 22222222/0222222\0 0.4931611 2222222/20222222\0 0.4512693 22222222/022222\20 0.4161956 222222220/222222\0 -0.3130606 222222222/22222\00 0.2921499 22222222/02222220\ 0.2748998 222222202/222222\0 0.1382345 22222222/022222\02 -0.0973397 2222222/02222222\0 -0.0790433 2222222/2022222/\\ -0.0782644 22222222/022222\/\ 0.0741955 2222222//\2222220\ -0.0732053 222222220/22222/\\ 0.0720239 222222222/222220\0 0.0716244 22222222/02222202\ -0.0693742 222222220/22222\/\ -0.0635941 2222222/2022222\/\ 0.0634578 2222222//\22222\20 -0.0623098 22222222/222222\00 -0.0615220 2222222/\/22222\20 0.0574439 2222222/\/2222220\ 0.0557292 2222222/\/222222\0 -0.0522766 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 0.00205731 -0.00431371 0.94630251 Singles 0.06368041 -0.15439107 -0.33403778 Pairs 0.17510505 -0.72467796 -1.56790031 Total 1.24084277 -0.88338274 -0.95563558 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.52583035 Nuclear energy 208.27029309 Kinetic energy 263.60470057 One electron energy -766.92315258 Two electron energy 295.17139356 Virial quotient -0.99953250 Correlation energy -0.95563558 !RSPT2 STATE 1.3 Energy -263.481465933844 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -1.98402478 Dipole moment /Debye 0.00000000 0.00000000 -5.04255769 !RSPT expec <1.3|H|1.3> -263.314126242900 Correlation energy -0.97815125 !RSPT3 STATE 1.3 Energy -263.503981602890 ********************************************************************************************************************************** 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 11 24.09 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2141(1) MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 660.58 116.06 115.62 116.94 124.59 123.71 12.72 50.79 0.01 REAL TIME * 680.83 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 3 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 67 conf 83 CSFs N elec internal: 8673 conf 17815 CSFs N-1 el internal: 11646 conf 40362 CSFs N-2 el internal: 6828 conf 40122 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -262.49427259 1 -262.52583035 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.41D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 40362 Number of internal configurations: 7601 Number of singly external configurations: 2617230 Number of doubly external configurations: 4848196 Total number of contracted configurations: 7473027 Total number of uncontracted configurations: 636319053 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.27D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50786705 Zeroth-order valence energy: -13.95635483 Zeroth-order total energy: -127.19392880 First-order energy: -135.30034380 Diagonal Coupling coefficients finished. Storage: 4020358 words, CPU-Time: 0.10 seconds. Energy denominators for pairs finished in 0 passes. Storage: 515626 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 2 1.07574027 -0.02272208 -262.51699467 -0.02272208 -0.90841728 0.76D-01 0.18D+00 2.72 2 1 2 1.25496693 -0.98981862 -263.48409121 -0.96709654 0.00026086 0.64D-04 0.84D-04 8.00 3 1 2 1.25469150 -0.99010082 -263.48437341 -0.00028220 -0.00026633 0.46D-06 0.90D-07 12.59 4 1 2 1.25474306 -0.99011737 -263.48438997 -0.00001656 -0.00000066 0.12D-08 0.15D-08 17.12 5 1 2 1.25474234 -0.99011716 -263.48438975 0.00000022 -0.00000089 0.17D-10 0.34D-11 21.95 6 1 2 1.25474249 -0.99011720 -263.48438979 -0.00000004 -0.00000001 0.74D-13 0.79D-13 27.02 Energies without level shift correction: 6 1 2 1.25474249 -0.91369445 -263.40796705 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00610044 0.00295442 Space S -0.17956297 0.07554001 Space P -0.72803104 0.17624806 ===================================== Analysis of CPU times by interactions ===================================== I S P I 7.7% S 7.5% 4.4% P 0.3% 74.2% 2.8% Initialization: 1.3% Other: 1.9% Total CPU: 27.0 seconds ===================================== gnormi= 1.00295442 gnorms= 0.07554001 gnormp= 0.17624806 gnorm= 1.25474249 ecorri= -0.00610044 ecorrs= -0.17956297 ecorrp= -0.72803104 ecorr= -0.99011720 Reference coefficients greater than 0.0500000 ============================================= 222222222/22222\00 0.6663500 22222222/0222222\0 0.4378492 2222222/20222222\0 -0.3119539 22222222/022222\20 -0.2814312 22222222/02222220\ -0.2016322 2222222/\/222222\0 0.1850435 222222220/222222\0 0.1602555 2222222/2022222\20 0.1000152 22222222/022222\02 0.0934030 22222222/222222\00 -0.0746938 222222202/22222\20 -0.0679164 22222222/02222202\ 0.0633529 2222222//\2222220\ 0.0616899 2222222/2022222/\\ 0.0611173 222222222/222220\0 0.0607419 2222222//\22222\20 0.0596370 22222222/022222\/\ 0.0583267 2222222/02222222\0 0.0505805 2222222/\/22222\20 -0.0504750 222222202/222222\0 -0.0503001 RESULTS FOR STATE 2.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00295442 -0.00610044 0.97689580 Singles 0.07554001 -0.17956297 -0.38916376 Pairs 0.17624806 -0.72803103 -1.57784925 Total 1.25474249 -0.91369444 -0.99011720 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.49427259 Nuclear energy 208.27029309 Kinetic energy 263.37968656 One electron energy -766.72173621 Two electron energy 294.96705333 Virial quotient -1.00039754 Correlation energy -0.99011720 !RSPT2 STATE 2.3 Energy -263.484389791190 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 -1.50492083 Dipole moment /Debye 0.00000000 0.00000000 -3.82487670 !RSPT expec <2.3|H|2.3> -263.297635108332 Correlation energy -1.00801308 !RSPT3 STATE 2.3 Energy -263.502285667425 ********************************************************************************************************************************** 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 11 24.09 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2141(1) MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 781.29 120.70 116.06 115.62 116.94 124.59 123.71 12.72 50.79 0.01 REAL TIME * 803.46 SEC DISK USED * 9.71 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.502285667425 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -263.50228567 -263.50398160 -263.78388414 -263.50633520 -263.50656619 -263.78389807 -262.49427259 ********************************************************************************************************************************** Molpro calculation terminated