Working directory : /state/partition1/1196266/molpro.HkdGF1Ic8U/ Global scratch directory : /state/partition1/1196266/molpro.HkdGF1Ic8U/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1196266/molpro.HkdGF1Ic8U/ id : irsamc Nodes nprocs compute-14-5.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.01 sec ***,pyridazine, CASPT3(6,6)/aug-cc-pVTZ 1A1,2A1 calculation memory,2000,m file,2,pyrid_sa2cas6_avtz_a1.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 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,1,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,0 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 1A1,2A1 calculation 64 bit serial version DATE: 24-Jan-22 TIME: 22:59:49 ********************************************************************************************************************************** SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1 ********************************************************************************************************************************** Memory per process: 2000 MW Total memory per node: 2000 MW GA preallocation disabled GA check disabled Variable memory set to 2000.0 MW Permanent file 2 pyrid_sa2cas6_avtz_a1.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) = -1.62938611 -1.38786562 _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) = -262.81919805 -262.63099223 _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) = 2.43569270 2.43569270 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -3.82343742 -3.82343742 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -0.27322970 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.40 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.18 SEC DISK USED * 31.89 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 1.301508550 -2.315528650 2 C 6.00 0.000000000 -1.301508550 -2.315528650 3 C 6.00 0.000000000 2.492719070 0.035134160 4 C 6.00 0.000000000 -2.492719070 0.035134160 5 N 7.00 0.000000000 1.262282510 2.231046850 6 N 7.00 0.000000000 -1.262282510 2.231046850 7 H 1.00 0.000000000 4.528041720 0.192997310 8 H 1.00 0.000000000 -4.528041720 0.192997310 9 H 1.00 0.000000000 2.390114960 -4.039677030 10 H 1.00 0.000000000 -2.390114960 -4.039677030 Bond lengths in Bohr (Angstrom) 1- 2 2.603017100 1- 3 2.635260547 1- 9 2.039056535 2- 4 2.635260547 2-10 2.039056535 ( 1.377457329) ( 1.394519826) ( 1.079022250) ( 1.394519826) ( 1.079022250) 3-5 2.517142561 3-7 2.041435540 4-6 2.517142561 4-8 2.041435540 5-6 2.524565020 ( 1.332014480) ( 1.080281165) ( 1.332014480) ( 1.080281165) ( 1.335942276) Bond angles 1- 2- 4 116.87384774 1- 2-10 122.26781837 1- 3- 5 123.86291828 1- 3- 7 121.30892831 2-1-3 116.87384774 2-1-9 122.26781837 2-4-6 123.86291828 2-4-8 121.30892831 3- 1- 9 120.85833389 3- 5- 6 119.26323398 4- 2-10 120.85833389 4- 6- 5 119.26323398 5-3-7 114.82815341 6-4-8 114.82815341 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 510 NUMBER OF SYMMETRY AOS: 448 NUMBER OF CONTRACTIONS: 368 ( 122A1 + 62B1 + 122B2 + 62A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 6 ( 3A1 + 0B1 + 3B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 28 ( 11A1 + 3B1 + 11B2 + 3A2 ) NUCLEAR REPULSION ENERGY 208.27029309 Eigenvalues of metric 1 0.134E-04 0.163E-04 0.283E-04 0.588E-04 0.101E-03 0.153E-03 0.385E-03 0.423E-03 2 0.145E-02 0.282E-02 0.322E-02 0.470E-02 0.652E-02 0.990E-02 0.150E-01 0.156E-01 3 0.251E-05 0.331E-05 0.509E-05 0.814E-05 0.143E-04 0.163E-04 0.279E-04 0.412E-04 4 0.210E-03 0.104E-02 0.128E-02 0.164E-02 0.189E-02 0.277E-02 0.325E-02 0.479E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 3366.453 MB (compressed) written to integral file ( 59.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 587928924. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31998802 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 705587392. AND WROTE 580324976. INTEGRALS IN 1670 RECORDS. CPU TIME: 10.99 SEC, REAL TIME: 14.64 SEC SORT2 READ 580324976. AND WROTE 587928924. INTEGRALS IN 12842 RECORDS. CPU TIME: 6.51 SEC, REAL TIME: 8.47 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 * 49.83 49.70 0.01 REAL TIME * 58.25 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: 2 Number of CSFs: 92 (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: 0.50000 0.50000 Number of orbital rotations: 2386 ( 0 closed/active, 2032 closed/virtual, 0 active/active, 354 active/virtual ) Total number of variables: 2786 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 6 3 0 -262.72509514 -262.72509514 0.00000000 0.00000015 0.00000001 0.00000000 0.11E-06 6.51 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.18E-09) Final energy: -262.72509514 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99931 2.1 2.00000 0.00000 3 1 s 0.99992 3.1 2.00000 0.00000 1 1 s 1.00030 4.1 2.00000 0.00000 3 2 s 0.36212 5 2 s 0.79093 5.1 2.00000 0.00000 1 2 s 0.78361 3 2 s 0.32809 5 2 s -0.31111 6.1 2.00000 0.00000 1 2 s -0.34923 3 2 s 0.59980 5 1 pz -0.25628 5 1 py 0.42015 7 1 s 0.36605 7.1 2.00000 0.00000 1 1 pz 0.41849 1 1 py -0.26760 3 1 py -0.45057 5 1 pz -0.31275 7 1 s -0.42475 9 1 s -0.47580 8.1 2.00000 0.00000 1 1 pz -0.40162 1 1 py -0.42033 3 1 pz 0.57576 5 1 pz -0.28063 5 1 py 0.47445 9.1 2.00000 0.00000 1 1 py 0.63152 3 1 py -0.28779 5 1 pz -0.45799 7 1 s -0.30526 9 1 s 0.51580 9 3 s -0.26393 10.1 2.00000 0.00000 1 1 py 0.35646 3 1 py -0.34485 5 1 pz 0.40835 5 1 py 0.59555 7 1 s -0.49986 1.2 1.00000 0.00000 1 1 px 0.45851 3 1 px 0.46037 5 1 px 0.47267 2.2 1.00000 0.00000 1 1 px 0.59831 5 1 px -0.62672 3.2 1.00000 0.00000 1 1 px -0.44425 3 1 px 0.85761 5 1 px -0.46129 1.3 2.00000 0.00000 5 1 s 0.99890 2.3 2.00000 0.00000 3 1 s 1.00051 3.3 2.00000 0.00000 1 1 s 1.00000 4.3 2.00000 0.00000 3 2 s 0.67245 5 2 s 0.58004 7 3 s -0.40476 9 3 s 0.29855 5.3 2.00000 0.00000 1 2 s -0.58743 1 1 py -0.28303 3 1 pz 0.46213 5 2 s 0.43690 9 1 s -0.34268 6.3 2.00000 0.00000 1 2 s -0.34957 1 5 s -0.26101 3 2 s 0.32118 3 4 s 0.30452 3 1 py 0.48921 5 2 s -0.31265 7 1 s 0.67404 9 1 s -0.45975 7.3 2.00000 0.00000 1 4 s -0.28680 1 5 s -0.31206 1 1 pz 0.57041 3 5 s 0.29373 3 1 py -0.48138 3 1 pz -0.26220 7 1 s -0.37809 9 1 s -0.57642 9 3 s 0.43010 8.3 2.00000 0.00000 1 5 s 0.33528 1 1 pz 0.26898 3 5 s -0.32808 3 1 pz -0.44380 5 2 s 0.41463 5 5 s 0.53213 5 1 pz 0.77549 9 3 s -0.26182 1.4 1.00000 0.00000 1 1 px 0.32574 3 1 px 0.70689 5 1 px 0.40643 2.4 1.00000 0.00000 1 1 px -0.68899 5 1 px 0.77631 3.4 1.00000 0.00000 1 1 px 0.77899 1 3 px 0.27293 3 1 px -0.74296 5 1 px 0.73830 CI Coefficients of symmetry 1 ============================= 220 200 0.93175345 -0.04214620 220 ab0 0.03046483 0.48547750 220 ba0 -0.03046483 -0.48547750 2ba 200 0.01513083 0.38779056 2ab 200 -0.01513083 -0.38779056 200 220 -0.16253478 0.05434382 222 000 -0.14059877 0.00314920 ab0 220 -0.00479761 0.12709217 ba0 220 0.00479761 -0.12709217 a2a bb0 0.01553700 0.11380346 b2b aa0 0.01553700 0.11380346 220 0ab -0.01408433 -0.11044493 220 0ba 0.01408433 0.11044493 2ba ab0 0.10544116 -0.00594088 2ab ba0 0.10544116 -0.00594088 b2a ab0 -0.01404117 -0.10454345 a2b ba0 -0.01404117 -0.10454345 200 2ab 0.00070634 0.10265465 200 2ba -0.00070634 -0.10265465 ba2 200 -0.00022078 0.10228309 ab2 200 0.00022078 -0.10228309 2ba a0b 0.00480902 0.09854534 2ab b0a 0.00480902 0.09854534 2bb a0a -0.00512584 -0.09237973 2aa b0b -0.00512584 -0.09237973 2ba ba0 -0.08134002 0.00828269 2ab ab0 -0.08134002 0.00828269 ab0 2ba 0.06920902 -0.00546400 ba0 2ab 0.06920902 -0.00546400 b2a a0b -0.06392746 0.00801215 a2b b0a -0.06392746 0.00801215 022 ba0 0.00319338 0.05829108 022 ab0 -0.00319338 -0.05829108 0ba 220 -0.00156082 -0.05812364 0ab 220 0.00156082 0.05812364 200 ba2 0.00246241 0.05345508 200 ab2 -0.00246241 -0.05345508 Energy: -262.81919806 -262.63099222 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.819198055655 Nuclear energy 208.27029309 Kinetic energy 262.52867470 One electron energy -767.71511939 Two electron energy 296.62562825 Virial ratio 2.00110663 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.62938618 Dipole moment /Debye 0.00000000 0.00000000 -4.14121532 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -262.630992224823 Nuclear energy 208.27029309 Kinetic energy 263.02262782 One electron energy -767.50283836 Two electron energy 296.60155305 Virial ratio 1.99851102 !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.38786561 Dipole moment /Debye 0.00000000 0.00000000 -3.52737147 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> -1.629386178199 au = -4.141215322787 Debye !MCSCF expec <2.1|DMZ|2.1> -1.387865608679 au = -3.527371473705 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMZ|2.1> -0.273229707976 au = -0.694435161198 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.60293 5 1 s 0.99931 2.1 2.00000 -11.27054 3 1 s 0.99992 3.1 2.00000 -11.25071 1 1 s 1.00030 4.1 2.00000 -1.34492 3 2 s 0.36212 5 2 s 0.79093 5.1 2.00000 -1.10422 1 2 s 0.78361 3 2 s 0.32809 5 2 s -0.31111 6.1 2.00000 -0.88385 1 2 s -0.34923 3 2 s 0.59980 5 1 pz -0.25628 5 1 py 0.42015 7 1 s 0.36605 7.1 2.00000 -0.72554 1 1 pz 0.41849 1 1 py -0.26760 3 1 py -0.45057 5 1 pz -0.31275 7 1 s -0.42475 9 1 s -0.47580 8.1 2.00000 -0.69330 1 1 pz -0.40162 1 1 py -0.42033 3 1 pz 0.57576 5 1 pz -0.28063 5 1 py 0.47445 9.1 2.00000 -0.58326 1 1 py 0.63152 3 1 py -0.28779 5 1 pz -0.45799 7 1 s -0.30526 9 1 s 0.51580 9 3 s -0.26393 10.1 2.00000 -0.47756 1 1 py 0.35646 3 1 py -0.34485 5 1 pz 0.40835 5 1 py 0.59555 7 1 s -0.49986 1.2 1.89673 -0.55004 1 1 px 0.33742 3 1 px 0.43893 5 1 px 0.59162 2.2 1.71060 -0.36739 1 1 px 0.67512 5 1 px -0.52341 3.2 0.28561 0.10194 1 1 px -0.44263 3 1 px 0.86237 5 1 px -0.45278 1.3 2.00000 -15.60215 5 1 s 0.99890 2.3 2.00000 -11.27055 3 1 s 1.00051 3.3 2.00000 -11.24942 1 1 s 1.00000 4.3 2.00000 -1.11304 3 2 s 0.67245 5 2 s 0.58004 7 3 s -0.40476 9 3 s 0.29855 5.3 2.00000 -0.89506 1 2 s -0.58743 1 1 py -0.28303 3 1 pz 0.46213 5 2 s 0.43690 9 1 s -0.34268 6.3 2.00000 -0.66117 1 2 s -0.34957 1 5 s -0.26101 3 2 s 0.32118 3 4 s 0.30452 3 1 py 0.48921 5 2 s -0.31265 7 1 s 0.67404 9 1 s -0.45975 7.3 2.00000 -0.59410 1 4 s -0.28680 1 5 s -0.31206 1 1 pz 0.57041 3 5 s 0.29373 3 1 py -0.48138 3 1 pz -0.26220 7 1 s -0.37809 9 1 s -0.57642 9 3 s 0.43010 8.3 2.00000 -0.40638 1 5 s 0.33528 1 1 pz 0.26898 3 5 s -0.32808 3 1 pz -0.44380 5 2 s 0.41463 5 5 s 0.53213 5 1 pz 0.77549 9 3 s -0.26182 1.4 1.62366 -0.33949 1 1 px 0.31295 3 1 px 0.69994 5 1 px 0.43148 2.4 0.40272 0.05575 1 1 px -0.71734 5 1 px 0.74595 3.4 0.08068 0.35631 1 1 px 0.75837 1 3 px 0.26973 3 1 px -0.74961 5 1 px 0.75519 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 0.93262283 -0.02106369 220 ba0 -0.00358499 -0.48449920 220 ab0 0.00358499 0.48449920 2ba 200 0.02476442 0.38474202 2ab 200 -0.02476442 -0.38474202 200 220 -0.15724538 -0.00200637 222 000 -0.14059877 0.00314920 ab0 220 -0.02428301 0.12833771 ba0 220 0.02428301 -0.12833771 220 0ba 0.01465104 0.11378762 220 0ab -0.01465104 -0.11378762 b2b aa0 0.01872363 0.11150519 a2a bb0 0.01872363 0.11150519 a2b ba0 -0.03323127 -0.10576873 b2a ab0 -0.03323127 -0.10576873 2ab ba0 0.10028315 -0.03695375 2ba ab0 0.10028315 -0.03695375 200 2ba -0.02043065 -0.09844173 200 2ab 0.02043065 0.09844173 2ab b0a -0.00540782 0.09430456 2ba a0b -0.00540782 0.09430456 2aa b0b 0.00316320 -0.09136334 2bb a0a 0.00316320 -0.09136334 ab2 200 0.00173619 -0.08883916 ba2 200 -0.00173619 0.08883916 2ab ab0 -0.07957771 0.01459883 2ba ba0 -0.07957771 0.01459883 ba0 2ab 0.06461585 -0.02723970 ab0 2ba 0.06461585 -0.02723970 b2a a0b -0.06459004 -0.01376845 a2b b0a -0.06459004 -0.01376845 0ab 220 0.00018354 0.05917963 0ba 220 -0.00018354 -0.05917963 a2b 200 0.00525844 0.05863661 b2a 200 -0.00525844 -0.05863661 022 ba0 0.00328338 0.05368742 022 ab0 -0.00328338 -0.05368742 200 ba2 0.00216184 0.05023559 200 ab2 -0.00216184 -0.05023559 Energy: -262.81919806 -262.63099222 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.41 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 61.63 11.80 49.70 0.01 REAL TIME * 71.03 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: 4.67 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 -262.81919806 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.46D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions: 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= 0.10D-01 FXMAX= 0.41D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50772379 Zeroth-order valence energy: -21.46063668 Zeroth-order total energy: -134.69806738 First-order energy: -128.12113067 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 1.06600983 -0.01980295 -262.83900101 -0.01980295 -0.87344126 0.66D-01 0.17D+00 7.76 2 1 1 1.23780645 -0.94656405 -263.76576210 -0.92676110 0.00121604 0.55D-04 0.13D-03 11.90 3 1 1 1.23717528 -0.94689590 -263.76609395 -0.00033185 -0.00040286 0.71D-06 0.14D-06 16.05 4 1 1 1.23722125 -0.94691155 -263.76610960 -0.00001565 0.00000528 0.11D-08 0.25D-08 20.17 5 1 1 1.23722042 -0.94691129 -263.76610934 0.00000026 -0.00000144 0.21D-10 0.49D-11 24.30 6 1 1 1.23722058 -0.94691133 -263.76610938 -0.00000004 0.00000002 0.59D-13 0.10D-12 28.41 Energies without level shift correction: 6 1 1 1.23722058 -0.87574515 -263.69494321 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00523154 0.00253402 Space S -0.16221409 0.06500022 Space P -0.70829953 0.16968634 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.5% S 6.7% 3.8% P 0.2% 58.7% 2.6% Initialization: 23.9% Other: 1.6% Total CPU: 28.4 seconds ===================================== gnormi= 1.00253402 gnorms= 0.06500022 gnormp= 0.16968634 gnorm= 1.23722058 ecorri= -0.00523154 ecorrs= -0.16221409 ecorrp= -0.70829953 ecorr= -0.94691133 Reference coefficients greater than 0.0500000 ============================================= 222222222022222200 0.9326228 22222222/\22222/\0 -0.1798612 222222220022222220 -0.1572453 222222222222222000 -0.1405984 2222222/\0222222/\ -0.1096079 2222222/2\22222/0\ 0.0829574 2222222/2/22222\0\ 0.0800598 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 0.00253402 -0.00523154 0.93559797 Singles 0.06500022 -0.16221409 -0.35079237 Pairs 0.16968634 -0.70829951 -1.53171693 Total 1.23722058 -0.87574514 -0.94691133 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.81919806 Nuclear energy 208.27029309 Kinetic energy 263.09695672 One electron energy -767.23998657 Two electron energy 295.20358410 Virial quotient -1.00254337 Correlation energy -0.94691133 !RSPT2 STATE 1.1 Energy -263.766109384243 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.61301662 Dipole moment /Debye 0.00000000 0.00000000 -4.09961078 !RSPT expec <1.1|H|1.1> -263.598569242209 Correlation energy -0.96425406 !RSPT3 STATE 1.1 Energy -263.783452120291 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.41 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 178.71 117.08 11.80 49.70 0.01 REAL TIME * 190.71 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: 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 2 -262.63099222 1 -262.81919806 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.39D-02 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= 0.10D-01 FXMAX= 0.41D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50772379 Zeroth-order valence energy: -20.80906428 Zeroth-order total energy: -134.04649499 First-order energy: -128.58449724 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 2 1.07464188 -0.02239256 -262.65338479 -0.02239256 -0.87716154 0.75D-01 0.18D+00 3.11 2 1 2 1.25257568 -0.95581780 -263.58681002 -0.93342524 0.00073733 0.87D-04 0.12D-03 7.63 3 1 2 1.25237630 -0.95624422 -263.58723644 -0.00042642 -0.00034264 0.13D-05 0.26D-06 12.08 4 1 2 1.25244429 -0.95626678 -263.58725901 -0.00002256 0.00000288 0.56D-08 0.52D-08 16.57 5 1 2 1.25244537 -0.95626712 -263.58725935 -0.00000034 -0.00000162 0.17D-09 0.37D-10 20.90 6 1 2 1.25244576 -0.95626724 -263.58725946 -0.00000011 0.00000002 0.15D-11 0.79D-12 25.30 Energies without level shift correction: 6 1 2 1.25244576 -0.88053351 -263.51152573 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00509302 0.00281237 Space S -0.15590049 0.07395723 Space P -0.71954000 0.17567616 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.7% S 7.9% 4.5% P 0.3% 71.4% 2.9% Initialization: 1.4% Other: 1.9% Total CPU: 25.3 seconds ===================================== gnormi= 1.00281237 gnorms= 0.07395723 gnormp= 0.17567616 gnorm= 1.25244576 ecorri= -0.00509302 ecorrs= -0.15590049 ecorrp= -0.71954000 ecorr= -0.95626724 Reference coefficients greater than 0.0500000 ============================================= 222222222022222/\0 0.6851849 22222222/\22222200 -0.5441087 2222222/2/22222\\0 0.1931318 2222222/\022222220 0.1814979 2222222220222220/\ -0.1609191 22222222//22222\0\ -0.1582468 2222222200222222/\ 0.1392180 2222222/\222222200 -0.1256366 2222222/2\22222/\0 0.1000322 22222222/\22222/0\ -0.0972458 22222220/\22222220 0.0836931 2222222/2\22222200 0.0829184 222222202222222/\0 -0.0759246 222222220022222/\2 -0.0710431 22222222/\22222002 0.0652079 22222222/\22222/\0 0.0515563 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00281237 -0.00509302 0.94520508 Singles 0.07395723 -0.15590048 -0.33861864 Pairs 0.17567616 -0.71953998 -1.56285368 Total 1.25244576 -0.88053349 -0.95626724 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.63099222 Nuclear energy 208.27029309 Kinetic energy 263.53871899 One electron energy -766.97483384 Two electron energy 295.11728130 Virial quotient -1.00018419 Correlation energy -0.95626724 !RSPT2 STATE 2.1 Energy -263.587259461312 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.37832917 Dipole moment /Debye 0.00000000 0.00000000 -3.50313385 !RSPT expec <2.1|H|2.1> -263.397246273859 Correlation energy -0.95969162 !RSPT3 STATE 2.1 Energy -263.590683846235 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.41 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 296.07 117.35 117.08 11.80 49.70 0.01 REAL TIME * 309.98 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 -262.81919806 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.46D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions: 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= 0.10D-01 FXMAX= 0.41D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50772379 Zeroth-order valence energy: -14.08835876 Zeroth-order total energy: -127.32578947 First-order energy: -135.49340859 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 1.06208938 -0.01862681 -262.83782487 -0.01862681 -0.86801018 0.62D-01 0.17D+00 1.52 2 1 1 1.23285541 -0.93965237 -263.75885042 -0.92102555 0.00116245 0.49D-04 0.12D-03 6.12 3 1 1 1.23224317 -0.93995742 -263.75915548 -0.00030506 -0.00037690 0.60D-06 0.13D-06 11.22 4 1 1 1.23228655 -0.93997211 -263.75917017 -0.00001469 0.00000476 0.90D-09 0.20D-08 15.84 5 1 1 1.23228577 -0.93997186 -263.75916992 0.00000025 -0.00000129 0.16D-10 0.42D-11 20.40 6 1 1 1.23228591 -0.93997190 -263.75916996 -0.00000004 0.00000002 0.46D-13 0.77D-13 25.09 Energies without level shift correction: 6 1 1 1.23228591 -0.87028613 -263.68948418 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00507733 0.00236328 Space S -0.15830297 0.06117387 Space P -0.70690582 0.16874876 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.5% S 8.0% 4.5% P 0.3% 77.4% 3.0% Initialization: 1.4% Other: 1.9% Total CPU: 25.1 seconds ===================================== gnormi= 1.00236328 gnorms= 0.06117387 gnormp= 0.16874876 gnorm= 1.23228591 ecorri= -0.00507733 ecorrs= -0.15830297 ecorrp= -0.70690582 ecorr= -0.93997190 Reference coefficients greater than 0.0500000 ============================================= 222222222022222200 0.9326228 22222222/\22222/\0 -0.1798612 222222220022222220 -0.1572453 222222222222222000 -0.1405984 2222222/\0222222/\ -0.1096079 2222222/2\22222/0\ 0.0829574 2222222/2/22222\0\ 0.0800598 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 0.00236328 -0.00507733 0.92900412 Singles 0.06117387 -0.15830297 -0.34195730 Pairs 0.16874876 -0.70690581 -1.52701872 Total 1.23228591 -0.87028611 -0.93997190 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.81919806 Nuclear energy 208.27029309 Kinetic energy 263.09577905 One electron energy -767.25435950 Two electron energy 295.22489646 Virial quotient -1.00252148 Correlation energy -0.93997190 !RSPT2 STATE 1.1 Energy -263.759169957109 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.61610994 Dipole moment /Debye 0.00000000 0.00000000 -4.10747269 !RSPT expec <1.1|H|1.1> -263.601700753072 Correlation energy -0.96426705 !RSPT3 STATE 1.1 Energy -263.783465101598 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.41 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 412.99 116.93 117.35 117.08 11.80 49.70 0.01 REAL TIME * 428.80 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: 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 2 -262.63099222 1 -262.81919806 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.39D-02 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= 0.10D-01 FXMAX= 0.41D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50772379 Zeroth-order valence energy: -13.77381535 Zeroth-order total energy: -127.01124605 First-order energy: -135.61974617 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 2 1.05795206 -0.01738562 -262.64837784 -0.01738562 -0.85920201 0.58D-01 0.17D+00 3.17 2 1 2 1.23179728 -0.93145393 -263.56244615 -0.91406831 0.00067102 0.57D-04 0.88D-04 8.53 3 1 2 1.23152342 -0.93176237 -263.56275460 -0.00030844 -0.00027217 0.51D-06 0.14D-06 13.90 4 1 2 1.23157747 -0.93178001 -263.56277224 -0.00001764 0.00000186 0.14D-08 0.20D-08 19.25 5 1 2 1.23157748 -0.93178000 -263.56277223 0.00000001 -0.00000102 0.20D-10 0.70D-11 24.51 Energies without level shift correction: 5 1 2 1.23157748 -0.86230676 -263.49329898 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00462937 0.00224836 Space S -0.14369905 0.05743418 Space P -0.71397834 0.17189493 ===================================== Analysis of CPU times by interactions ===================================== I S P I 10.2% S 6.8% 3.8% P 0.4% 73.2% 2.5% Initialization: 1.4% Other: 1.6% Total CPU: 24.5 seconds ===================================== gnormi= 1.00224836 gnorms= 0.05743418 gnormp= 0.17189493 gnorm= 1.23157748 ecorri= -0.00462937 ecorrs= -0.14369905 ecorrp= -0.71397834 ecorr= -0.93178000 Reference coefficients greater than 0.0500000 ============================================= 222222222022222/\0 0.6851849 22222222/\22222200 -0.5441087 2222222/2/22222\\0 0.1931318 2222222/\022222220 0.1814979 2222222220222220/\ -0.1609191 22222222//22222\0\ -0.1582468 2222222200222222/\ 0.1392180 2222222/\222222200 -0.1256366 2222222/2\22222/\0 0.1000322 22222222/\22222/0\ -0.0972458 22222220/\22222220 0.0836931 2222222/2\22222200 0.0829184 222222202222222/\0 -0.0759246 222222220022222/\2 -0.0710431 22222222/\22222002 0.0652079 22222222/\22222/\0 0.0515563 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00224836 -0.00462936 0.92177531 Singles 0.05743418 -0.14369905 -0.31055282 Pairs 0.17189493 -0.71397834 -1.54300249 Total 1.23157748 -0.86230675 -0.93178000 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.63099222 Nuclear energy 208.27029309 Kinetic energy 263.55743185 One electron energy -767.05585214 Two electron energy 295.22278683 Virial quotient -1.00002026 Correlation energy -0.93178000 !RSPT2 STATE 2.1 Energy -263.562772226437 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.38835674 Dipole moment /Debye 0.00000000 0.00000000 -3.52861973 !RSPT expec <2.1|H|2.1> -263.408684987089 Correlation energy -0.95778908 !RSPT3 STATE 2.1 Energy -263.588781300363 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.41 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 530.29 117.28 116.93 117.35 117.08 11.80 49.70 0.01 REAL TIME * 547.89 SEC DISK USED * 9.71 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.588781300363 RS3 RS3 RS3 RS3 MULTI -263.58878130 -263.78346510 -263.59068385 -263.78345212 -262.63099222 ********************************************************************************************************************************** Molpro calculation terminated