Working directory : /state/partition1/1196037/molpro.ttkl89PaZm/ Global scratch directory : /state/partition1/1196037/molpro.ttkl89PaZm/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1196037/molpro.ttkl89PaZm/ 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 ***,tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,1Au,2Au calculation memory,2000,m file,2,tetra_sa3cas10_avtz_au.wfu GEOMTYP=xyz GEOMETRY={ 8 CC3/aug-cc-pVTZ S0 optimised geometry C 0.0000000000 0.0000000000 1.2605433161 C 0.0000000000 0.0000000000 -1.2605433161 N 0.0000000000 1.1942113802 0.6613300177 N 0.0000000000 -1.1942113802 0.6613300177 N 0.0000000000 1.1942113802 -0.6613300177 N 0.0000000000 -1.1942113802 -0.6613300177 H 0.0000000000 0.0000000000 2.3381742738 H 0.0000000000 0.0000000000 -2.3381742738} BASIS=AVTZ INT {MULTI occ,6,2,4,1,5,2,3,1 closed,5,0,3,0,4,0,2,0 wf,42,1,0 wf,42,8,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,8,0} {RS3,shift=0.3 wf,42,8,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,8,0} {RS3,shift=0.3,ipea=0.25 wf,42,8,0 state,1,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,1Au,2Au calculation 64 bit serial version DATE: 23-Jan-22 TIME: 08:52:40 ********************************************************************************************************************************** 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 tetra_sa3cas10_avtz_au.wfu assigned. Implementation=df Size= 19.59 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _JOULE = 0.00000000 _PLANCK = 0.00000000 _ENULL = 0.00000000 _AMU2AU = 1822.88839000 _EV = 0.03674932 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _HERTZ = 0.00000000 _HZ = 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 _NELEC = 42.00000000 _PROGRAM = RS3 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _HOMO = 3.70000000 _EHOMO = -0.41619490 _LUMO = 1.80000000 _ELUMO = 0.03523420 _EMP2 = -295.61504366 _EMP3 = -295.58825939 _ENERGC(1:2) = -295.42778732 -295.36227504 _ENERGR = -294.55490854 _ENERGU = -295.53107273 _ENERGY = -295.58825939 _ENERGY_METHOD = RS3 _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -294.65384999 _ENUC = 212.85767471 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _TROV = 1.00000000 _HMAT = -295.36227504 _VERSION = 0.20190010D+07 _DATE = 15-Nov-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/TETRAZINE/molpro.xml _PGROUP = D2h _TIME = 16:23:16 _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) = -0.00000000 -0.00000000 -0.00000000 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = 0.00000000 0.00000000 0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 19.59 500 610 700 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 * 31.08 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ 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 D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 2.382081636 2 C 6.00 0.000000000 0.000000000 -2.382081636 3 N 7.00 0.000000000 2.256732443 1.249732611 4 N 7.00 0.000000000 -2.256732443 1.249732611 5 N 7.00 0.000000000 2.256732443 -1.249732611 6 N 7.00 0.000000000 -2.256732443 -1.249732611 7 H 1.00 0.000000000 0.000000000 4.418509009 8 H 1.00 0.000000000 0.000000000 -4.418509009 Bond lengths in Bohr (Angstrom) 1-3 2.524887252 1-4 2.524887252 1-7 2.036427373 2-5 2.524887252 2-6 2.524887252 ( 1.336112794) ( 1.336112794) ( 1.077630958) ( 1.336112794) ( 1.336112794) 2-8 2.036427373 3-5 2.499465223 4-6 2.499465223 ( 1.077630958) ( 1.322660035) ( 1.322660035) Bond angles 1-3-5 116.64588899 1-4-6 116.64588899 2-5-3 116.64588899 2-6-4 116.64588899 3-1-4 126.70822202 3-1-7 116.64588899 4-1-7 116.64588899 5-2-6 126.70822202 5-2-8 116.64588899 6-2-8 116.64588899 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 456 NUMBER OF SYMMETRY AOS: 398 NUMBER OF CONTRACTIONS: 322 ( 60Ag + 32B3u + 46B2u + 23B1g + 60B1u + 32B2g + 46B3g + 23Au ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 0B3u + 1B2u + 0B1g + 2B1u + 0B2g + 1B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 26 ( 6Ag + 2B3u + 4B2u + 1B1g + 6B1u + 2B2g + 4B3g + 1Au ) NUCLEAR REPULSION ENERGY 212.85767471 Eigenvalues of metric 1 0.534E-04 0.126E-03 0.489E-03 0.757E-03 0.108E-02 0.138E-02 0.200E-02 0.250E-02 2 0.295E-02 0.656E-02 0.110E-01 0.170E-01 0.293E-01 0.367E-01 0.495E-01 0.740E-01 3 0.232E-03 0.731E-03 0.117E-02 0.220E-02 0.243E-02 0.300E-02 0.383E-02 0.775E-02 4 0.450E-02 0.204E-01 0.418E-01 0.563E-01 0.108E+00 0.147E+00 0.171E+00 0.251E+00 5 0.153E-04 0.204E-04 0.317E-04 0.414E-04 0.105E-03 0.405E-03 0.645E-03 0.915E-03 6 0.803E-03 0.222E-02 0.351E-02 0.527E-02 0.785E-02 0.141E-01 0.205E-01 0.232E-01 7 0.202E-04 0.252E-04 0.149E-03 0.351E-03 0.428E-03 0.114E-02 0.184E-02 0.250E-02 8 0.181E-02 0.238E-02 0.107E-01 0.144E-01 0.255E-01 0.404E-01 0.539E-01 0.851E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 1286.341 MB (compressed) written to integral file ( 64.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 172927595. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 31999362 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 248995728. AND WROTE 171947226. INTEGRALS IN 496 RECORDS. CPU TIME: 7.48 SEC, REAL TIME: 9.02 SEC SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.75 SEC, REAL TIME: 3.37 SEC FILE SIZES: FILE 1: 1318.8 MBYTE, FILE 4: 2080.4 MBYTE, TOTAL: 3399.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 922.65 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 25.29 25.17 0.01 REAL TIME * 28.71 SEC DISK USED * 3.19 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: 14 ( 5 0 3 0 4 0 2 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) State symmetry 1 Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 670 (1824 determinants, 14400 intermediate states) State symmetry 2 Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=8 Number of states: 2 Number of CSFs: 610 (1792 determinants, 14400 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (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: 1074 ( 14 closed/active, 702 closed/virtual, 0 active/active, 358 active/virtual ) Total number of variables: 6482 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 8 45 0 -294.65384999 -294.65384999 -0.00000000 0.00002638 0.00000001 0.00000003 0.18E-08 2.00 CONVERGENCE REACHED! Final gradient: 0.00000002 ( 0.17E-07) Final energy: -294.65384999 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99928 2.1 2.00000 0.00000 1 1 s 1.00031 3.1 2.00000 0.00000 1 2 s 0.39429 3 2 s 0.78615 4.1 2.00000 0.00000 1 2 s 0.65951 3 2 s -0.29714 3 1 py -0.34984 3 1 pz 0.51454 7 1 s 0.34751 5.1 2.00000 0.00000 1 1 pz 0.62284 3 1 py 0.46048 7 1 s 0.65248 7 3 s -0.34967 6.1 1.00000 0.00000 3 2 s 0.33156 3 1 py 0.38676 3 1 pz 0.76655 7 1 s -0.37782 1.2 1.00000 0.00000 1 1 px 0.42745 3 1 px 0.70191 2.2 1.00000 0.00000 1 1 px 0.86751 3 1 px -0.60794 1.3 2.00000 0.00000 3 1 s 0.99931 2.3 2.00000 0.00000 3 2 s 0.88979 3 1 pz -0.25085 3.3 2.00000 0.00000 1 1 py 0.57092 3 1 py -0.49711 3 1 pz 0.65142 4.3 1.00000 0.00000 3 1 py 0.70851 3 1 pz 0.57469 1.4 1.00000 0.00000 3 1 px 0.87920 1.5 2.00000 0.00000 3 1 s 0.99922 2.5 2.00000 0.00000 1 1 s 1.00072 3.5 2.00000 0.00000 1 2 s 0.72138 3 2 s 0.57119 3 1 py -0.28998 4.5 2.00000 0.00000 1 1 pz 0.67491 3 2 s -0.32237 7 1 s 0.78248 7 3 s -0.44774 5.5 1.00000 0.00000 1 2 s -0.37393 3 2 s 0.64938 3 4 s 0.32597 3 5 s 0.59040 3 1 pz 0.26529 3 1 py 0.66847 1.6 1.00000 0.00000 1 1 px 0.68587 3 1 px 0.57783 2.6 1.00000 0.00000 1 1 px -0.76890 3 1 px 1.05167 1.7 2.00000 0.00000 3 1 s 0.99842 2.7 2.00000 0.00000 1 1 py 0.52382 3 2 s 0.79047 3 1 pz 0.29458 3 3 pz -0.28022 3.7 1.00000 0.00000 1 1 py -0.45271 3 2 s 0.41561 3 5 s 0.30738 3 1 py 0.87512 1.8 1.00000 0.00000 3 1 px 1.06019 CI Coefficients of symmetry 1 ============================= 2 20 2 2 2 20 2 0 0.92114513 2 20 2 0 2 20 2 2 -0.17446161 2 22 2 2 2 00 2 0 -0.13904036 2 2a 2 b 2 a0 2 b 0.11236853 2 2b 2 a 2 b0 2 a 0.11236853 2 2a 2 b 2 b0 2 a -0.08214603 2 2b 2 a 2 a0 2 b -0.08214603 2 a0 2 b 2 2a 2 b 0.07568354 2 b0 2 a 2 2b 2 a 0.07568354 2 ba 2 2 2 ab 2 0 -0.06578829 2 ab 2 2 2 ba 2 0 -0.06578829 2 a0 2 b 2 2b 2 a -0.05486536 2 b0 2 a 2 2a 2 b -0.05486536 2 20 2 2 2 00 2 2 -0.05336346 Energy: -294.78886500 CI Coefficients of symmetry 8 ============================= 2 2b 2 2 2 20 a 0 0.61009428 -0.09939814 2 2a 2 2 2 20 b 0 -0.61009428 0.09939814 a 20 2 2 2 20 2 b 0.09172959 0.58763940 b 20 2 2 2 20 2 a -0.09172959 -0.58763940 2 20 2 b a 20 2 2 0.05104818 0.18366242 2 20 2 a b 20 2 2 -0.05104818 -0.18366242 2 2b 2 2 a b0 2 a -0.14356955 -0.01384730 2 2a 2 2 b a0 2 b -0.14356955 -0.01384730 2 2a a b 2 20 2 b 0.01355671 0.11878330 2 2b b a 2 20 2 a 0.01355671 0.11878330 2 20 2 b 2 2a a b 0.02102629 -0.10127027 2 20 2 a 2 2b b a 0.02102629 -0.10127027 2 2b a a 2 20 2 b 0.04719199 -0.09026892 2 2a b b 2 20 2 a 0.04719199 -0.09026892 2 20 a 2 2 2b 2 0 0.05448696 0.08924510 2 20 b 2 2 2a 2 0 -0.05448696 -0.08924510 2 2b 2 2 a a0 2 b 0.08395145 0.00982949 2 2a 2 2 b b0 2 a 0.08395145 0.00982949 2 b0 2 2 2 20 a 2 -0.08206624 0.06049548 2 a0 2 2 2 20 b 2 0.08206624 -0.06049548 2 2a 2 0 2 20 b 2 0.08034217 0.00704087 2 2b 2 0 2 20 a 2 -0.08034217 -0.00704087 2 2a 2 2 2 bb a 0 0.07988451 -0.00785514 2 2b 2 2 2 aa b 0 0.07988451 -0.00785514 a 22 2 2 2 00 2 b -0.01181269 -0.07625676 b 22 2 2 2 00 2 a 0.01181269 0.07625676 2 20 2 b 2 2b a a -0.06321109 0.07083839 2 20 2 a 2 2a b b -0.06321109 0.07083839 a 20 2 2 2 bb 2 a 0.01948957 -0.06586622 b 20 2 2 2 aa 2 b 0.01948957 -0.06586622 2 2b 2 2 2 ba a 0 -0.06357194 -0.00660968 2 2a 2 2 2 ab b 0 -0.06357194 -0.00660968 2 2b a b 2 20 2 a -0.06074870 -0.02851438 2 2a b a 2 20 2 b -0.06074870 -0.02851438 a ba 2 2 2 20 2 b -0.00479651 -0.06017124 b ab 2 2 2 20 2 a -0.00479651 -0.06017124 2 2b 2 2 b a0 2 a 0.05961810 0.00401781 2 2a 2 2 a b0 2 b 0.05961810 0.00401781 a bb 2 2 2 20 2 a -0.01952034 0.05932738 b aa 2 2 2 20 2 b -0.01952034 0.05932738 2 b2 2 2 2 20 a 0 0.05750908 -0.02032766 2 a2 2 2 2 20 b 0 -0.05750908 0.02032766 2 22 2 a b 20 2 0 -0.05516118 0.02649287 2 22 2 b a 20 2 0 0.05516118 -0.02649287 2 2b 2 2 2 00 a 2 -0.05353994 0.02568404 2 2a 2 2 2 00 b 2 0.05353994 -0.02568404 Energy: -294.61777643 -294.55490854 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -294.788865003910 Nuclear energy 212.85767471 Kinetic energy 294.37015365 One electron energy -820.83538420 Two electron energy 313.18884449 Virial ratio 2.00142240 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.8 ===================== !MCSCF STATE 1.8 Energy -294.617776429684 Nuclear energy 212.85767471 Kinetic energy 294.19986883 One electron energy -820.78995034 Two electron energy 313.31449921 Virial ratio 2.00142049 !MCSCF STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 2.8 ===================== !MCSCF STATE 2.8 Energy -294.554908537008 Nuclear energy 212.85767471 Kinetic energy 294.68880568 One electron energy -821.19719714 Two electron energy 313.78461389 Virial ratio 1.99954563 !MCSCF STATE 2.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 State-averaged charge density matrix saved on record 2141.2 (density set 1) No non-zero expectation values PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.65185 3 1 s 0.99928 2.1 2.00000 -11.31590 1 1 s 1.00031 3.1 2.00000 -1.43045 1 2 s 0.39429 3 2 s 0.78615 4.1 2.00000 -0.95133 1 2 s 0.65951 3 2 s -0.29714 3 1 py -0.34984 3 1 pz 0.51454 7 1 s 0.34751 5.1 2.00000 -0.71819 1 1 pz 0.62284 3 1 py 0.46048 7 1 s 0.65248 7 3 s -0.34967 6.1 1.73505 -0.50112 3 2 s 0.33156 3 1 py 0.38676 3 1 pz 0.76655 7 1 s -0.37782 1.2 1.93953 -0.63615 1 1 px 0.42745 3 1 px 0.70191 2.2 0.41585 0.04276 1 1 px 0.86751 3 1 px -0.60794 1.3 2.00000 -15.65187 3 1 s 0.99931 2.3 2.00000 -1.32843 3 2 s 0.88979 3 1 pz -0.25085 3.3 2.00000 -0.77840 1 1 py 0.57092 3 1 py -0.49711 3 1 pz 0.65142 4.3 1.96072 -0.53832 3 1 py 0.70851 3 1 pz 0.57469 1.4 1.85623 -0.49127 3 1 px 0.87920 1.5 2.00000 -15.65105 3 1 s 0.99922 2.5 2.00000 -11.31592 1 1 s 1.00072 3.5 2.00000 -1.17506 1 2 s 0.72138 3 2 s 0.57119 3 1 py -0.28998 4.5 2.00000 -0.68311 1 1 pz 0.67491 3 2 s -0.32237 7 1 s 0.78248 7 3 s -0.44774 5.5 1.93918 -0.51024 1 2 s -0.37393 3 2 s 0.64938 3 4 s 0.32597 3 5 s 0.59040 3 1 pz 0.26529 3 1 py 0.66847 1.6 1.88434 -0.42646 1 1 px 0.68587 3 1 px 0.57783 2.6 0.09263 0.29610 1 1 px -0.76890 3 1 px 1.05167 1.7 2.00000 -15.65105 3 1 s 0.99842 2.7 2.00000 -1.01374 1 1 py 0.52382 3 2 s 0.79047 3 1 pz 0.29458 3 3 pz -0.28022 3.7 1.68958 -0.36604 1 1 py -0.45271 3 2 s 0.41561 3 5 s 0.30738 3 1 py 0.87512 1.8 0.48690 -0.03240 3 1 px 1.06019 Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 2 20 2 2 2 20 2 0 0.92114513 2 20 2 0 2 20 2 2 -0.17446161 2 22 2 2 2 00 2 0 -0.13904036 2 2a 2 b 2 a0 2 b 0.11236853 2 2b 2 a 2 b0 2 a 0.11236853 2 2a 2 b 2 b0 2 a -0.08214603 2 2b 2 a 2 a0 2 b -0.08214603 2 a0 2 b 2 2a 2 b 0.07568354 2 b0 2 a 2 2b 2 a 0.07568354 2 ba 2 2 2 ab 2 0 -0.06578829 2 ab 2 2 2 ba 2 0 -0.06578829 2 a0 2 b 2 2b 2 a -0.05486536 2 b0 2 a 2 2a 2 b -0.05486536 2 20 2 2 2 00 2 2 -0.05336346 Energy: -294.78886500 CI Coefficients of symmetry 8 ============================= 2 2b 2 2 2 20 a 0 0.61009428 -0.09939814 2 2a 2 2 2 20 b 0 -0.61009428 0.09939814 a 20 2 2 2 20 2 b 0.09172959 0.58763940 b 20 2 2 2 20 2 a -0.09172959 -0.58763940 2 20 2 b a 20 2 2 0.05104818 0.18366242 2 20 2 a b 20 2 2 -0.05104818 -0.18366242 2 2b 2 2 a b0 2 a -0.14356955 -0.01384730 2 2a 2 2 b a0 2 b -0.14356955 -0.01384730 2 2a a b 2 20 2 b 0.01355671 0.11878330 2 2b b a 2 20 2 a 0.01355671 0.11878330 2 20 2 b 2 2a a b 0.02102629 -0.10127027 2 20 2 a 2 2b b a 0.02102629 -0.10127027 2 2b a a 2 20 2 b 0.04719199 -0.09026892 2 2a b b 2 20 2 a 0.04719199 -0.09026892 2 20 a 2 2 2b 2 0 0.05448696 0.08924510 2 20 b 2 2 2a 2 0 -0.05448696 -0.08924510 2 2b 2 2 a a0 2 b 0.08395145 0.00982949 2 2a 2 2 b b0 2 a 0.08395145 0.00982949 2 b0 2 2 2 20 a 2 -0.08206624 0.06049548 2 a0 2 2 2 20 b 2 0.08206624 -0.06049548 2 2a 2 0 2 20 b 2 0.08034217 0.00704087 2 2b 2 0 2 20 a 2 -0.08034217 -0.00704087 2 2a 2 2 2 bb a 0 0.07988451 -0.00785514 2 2b 2 2 2 aa b 0 0.07988451 -0.00785514 a 22 2 2 2 00 2 b -0.01181269 -0.07625676 b 22 2 2 2 00 2 a 0.01181269 0.07625676 2 20 2 b 2 2b a a -0.06321109 0.07083839 2 20 2 a 2 2a b b -0.06321109 0.07083839 a 20 2 2 2 bb 2 a 0.01948957 -0.06586622 b 20 2 2 2 aa 2 b 0.01948957 -0.06586622 2 2b 2 2 2 ba a 0 -0.06357194 -0.00660968 2 2a 2 2 2 ab b 0 -0.06357194 -0.00660968 2 2b a b 2 20 2 a -0.06074870 -0.02851438 2 2a b a 2 20 2 b -0.06074870 -0.02851438 a ba 2 2 2 20 2 b -0.00479651 -0.06017124 b ab 2 2 2 20 2 a -0.00479651 -0.06017124 2 2b 2 2 b a0 2 a 0.05961810 0.00401781 2 2a 2 2 a b0 2 b 0.05961810 0.00401781 a bb 2 2 2 20 2 a -0.01952034 0.05932738 b aa 2 2 2 20 2 b -0.01952034 0.05932738 2 b2 2 2 2 20 a 0 0.05750908 -0.02032766 2 a2 2 2 2 20 b 0 -0.05750908 0.02032766 2 22 2 a b 20 2 0 -0.05516118 0.02649287 2 22 2 b a 20 2 0 0.05516118 -0.02649287 2 2b 2 2 2 00 a 2 -0.05353994 0.02568404 2 2a 2 2 2 00 b 2 0.05353994 -0.02568404 Energy: -294.61777643 -294.55490854 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 28.64 3.35 25.17 0.01 REAL TIME * 32.44 SEC DISK USED * 3.19 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: 390 conf 670 CSFs N elec internal: 36606 conf 88770 CSFs N-1 el internal: 76788 conf 358740 CSFs N-2 el internal: 44177 conf 350834 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 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 1.17 sec, npass= 1 Memory used: 2.46 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.78886500 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.53D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358740 Number of internal configurations: 11301 Number of singly external configurations: 13307036 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15139127 Total number of uncontracted configurations: 2014158243 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.66D-01 FXMAX= 0.77D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34592297 Zeroth-order valence energy: -23.33238621 Zeroth-order total energy: -158.82063447 First-order energy: -135.96823053 Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.63 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1001177 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 1.07512648 -0.02253794 -294.81140295 -0.02253794 -0.93102546 0.75D-01 0.17D+00 4.95 2 1 1 1.24376082 -1.00630198 -295.79516698 -0.98376403 0.00106841 0.90D-04 0.11D-03 13.69 3 1 1 1.24371445 -1.00682835 -295.79569335 -0.00052637 -0.00043396 0.80D-06 0.13D-06 22.53 4 1 1 1.24376012 -1.00684400 -295.79570901 -0.00001566 0.00000356 0.30D-08 0.19D-08 31.48 5 1 1 1.24375925 -1.00684374 -295.79570874 0.00000027 -0.00000164 0.31D-10 0.58D-11 40.38 6 1 1 1.24375940 -1.00684378 -295.79570879 -0.00000004 0.00000002 0.22D-12 0.86D-13 49.33 Energies without level shift correction: 6 1 1 1.24375940 -0.93371596 -295.72258097 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00453649 0.00204180 Space S -0.18945155 0.07434545 Space P -0.73972793 0.16737215 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.0% S 16.1% 14.4% P 0.2% 58.2% 0.5% Initialization: 5.2% Other: 2.4% Total CPU: 49.3 seconds ===================================== gnormi= 1.00204180 gnorms= 0.07434545 gnormp= 0.16737215 gnorm= 1.24375940 ecorri= -0.00453649 ecorrs= -0.18945155 ecorrp= -0.73972793 ecorr= -1.00684378 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9211451 22222/222\222/022\ 0.1945144 222220222022220222 -0.1744615 222222222222200220 -0.1390408 2222/0222\2222/22\ 0.1305491 2222/\2222222/\220 0.0845176 2222//2222222\\220 0.0815083 222220222222200222 -0.0533628 22222/222/222\022\ -0.0523465 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 0.00204180 -0.00453649 0.99706021 Singles 0.07434545 -0.18945154 -0.40857845 Pairs 0.16737215 -0.73972792 -1.59532554 Total 1.24375940 -0.93371595 -1.00684378 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.78886500 Nuclear energy 212.85767471 Kinetic energy 295.00198359 One electron energy -820.46077175 Two electron energy 311.80738826 Virial quotient -1.00269058 Correlation energy -1.00684378 !RSPT2 STATE 1.1 Energy -295.795708785750 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.1|H|1.1> -295.602995631658 Correlation energy -1.01258261 !RSPT3 STATE 1.1 Energy -295.801447615159 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 576.42 547.78 3.35 25.17 0.01 REAL TIME * 585.94 SEC DISK USED * 3.19 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: 8 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 350 conf 610 CSFs N elec internal: 36606 conf 88770 CSFs N-1 el internal: 75260 conf 358244 CSFs N-2 el internal: 40780 conf 348877 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 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.61777643 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.56D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358244 Number of internal configurations: 11048 Number of singly external configurations: 13303514 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15135352 Total number of uncontracted configurations: 2002837111 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.70D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34592297 Zeroth-order valence energy: -22.53281291 Zeroth-order total energy: -158.02106118 First-order energy: -136.59671525 Diagonal Coupling coefficients finished. Storage:15286285 words, CPU-Time: 0.71 seconds. Energy denominators for pairs finished in 0 passes. Storage: 990576 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 1.10834738 -0.03250422 -294.65028064 -0.03250422 -0.97815442 0.11D+00 0.17D+00 3.85 2 1 1 1.28409328 -1.06971415 -295.68749058 -1.03720993 0.00143253 0.29D-03 0.13D-03 12.79 3 1 1 1.28399326 -1.07051544 -295.68829187 -0.00080129 -0.00060563 0.34D-05 0.38D-06 21.75 4 1 1 1.28407993 -1.07054588 -295.68832231 -0.00003044 0.00000679 0.47D-07 0.71D-08 30.65 5 1 1 1.28408232 -1.07054664 -295.68832307 -0.00000076 -0.00000361 0.15D-08 0.84D-10 39.56 6 1 1 1.28408265 -1.07054674 -295.68832317 -0.00000010 0.00000009 0.39D-10 0.24D-11 48.46 Energies without level shift correction: 6 1 1 1.28408265 -0.98532195 -295.60309838 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00961680 0.00684490 Space S -0.23623003 0.10717813 Space P -0.73947513 0.17005962 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.6% S 16.3% 14.6% P 0.3% 59.8% 0.5% Initialization: 2.4% Other: 2.5% Total CPU: 48.5 seconds ===================================== gnormi= 1.00684490 gnorms= 0.10717813 gnormp= 0.17005962 gnorm= 1.28408265 ecorri= -0.00961680 ecorrs= -0.23623003 ecorrp= -0.73947513 ecorr= -1.07054674 Reference coefficients greater than 0.0500000 ============================================= 22222/2222222202\0 0.8628028 22222/222222\/022\ 0.2275212 222/2022222222022\ -0.1297297 2222/02222222202\2 -0.1160584 22222/2220222202\2 -0.1136214 22222/2222222/\2\0 0.1101105 222220222/2222/2\\ 0.1094834 22222/22\/2222022\ 0.1079405 22222/222222/\022\ -0.1032618 22222/2222222\/2\0 0.0961966 2222//222\2222/2\\ 0.0911142 2222/22222222202\0 0.0813298 222222222/22\20220 0.0780095 22222022/22222\220 -0.0770571 22222/2222222002\2 -0.0757166 222220222/22\20222 0.0721944 22222022/2222\0222 0.0654505 22220/2222222202\2 -0.0632418 22222/2222222022\0 -0.0592691 2222/22222222\/2\0 0.0584213 222/2\222/2222\220 0.0563636 22222/222222\0/22\ -0.0543306 RESULTS FOR STATE 1.8 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00684490 -0.00961679 1.04964950 Singles 0.10717813 -0.23622999 -0.51332515 Pairs 0.17005962 -0.73947511 -1.60687109 Total 1.28408265 -0.98532189 -1.07054674 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.61777643 Nuclear energy 212.85767471 Kinetic energy 294.91883598 One electron energy -820.26841752 Two electron energy 311.72241964 Virial quotient -1.00260915 Correlation energy -1.07054674 !RSPT2 STATE 1.8 Energy -295.688323170843 Properties without orbital relaxation: !RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.8|H|1.8> -295.427787320463 Correlation energy -1.04012090 !RSPT3 STATE 1.8 Energy -295.657897325271 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 1107.39 530.97 547.78 3.35 25.17 0.01 REAL TIME * 1122.46 SEC DISK USED * 3.19 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: 8 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 350 conf 610 CSFs N elec internal: 36606 conf 88770 CSFs N-1 el internal: 75260 conf 358244 CSFs N-2 el internal: 40780 conf 348877 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 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -294.55490854 1 -294.61777643 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.59D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358244 Number of internal configurations: 11048 Number of singly external configurations: 13303514 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15135352 Total number of uncontracted configurations: 2002837111 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.54D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34592297 Zeroth-order valence energy: -22.21913271 Zeroth-order total energy: -157.70738098 First-order energy: -136.84752756 Diagonal Coupling coefficients finished. Storage:15286285 words, CPU-Time: 0.84 seconds. Energy denominators for pairs finished in 0 passes. Storage: 990576 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 1.10384942 -0.03115483 -294.58606336 -0.03115483 -0.97235981 0.10D+00 0.17D+00 6.74 2 1 2 1.28095503 -1.05968116 -295.61458969 -1.02852633 0.00177465 0.23D-03 0.13D-03 15.69 3 1 2 1.27981541 -1.06010531 -295.61501384 -0.00042415 -0.00052258 0.23D-05 0.30D-06 24.63 4 1 2 1.27990368 -1.06013526 -295.61504380 -0.00002995 0.00000892 0.17D-07 0.55D-08 33.57 5 1 2 1.27990253 -1.06013497 -295.61504351 0.00000029 -0.00000268 0.45D-09 0.38D-10 42.46 6 1 2 1.27990311 -1.06013512 -295.61504366 -0.00000016 0.00000006 0.57D-11 0.10D-11 51.37 Energies without level shift correction: 6 1 2 1.27990311 -0.97616419 -295.53107273 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00890727 0.00737034 Space S -0.22338764 0.10233835 Space P -0.74386929 0.17019442 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.7% S 15.5% 13.8% P 0.3% 56.2% 0.5% Initialization: 2.6% Other: 2.4% Total CPU: 51.4 seconds ===================================== gnormi= 1.00737034 gnorms= 0.10233835 gnormp= 0.17019442 gnorm= 1.27990311 ecorri= -0.00890727 ecorrs= -0.22338764 ecorrp= -0.74386929 ecorr= -1.06013512 Reference coefficients greater than 0.0500000 ============================================= 222/2022222222022\ 0.8310477 222220222/22\20222 -0.2597383 22222/22/\2222022\ 0.2057406 22222/2222222202\0 0.1405707 222220222/2222\2/\ 0.1317049 22222022/22222\220 0.1262073 222220222/2222/2\\ 0.1226943 222/\/22222222022\ -0.1195020 222/2222222220022\ -0.1078420 222/202222222\/22\ 0.1027219 2222/02222222202\2 -0.0855506 22222022/2222\0222 -0.0665088 2222/0222222\2/22\ -0.0663801 222///2222222\\22\ 0.0633464 222/2/222\2222\220 0.0628098 22222/22\/2222022\ 0.0617501 22222222/2222\0220 -0.0605296 2222//222\22\20222 0.0542758 22222/22/\222/\22\ 0.0536171 222/2/222\222\0222 -0.0536131 222/\/2222222/\22\ -0.0531994 222/202222222/\22\ 0.0502486 RESULTS FOR STATE 2.8 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00737034 -0.00890726 1.04078813 Singles 0.10233835 -0.22338762 -0.48520746 Pairs 0.17019442 -0.74386928 -1.61571580 Total 1.27990311 -0.97616415 -1.06013512 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.55490854 Nuclear energy 212.85767471 Kinetic energy 295.21806372 One electron energy -820.54975045 Two electron energy 312.07703208 Virial quotient -1.00134470 Correlation energy -1.06013512 !RSPT2 STATE 2.8 Energy -295.615043661587 Properties without orbital relaxation: !RSPT2 STATE 2.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.8|H|2.8> -295.362275041593 Correlation energy -1.03335085 !RSPT3 STATE 2.8 Energy -295.588259390058 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 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 * 1635.97 528.58 530.97 547.78 3.35 25.17 0.01 REAL TIME * 1656.65 SEC DISK USED * 3.19 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: 390 conf 670 CSFs N elec internal: 36606 conf 88770 CSFs N-1 el internal: 76788 conf 358740 CSFs N-2 el internal: 44177 conf 350834 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 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.78886500 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.53D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358740 Number of internal configurations: 11301 Number of singly external configurations: 13307036 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15139127 Total number of uncontracted configurations: 2014158243 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.66D-01 FXMAX= 0.77D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34592297 Zeroth-order valence energy: -15.98001950 Zeroth-order total energy: -151.46826776 First-order energy: -143.32059724 Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.73 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1001177 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 1.07000512 -0.02100153 -294.80986654 -0.02100153 -0.92413965 0.70D-01 0.17D+00 3.79 2 1 1 1.23764000 -0.99763120 -295.78649621 -0.97662967 0.00099768 0.72D-04 0.10D-03 12.83 3 1 1 1.23760447 -0.99811665 -295.78698165 -0.00048545 -0.00039802 0.62D-06 0.10D-06 21.88 4 1 1 1.23764618 -0.99813082 -295.78699582 -0.00001417 0.00000284 0.18D-08 0.14D-08 30.89 5 1 1 1.23764538 -0.99813057 -295.78699557 0.00000025 -0.00000140 0.18D-10 0.39D-11 39.92 6 1 1 1.23764550 -0.99813060 -295.78699561 -0.00000003 0.00000001 0.92D-13 0.53D-13 48.93 Energies without level shift correction: 6 1 1 1.23764550 -0.92683695 -295.71570196 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00439640 0.00190135 Space S -0.18425375 0.06933711 Space P -0.73818680 0.16640704 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.4% S 16.7% 14.8% P 0.3% 59.3% 0.5% Initialization: 2.5% Other: 2.6% Total CPU: 48.9 seconds ===================================== gnormi= 1.00190135 gnorms= 0.06933711 gnormp= 0.16640704 gnorm= 1.23764550 ecorri= -0.00439640 ecorrs= -0.18425375 ecorrp= -0.73818680 ecorr= -0.99813060 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9211451 22222/222\222/022\ 0.1945144 222220222022220222 -0.1744615 222222222222200220 -0.1390408 2222/0222\2222/22\ 0.1305491 2222/\2222222/\220 0.0845176 2222//2222222\\220 0.0815083 222220222222200222 -0.0533628 22222/222/222\022\ -0.0523465 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 0.00190135 -0.00439640 0.98866143 Singles 0.06933711 -0.18425375 -0.39685363 Pairs 0.16640704 -0.73818679 -1.58993840 Total 1.23764550 -0.92683694 -0.99813060 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.78886500 Nuclear energy 212.85767471 Kinetic energy 294.99805920 One electron energy -820.45528118 Two electron energy 311.81061087 Virial quotient -1.00267438 Correlation energy -0.99813060 !RSPT2 STATE 1.1 Energy -295.786995607281 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.1|H|1.1> -295.607332099539 Correlation energy -1.01297211 !RSPT3 STATE 1.1 Energy -295.801837115079 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 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 * 2189.33 553.35 528.58 530.97 547.78 3.35 25.17 0.01 REAL TIME * 2215.61 SEC DISK USED * 3.19 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: 8 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 350 conf 610 CSFs N elec internal: 36606 conf 88770 CSFs N-1 el internal: 75260 conf 358244 CSFs N-2 el internal: 40780 conf 348877 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 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.61777643 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.56D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358244 Number of internal configurations: 11048 Number of singly external configurations: 13303514 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15135352 Total number of uncontracted configurations: 2002837111 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.70D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34592297 Zeroth-order valence energy: -15.47054940 Zeroth-order total energy: -150.95879766 First-order energy: -143.65897877 Diagonal Coupling coefficients finished. Storage:15286285 words, CPU-Time: 0.67 seconds. Energy denominators for pairs finished in 0 passes. Storage: 990576 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 1.08920710 -0.02676213 -294.64453856 -0.02676213 -0.95649430 0.89D-01 0.17D+00 3.82 2 1 1 1.25998623 -1.03995069 -295.65772712 -1.01318856 0.00121715 0.16D-03 0.10D-03 12.81 3 1 1 1.25966800 -1.04049782 -295.65827425 -0.00054713 -0.00046866 0.11D-05 0.19D-06 21.75 4 1 1 1.25974355 -1.04052298 -295.65829941 -0.00002516 0.00000334 0.54D-08 0.23D-08 30.70 5 1 1 1.25974304 -1.04052284 -295.65829927 0.00000014 -0.00000202 0.57D-10 0.11D-10 39.69 6 1 1 1.25974335 -1.04052293 -295.65829936 -0.00000009 0.00000002 0.46D-12 0.17D-12 48.67 Energies without level shift correction: 6 1 1 1.25974335 -0.96259993 -295.58037636 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00824066 0.00472305 Space S -0.22038939 0.08842359 Space P -0.73396987 0.16659670 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.6% S 16.3% 14.6% P 0.3% 59.9% 0.5% Initialization: 2.4% Other: 2.5% Total CPU: 48.7 seconds ===================================== gnormi= 1.00472305 gnorms= 0.08842359 gnormp= 0.16659670 gnorm= 1.25974335 ecorri= -0.00824066 ecorrs= -0.22038939 ecorrp= -0.73396987 ecorr= -1.04052293 Reference coefficients greater than 0.0500000 ============================================= 22222/2222222202\0 0.8628028 22222/222222\/022\ 0.2275212 222/2022222222022\ -0.1297297 2222/02222222202\2 -0.1160584 22222/2220222202\2 -0.1136214 22222/2222222/\2\0 0.1101105 222220222/2222/2\\ 0.1094834 22222/22\/2222022\ 0.1079405 22222/222222/\022\ -0.1032618 22222/2222222\/2\0 0.0961966 2222//222\2222/2\\ 0.0911142 2222/22222222202\0 0.0813298 222222222/22\20220 0.0780095 22222022/22222\220 -0.0770571 22222/2222222002\2 -0.0757166 222220222/22\20222 0.0721944 22222022/2222\0222 0.0654505 22220/2222222202\2 -0.0632418 22222/2222222022\0 -0.0592691 2222/22222222\/2\0 0.0584213 222/2\222/2222\220 0.0563636 22222/222222\0/22\ -0.0543306 RESULTS FOR STATE 1.8 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00472305 -0.00824066 1.02270741 Singles 0.08842359 -0.22038938 -0.47646006 Pairs 0.16659670 -0.73396986 -1.58677028 Total 1.25974335 -0.96259991 -1.04052293 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.61777643 Nuclear energy 212.85767471 Kinetic energy 294.91004511 One electron energy -820.32430522 Two electron energy 311.80833115 Virial quotient -1.00253723 Correlation energy -1.04052293 !RSPT2 STATE 1.8 Energy -295.658299361926 Properties without orbital relaxation: !RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.8|H|1.8> -295.444276467736 Correlation energy -1.04117792 !RSPT3 STATE 1.8 Energy -295.658954344807 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 2715.25 525.92 553.35 528.58 530.97 547.78 3.35 25.17 0.01 REAL TIME * 2747.07 SEC DISK USED * 3.19 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: 8 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 350 conf 610 CSFs N elec internal: 36606 conf 88770 CSFs N-1 el internal: 75260 conf 358244 CSFs N-2 el internal: 40780 conf 348877 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 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -294.55490854 1 -294.61777643 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.59D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358244 Number of internal configurations: 11048 Number of singly external configurations: 13303514 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15135352 Total number of uncontracted configurations: 2002837111 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.54D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34592297 Zeroth-order valence energy: -15.17069376 Zeroth-order total energy: -150.65894203 First-order energy: -143.89596651 Diagonal Coupling coefficients finished. Storage:15286285 words, CPU-Time: 0.77 seconds. Energy denominators for pairs finished in 0 passes. Storage: 990576 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 1.08476784 -0.02543035 -294.58033889 -0.02543035 -0.95049881 0.85D-01 0.17D+00 6.33 2 1 2 1.25632809 -1.02950209 -295.58441063 -1.00407174 0.00154794 0.13D-03 0.10D-03 15.32 3 1 2 1.25502423 -1.02970191 -295.58461045 -0.00019982 -0.00040976 0.86D-06 0.18D-06 24.30 4 1 2 1.25509817 -1.02972619 -295.58463472 -0.00002428 0.00000614 0.37D-08 0.21D-08 33.29 5 1 2 1.25509641 -1.02972567 -295.58463421 0.00000051 -0.00000159 0.37D-10 0.99D-11 42.25 6 1 2 1.25509673 -1.02972576 -295.58463430 -0.00000009 0.00000003 0.28D-12 0.12D-12 51.17 Energies without level shift correction: 6 1 2 1.25509673 -0.95319675 -295.50810528 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00737548 0.00451237 Space S -0.20745852 0.08362730 Space P -0.73836274 0.16695705 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.1% S 15.6% 13.9% P 0.3% 56.8% 0.4% Initialization: 2.4% Other: 2.4% Total CPU: 51.2 seconds ===================================== gnormi= 1.00451237 gnorms= 0.08362730 gnormp= 0.16695705 gnorm= 1.25509673 ecorri= -0.00737548 ecorrs= -0.20745852 ecorrp= -0.73836274 ecorr= -1.02972576 Reference coefficients greater than 0.0500000 ============================================= 222/2022222222022\ 0.8310477 222220222/22\20222 -0.2597383 22222/22/\2222022\ 0.2057406 22222/2222222202\0 0.1405707 222220222/2222\2/\ 0.1317049 22222022/22222\220 0.1262073 222220222/2222/2\\ 0.1226943 222/\/22222222022\ -0.1195020 222/2222222220022\ -0.1078420 222/202222222\/22\ 0.1027219 2222/02222222202\2 -0.0855506 22222022/2222\0222 -0.0665088 2222/0222222\2/22\ -0.0663801 222///2222222\\22\ 0.0633464 222/2/222\2222\220 0.0628098 22222/22\/2222022\ 0.0617501 22222222/2222\0220 -0.0605296 2222//222\22\20222 0.0542758 22222/22/\222/\22\ 0.0536171 222/2/222\222\0222 -0.0536131 222/\/2222222/\22\ -0.0531994 222/202222222/\22\ 0.0502486 RESULTS FOR STATE 2.8 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00451237 -0.00737548 1.01379048 Singles 0.08362730 -0.20745851 -0.44822935 Pairs 0.16695705 -0.73836274 -1.59528690 Total 1.25509673 -0.95319673 -1.02972576 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.55490854 Nuclear energy 212.85767471 Kinetic energy 295.23881091 One electron energy -820.62014080 Two electron energy 312.17783180 Virial quotient -1.00117133 Correlation energy -1.02972576 !RSPT2 STATE 2.8 Energy -295.584634301547 Properties without orbital relaxation: !RSPT2 STATE 2.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.8|H|2.8> -295.378488789202 Correlation energy -1.03367287 !RSPT3 STATE 2.8 Energy -295.588581403205 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 3242.73 527.48 525.92 553.35 528.58 530.97 547.78 3.35 25.17 0.01 REAL TIME * 3280.07 SEC DISK USED * 3.19 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -295.588581403205 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -295.58858140 -295.65895434 -295.80183712 -295.58825939 -295.65789733 -295.80144762 -294.55490854 ********************************************************************************************************************************** Molpro calculation terminated