Working directory : /state/partition2/1195379/molpro.1pKgzqwRMI/ Global scratch directory : /state/partition2/1195379/molpro.1pKgzqwRMI/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1195379/molpro.1pKgzqwRMI/ id : irsamc Nodes nprocs compute-13-1.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 ***,benzene, CASPT3(6,8)/aug-cc-pVTZ 1A1g,1A2u,1E2u calculation memory,2000,m file,2,benz_sa4cas8_avtz_e2u.wfu GEOMTYP=xyz BOHR GEOMETRY={ 12 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 2.63144965 0.00000000 C -2.27890225 1.31572483 0.00000000 C -2.27890225 -1.31572483 0.00000000 C 0.00000000 -2.63144965 0.00000000 C 2.27890225 -1.31572483 0.00000000 C 2.27890225 1.31572483 0.00000000 H -4.04725813 2.33668557 0.00000000 H -4.04725813 -2.33668557 0.00000000 H 0.00000000 -4.67337115 0.00000000 H 4.04725813 -2.33668557 0.00000000 H 4.04725813 2.33668557 0.00000000 H 0.00000000 4.67337115 0.00000000} BASIS=AVTZ INT {MULTI occ,6,5,6,3,2,1,2,1 closed,6,4,5,3,0,0,0,0 wf,42,1,0 wf,42,5,0 state,2 wf,42,8,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,5,0} {RS3,shift=0.3 wf,42,5,0 state,1,2} {RS3,shift=0.3 wf,42,8,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,5,0} {RS3,shift=0.3,ipea=0.25 wf,42,5,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,8,0} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * benzene, CASPT3(6,8)/aug-cc-pVTZ 1A1g,1A2u,1E2u calculation 64 bit serial version DATE: 15-Jan-22 TIME: 22:46:05 ********************************************************************************************************************************** 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 benz_sa4cas8_avtz_e2u.wfu assigned. Implementation=df Size= 20.00 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(2:4) = 0.00000000 0.00000000 0.00000000 _DMY(2:4) = 0.00000000 0.00000000 0.00000000 _DMZ(2:4) = 0.00000000 0.00000000 0.00000000 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _HOMO = 1.60000000 _EHOMO = -0.33384375 _LUMO = 1.80000000 _ELUMO = 0.13791336 _ENERGY(1:4) = -230.83628689 -230.61052491 -230.60805914 -230.60805914 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 203.87981897 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 24-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/BENZENE/molpro.xml _PGROUP = D2h _TIME = 14:50:52 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMX_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _TRDMX(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:6) = 0.46832272 -0.00000658 -0.00000000 -0.00000000 -0.00000000 -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.00 500 610 700 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 * 0.19 SEC DISK USED * 31.49 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 H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 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 2.631449650 0.000000000 2 C 6.00 0.000000000 -2.631449650 0.000000000 3 C 6.00 -2.278902250 1.315724830 0.000000000 4 C 6.00 -2.278902250 -1.315724830 0.000000000 5 C 6.00 2.278902250 -1.315724830 0.000000000 6 C 6.00 2.278902250 1.315724830 0.000000000 7 H 1.00 -4.047258130 2.336685570 0.000000000 8 H 1.00 -4.047258130 -2.336685570 0.000000000 9 H 1.00 4.047258130 -2.336685570 0.000000000 10 H 1.00 4.047258130 2.336685570 0.000000000 11 H 1.00 0.000000000 -4.673371150 0.000000000 12 H 1.00 0.000000000 4.673371150 0.000000000 Bond lengths in Bohr (Angstrom) 1- 3 2.631449651 1- 6 2.631449651 1-12 2.041921500 2- 4 2.631449651 2- 5 2.631449651 ( 1.392503187) ( 1.392503187) ( 1.080538324) ( 1.392503187) ( 1.392503187) 2-11 2.041921500 3- 4 2.631449660 3- 7 2.041921485 4- 8 2.041921485 5- 6 2.631449660 ( 1.080538324) ( 1.392503192) ( 1.080538316) ( 1.080538316) ( 1.392503192) 5- 9 2.041921485 6-10 2.041921485 ( 1.080538316) ( 1.080538316) Bond angles 1- 3- 4 119.99999986 1- 3- 7 120.00000022 1- 6- 5 119.99999986 1- 6-10 120.00000022 2-4-3 119.99999986 2-4-8 120.00000022 2-5-6 119.99999986 2-5-9 120.00000022 3- 1- 6 120.00000028 3- 1-12 119.99999986 3- 4- 8 119.99999992 4- 2- 5 120.00000028 4- 2-11 119.99999986 4- 3- 7 119.99999992 5- 2-11 119.99999986 5- 6-10 119.99999992 6- 1-12 119.99999986 6- 5- 9 119.99999992 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 564 NUMBER OF SYMMETRY AOS: 498 NUMBER OF CONTRACTIONS: 414 ( 76Ag + 62B3u + 76B2u + 62B1g + 39B1u + 30B2g + 39B3g + 30Au ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 1B3u + 2B2u + 1B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 30 ( 7Ag + 5B3u + 7B2u + 5B1g + 2B1u + 1B2g + 2B3g + 1Au ) NUCLEAR REPULSION ENERGY 203.87981897 Eigenvalues of metric 1 0.543E-05 0.871E-05 0.134E-04 0.623E-04 0.684E-04 0.191E-03 0.357E-03 0.818E-03 2 0.690E-05 0.173E-04 0.420E-04 0.161E-03 0.550E-03 0.613E-03 0.650E-03 0.891E-03 3 0.326E-06 0.132E-05 0.435E-05 0.690E-05 0.173E-04 0.420E-04 0.619E-04 0.161E-03 4 0.663E-06 0.258E-05 0.543E-05 0.871E-05 0.134E-04 0.623E-04 0.979E-04 0.191E-03 5 0.752E-03 0.181E-02 0.427E-02 0.678E-02 0.103E-01 0.124E-01 0.185E-01 0.197E-01 6 0.164E-02 0.318E-02 0.647E-02 0.989E-02 0.247E-01 0.541E-01 0.656E-01 0.886E-01 7 0.101E-03 0.706E-03 0.164E-02 0.267E-02 0.318E-02 0.471E-02 0.647E-02 0.989E-02 8 0.219E-03 0.752E-03 0.126E-02 0.181E-02 0.427E-02 0.103E-01 0.124E-01 0.197E-01 Contracted 2-electron integrals neglected if value below 1.0D-14 AO integral compression algorithm 1 Integral accuracy 1.0D-14 4818.731 MB (compressed) written to integral file ( 97.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 471524312. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999254 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 616782344. AND WROTE 471524302. INTEGRALS IN 1356 RECORDS. CPU TIME: 19.34 SEC, REAL TIME: 23.49 SEC SORT2 READ 471524302. AND WROTE 471524312. INTEGRALS IN 18382 RECORDS. CPU TIME: 5.08 SEC, REAL TIME: 7.14 SEC FILE SIZES: FILE 1: 4852.5 MBYTE, FILE 4: 5687.5 MBYTE, TOTAL: 10540.0 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 3608.11 500 700 610 900 950 970 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 20.00 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 61.30 61.17 0.01 REAL TIME * 70.77 SEC DISK USED * 9.84 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 ( 6 4 5 3 0 0 0 0 ) Number of active orbitals: 8 ( 0 1 1 0 2 1 2 1 ) Number of external orbitals: 388 ( 70 57 70 59 37 29 37 29 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 178 (412 determinants, 3136 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=5 Number of states: 2 Number of CSFs: 140 (390 determinants, 3136 intermediate states) State symmetry 3 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=8 Number of states: 1 Number of CSFs: 140 (390 determinants, 3136 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: 0.25000 Weight factors for state symmetry 2: 0.25000 0.25000 Weight factors for state symmetry 3: 0.25000 Number of orbital rotations: 1517 ( 9 closed/active, 1175 closed/virtual, 0 active/active, 333 active/virtual ) Total number of variables: 3099 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 62 129 0 -230.66573252 -230.66573311 -0.00000060 0.00001792 0.00000000 0.00000001 0.75E-02 14.16 2 13 26 0 -230.66573312 -230.66573312 -0.00000000 0.00000708 0.00000000 0.00000001 0.23E-04 20.32 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.37E-08) Final energy: -230.66573312 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.57790 3 1 s 0.81740 2.1 2.00000 0.00000 1 1 s 0.81645 3 1 s -0.57722 3.1 2.00000 0.00000 1 2 s 0.51854 3 2 s 0.73439 4.1 2.00000 0.00000 1 2 s 0.60073 3 2 s -0.42519 3 1 px 0.35866 3 1 py 0.44260 7 1 s -0.27463 11 1 s 0.38847 5.1 2.00000 0.00000 1 1 py -0.42274 3 1 px 0.51876 3 1 py -0.29918 7 1 s -0.56270 11 1 s -0.39792 6.1 2.00000 0.00000 1 4 s -0.30381 1 1 py -0.50025 3 1 py 0.76684 7 1 s 0.41553 11 1 s -0.58663 11 3 s 0.28668 1.2 2.00000 0.00000 3 1 s 1.00109 2.2 2.00000 0.00000 1 1 px -0.25030 3 2 s 0.91099 7 1 s 0.31970 7 3 s -0.26593 3.2 2.00000 0.00000 1 1 px -0.60059 3 1 px 0.42654 3 1 py 0.73811 4.2 2.00000 0.00000 3 4 s -0.28248 3 1 px 0.62433 3 1 py -0.50964 7 1 s -0.72145 7 3 s 0.26955 5.2 1.00000 0.00000 1 3 px 0.55836 1 4 px 1.60215 3 4 s 0.39070 3 5 s 3.48254 3 3 px 0.44655 3 4 px 1.87936 7 4 s 3.31584 1.3 2.00000 0.00000 1 1 s 0.81734 3 1 s 0.57804 2.3 2.00000 0.00000 1 1 s -0.57809 3 1 s 0.81741 3.3 2.00000 0.00000 1 2 s 0.74282 3 2 s 0.52624 11 1 s -0.26113 4.3 2.00000 0.00000 1 2 s -0.35352 1 4 s -0.34680 1 5 s -0.33705 1 1 py -0.28640 3 2 s 0.50064 3 4 s 0.49221 3 5 s 0.47634 3 1 px -0.35099 7 1 s 0.68956 7 3 s -0.37930 11 1 s 0.48729 11 3 s -0.26793 5.3 2.00000 0.00000 1 1 py 0.64873 3 1 px -0.51022 7 1 s 0.41664 11 1 s -0.58891 6.3 1.00000 0.00000 1 4 s -0.32368 1 5 s -2.84725 1 4 py 1.25930 3 5 s -2.04891 3 3 py 0.67716 3 4 py 2.15050 7 4 s -1.93652 11 4 s 2.72150 1.4 2.00000 0.00000 3 1 s 0.99988 2.4 2.00000 0.00000 1 1 px 0.45837 3 2 s -0.73754 3 1 py -0.35850 7 1 s -0.47552 3.4 2.00000 0.00000 1 1 px -0.55432 3 4 s -0.37155 3 1 px 0.72833 7 1 s -0.71923 7 3 s 0.34896 1.5 1.00000 0.00000 1 1 pz 0.45727 3 1 pz 0.64646 2.5 1.00000 0.00000 1 1 pz 0.91505 3 1 pz -0.64578 1.6 1.00000 0.00000 3 1 pz 0.85888 1.7 1.00000 0.00000 1 1 pz 0.70129 3 1 pz 0.49524 2.7 1.00000 0.00000 1 1 pz -0.78553 1 3 pz -0.32412 3 1 pz 1.09760 3 3 pz 0.46818 1.8 1.00000 0.00000 3 1 pz 1.11594 CI Coefficients of symmetry 1 ============================= 0 0 20 2 20 0 0.94311685 0 0 20 0 20 2 -0.14413610 0 0 22 2 00 0 -0.14380563 0 0 2b a b0 a 0.09329459 0 0 2a b a0 b 0.09329459 0 0 2b a a0 b -0.07922861 0 0 2a b b0 a -0.07922861 0 0 ab 2 ba 0 -0.06241627 0 0 ba 2 ab 0 -0.06241627 0 0 a0 b 2a b 0.06232461 0 0 b0 a 2b a 0.06232461 Energy: -230.83626058 CI Coefficients of symmetry 5 ============================= b 0 20 a 20 0 0.54595303 0.38800297 a 0 20 b 20 0 -0.54595303 -0.38800297 0 a 20 2 b0 0 0.38895373 -0.54492549 0 b 20 2 a0 0 -0.38895373 0.54492549 0 a 20 0 b0 2 -0.05050419 0.07193259 0 b 20 0 a0 2 0.05050419 -0.07193259 b 0 22 a 00 0 -0.07117794 -0.05121565 a 0 22 b 00 0 0.07117794 0.05121565 0 a b0 a 20 b 0.04493196 -0.06478290 0 b a0 b 20 a 0.04493196 -0.06478290 a 0 bb a 20 0 -0.06396220 -0.04786602 b 0 aa b 20 0 -0.06396220 -0.04786602 0 b aa 2 b0 0 -0.04516147 0.06386121 0 a bb 2 a0 0 -0.04516147 0.06386121 a 0 b0 2 a0 b -0.06276383 -0.04392692 b 0 a0 2 b0 a -0.06276383 -0.04392692 Energy: -230.61057527 -230.60797678 CI Coefficients of symmetry 8 ============================= 0 a 20 b 20 0 -0.54640166 0 b 20 a 20 0 0.54640166 a 0 20 2 b0 0 0.38598574 b 0 20 2 a0 0 -0.38598574 0 b 22 a 00 0 -0.07151771 0 a 22 b 00 0 0.07151771 0 b a0 2 b0 a -0.06600396 0 a b0 2 a0 b -0.06600396 0 b aa b 20 0 -0.06314490 0 a bb a 20 0 -0.06314490 b 0 20 0 a0 2 0.05008180 a 0 20 0 b0 2 -0.05008180 Energy: -230.60811984 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -230.836260576818 Nuclear energy 203.87981897 Kinetic energy 231.39162338 One electron energy -716.44865450 Two electron energy 281.73257495 Virial ratio 1.99759990 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.5 ===================== !MCSCF STATE 1.5 Energy -230.610575270335 Nuclear energy 203.87981897 Kinetic energy 230.37569634 One electron energy -708.81572768 Two electron energy 274.32533343 Virial ratio 2.00101955 !MCSCF STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 2.5 ===================== !MCSCF STATE 2.5 Energy -230.607976783221 Nuclear energy 203.87981897 Kinetic energy 230.37939850 One electron energy -708.81439435 Two electron energy 274.32659859 Virial ratio 2.00099218 !MCSCF STATE 2.5 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 -230.608119842921 Nuclear energy 203.87981897 Kinetic energy 230.37856567 One electron energy -708.81300771 Two electron energy 274.32506889 Virial ratio 2.00099642 !MCSCF STATE 1.8 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 Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMZ|1.5> 0.461307207742 au = 1.172449173052 Debye !MCSCF trans <1.1|DMZ|2.5> -0.079648203738 au = -0.202432281656 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.31919 3 1 s 0.97859 2.1 2.00000 -11.31500 1 1 s 0.97798 3.1 2.00000 -1.23641 1 2 s 0.51693 3 2 s 0.73553 4.1 2.00000 -0.90370 1 2 s 0.60173 3 2 s -0.42377 3 1 px 0.36226 3 1 py 0.44243 7 1 s -0.27649 11 1 s 0.38501 5.1 2.00000 -0.78831 1 1 py -0.42153 3 1 px 0.51650 3 1 py -0.30476 7 1 s -0.56268 11 1 s -0.39792 6.1 2.00000 -0.57171 1 4 s -0.30434 1 1 py -0.50223 3 1 py 0.76456 7 1 s 0.41407 11 1 s -0.58907 11 3 s 0.28783 1.2 2.00000 -11.31903 3 1 s 1.00109 2.2 2.00000 -1.09702 3 2 s 0.91095 7 1 s 0.31992 7 3 s -0.26602 3.2 2.00000 -0.70417 1 1 px -0.60015 3 1 px 0.42310 3 1 py 0.74043 4.2 2.00000 -0.66725 3 4 s -0.28252 3 1 px 0.62664 3 1 py -0.50566 7 1 s -0.72134 7 3 s 0.26946 5.2 0.33321 0.01402 1 3 px 0.55836 1 4 px 1.60215 3 4 s 0.39070 3 5 s 3.48254 3 3 px 0.44655 3 4 px 1.87936 7 4 s 3.31584 1.3 2.00000 -11.31807 1 1 s 0.29096 3 1 s 0.95790 2.3 2.00000 -11.31494 1 1 s -0.95790 3 1 s 0.29104 3.3 2.00000 -1.09586 1 2 s 0.74217 3 2 s 0.52721 11 1 s -0.26002 4.3 2.00000 -0.71528 1 2 s -0.35677 1 4 s -0.34204 1 5 s -0.33759 1 1 py -0.27377 3 2 s 0.49818 3 4 s 0.49543 3 5 s 0.47587 3 1 px -0.36109 7 1 s 0.69707 7 3 s -0.38191 11 1 s 0.47641 11 3 s -0.26406 5.3 2.00000 -0.66562 1 1 py 0.65408 3 1 px -0.50332 7 1 s 0.40341 11 1 s -0.59824 6.3 0.41679 0.01118 1 4 s -0.32368 1 5 s -2.84725 1 4 py 1.25930 3 5 s -2.04891 3 3 py 0.67716 3 4 py 2.15050 7 4 s -1.93652 11 4 s 2.72150 1.4 2.00000 -11.31780 3 1 s 0.99988 2.4 2.00000 -0.90365 1 1 px 0.45701 3 2 s -0.73751 3 1 py -0.35841 7 1 s -0.47728 7 3 s 0.25072 3.4 2.00000 -0.57209 1 1 px -0.55544 3 4 s -0.37131 3 1 px 0.72840 7 1 s -0.71806 7 3 s 0.34835 1.5 1.93719 -0.55592 1 1 pz 0.45820 3 1 pz 0.64580 2.5 0.07324 0.09702 1 1 pz 0.91459 3 1 pz -0.64644 1.6 1.53011 -0.35447 3 1 pz 0.85888 1.7 1.60516 -0.36324 1 1 pz 0.69995 3 1 pz 0.49712 2.7 0.03358 0.34425 1 1 pz -0.78673 1 3 pz -0.32417 3 1 pz 1.09675 3 3 pz 0.46814 1.8 0.07072 0.09565 3 1 pz 1.11594 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 ============================= 0 0 20 2 20 0 0.94311367 0 0 20 0 20 2 -0.14417551 0 0 22 2 00 0 -0.14380564 0 0 2b a b0 a 0.09327437 0 0 2a b a0 b 0.09327437 0 0 2b a a0 b -0.07922840 0 0 2a b b0 a -0.07922840 0 0 ab 2 ba 0 -0.06240502 0 0 ba 2 ab 0 -0.06240502 0 0 a0 b 2a b 0.06233521 0 0 b0 a 2b a 0.06233521 Energy: -230.83626058 CI Coefficients of symmetry 5 ============================= b 0 20 a 20 0 0.54601885 0.38804370 a 0 20 b 20 0 -0.54601885 -0.38804370 0 b 20 2 a0 0 -0.38890420 0.54485228 0 a 20 2 b0 0 0.38890420 -0.54485228 0 b 20 0 a0 2 0.05050431 -0.07193272 0 a 20 0 b0 2 -0.05050431 0.07193272 a 0 22 b 00 0 0.07117794 0.05121565 b 0 22 a 00 0 -0.07117794 -0.05121565 0 a b0 a 20 b 0.04497317 -0.06484093 0 b a0 b 20 a 0.04497317 -0.06484093 a 0 bb a 20 0 -0.06396595 -0.04787041 b 0 aa b 20 0 -0.06396595 -0.04787041 0 a bb 2 a0 0 -0.04513476 0.06382396 0 b aa 2 b0 0 -0.04513476 0.06382396 b 0 a0 2 b0 a -0.06273860 -0.04390798 a 0 b0 2 a0 b -0.06273860 -0.04390798 Energy: -230.61057527 -230.60797678 CI Coefficients of symmetry 8 ============================= 0 b 20 a 20 0 0.54647346 0 a 20 b 20 0 -0.54647346 b 0 20 2 a0 0 -0.38594067 a 0 20 2 b0 0 0.38594067 0 a 22 b 00 0 0.07151771 0 b 22 a 00 0 -0.07151771 0 b a0 2 b0 a -0.06597749 0 a b0 2 a0 b -0.06597749 0 a bb a 20 0 -0.06315115 0 b aa b 20 0 -0.06315115 a 0 20 0 b0 2 -0.05008211 b 0 20 0 a0 2 0.05008211 Energy: -230.60811984 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3697.80 500 700 610 900 950 970 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 20.01 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 84.40 23.10 61.17 0.01 REAL TIME * 95.45 SEC DISK USED * 9.84 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 126 conf 178 CSFs N elec internal: 97762 conf 315144 CSFs N-1 el internal: 59364 conf 281196 CSFs N-2 el internal: 14678 conf 88206 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 8 ( 0 1 1 0 2 1 2 1 ) Number of external orbitals: 388 ( 70 57 70 59 37 29 37 29 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.63 sec, npass= 1 Memory used: 4.92 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -230.83626058 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.17D-03 Number of N-2 electron functions: 392 Number of N-1 electron functions: 281196 Number of internal configurations: 40978 Number of singly external configurations: 12064810 Number of doubly external configurations: 3762620 Total number of contracted configurations: 15868408 Total number of uncontracted configurations: 897752131 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.27D-01 FXMAX= 0.42D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66253607 Zeroth-order valence energy: -18.75524717 Zeroth-order total energy: -109.53796426 First-order energy: -121.29829631 Diagonal Coupling coefficients finished. Storage:30359955 words, CPU-Time: 0.81 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2059798 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 1.08037318 -0.02411195 -230.86037253 -0.02411195 -0.85741585 0.80D-01 0.18D+00 18.41 2 1 1 1.25084968 -0.90101271 -231.73727329 -0.87690075 0.00791220 0.12D-02 0.99D-03 29.85 3 1 1 1.23626057 -0.90021658 -231.73647715 0.00079613 -0.00182351 0.38D-04 0.22D-04 41.31 4 1 1 1.23745958 -0.90065007 -231.73691064 -0.00043349 0.00024894 0.16D-05 0.75D-06 52.68 5 1 1 1.23731492 -0.90060908 -231.73686966 0.00004099 -0.00004192 0.63D-07 0.31D-07 64.05 6 1 1 1.23733966 -0.90061664 -231.73687721 -0.00000755 0.00000736 0.27D-08 0.13D-08 75.54 7 1 1 1.23733517 -0.90061526 -231.73687584 0.00000137 -0.00000136 0.11D-09 0.54D-10 86.88 8 1 1 1.23733604 -0.90061553 -231.73687611 -0.00000027 0.00000026 0.50D-11 0.23D-11 98.22 9 1 1 1.23733587 -0.90061548 -231.73687605 0.00000005 -0.00000005 0.21D-12 0.99D-13 109.60 Energies without level shift correction: 9 1 1 1.23733587 -0.82941472 -231.66567529 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00497867 0.00251823 Space S -0.16131839 0.06979500 Space P -0.66311766 0.16502265 ===================================== Analysis of CPU times by interactions ===================================== I S P I 11.2% S 16.9% 9.9% P 0.1% 53.5% 0.7% Initialization: 4.4% Other: 3.3% Total CPU: 109.6 seconds ===================================== gnormi= 1.00251823 gnorms= 0.06979500 gnormp= 0.16502265 gnorm= 1.23733587 ecorri= -0.00497867 ecorrs= -0.16131839 ecorrp= -0.66311766 ecorr= -0.90061548 Reference coefficients greater than 0.0500000 ============================================= 22222220222022202200 0.9431137 222222202220222/\/0\ 0.1725029 22222220222022200202 -0.1441754 22222220222022222000 -0.1438057 22222220222022/0\2/\ 0.1064277 22222220222022/\2/\0 0.0804741 22222220222022//2\\0 0.0767922 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 0.00251823 -0.00497867 0.88980338 Singles 0.06979500 -0.16131840 -0.35033340 Pairs 0.16502265 -0.66311767 -1.44008545 Total 1.23733587 -0.82941473 -0.90061548 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.83626058 Nuclear energy 203.87981897 Kinetic energy 231.42212044 One electron energy -714.74343772 Two electron energy 279.12674270 Virial quotient -1.00136009 Correlation energy -0.90061548 !RSPT2 STATE 1.1 Energy -231.736876054295 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> -231.584804523276 Correlation energy -0.92620031 !RSPT3 STATE 1.1 Energy -231.762460890303 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3697.80 500 700 610 900 950 970 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 20.01 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 1289.09 1204.69 23.10 61.17 0.01 REAL TIME * 1308.92 SEC DISK USED * 9.84 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: 5 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 88 conf 140 CSFs N elec internal: 85828 conf 294804 CSFs N-1 el internal: 48348 conf 273648 CSFs N-2 el internal: 10944 conf 85666 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 8 ( 0 1 1 0 2 1 2 1 ) Number of external orbitals: 388 ( 70 57 70 59 37 29 37 29 ) 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -230.61057527 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.13D-03 Number of N-2 electron functions: 400 Number of N-1 electron functions: 273648 Number of internal configurations: 38682 Number of singly external configurations: 11791560 Number of doubly external configurations: 3830588 Total number of contracted configurations: 15660830 Total number of uncontracted configurations: 871272952 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.10D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66253607 Zeroth-order valence energy: -23.08701607 Zeroth-order total energy: -113.86973316 First-order energy: -116.74084211 Diagonal Coupling coefficients finished. Storage:26726893 words, CPU-Time: 0.71 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1909100 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 1.06847595 -0.02054279 -230.63111806 -0.02054279 -0.78503143 0.68D-01 0.16D+00 20.23 2 1 1 1.22846225 -0.86493905 -231.47551432 -0.84439627 -0.00045863 0.69D-04 0.15D-03 32.38 3 1 1 1.23166365 -0.86648112 -231.47705639 -0.00154206 -0.00037683 0.12D-05 0.24D-06 43.71 4 1 1 1.23177843 -0.86651804 -231.47709331 -0.00003692 -0.00000854 0.44D-08 0.98D-08 54.98 5 1 1 1.23178423 -0.86651981 -231.47709508 -0.00000177 -0.00000192 0.31D-09 0.56D-10 66.23 6 1 1 1.23178476 -0.86651996 -231.47709523 -0.00000015 -0.00000010 0.22D-11 0.38D-11 77.52 7 1 1 1.23178485 -0.86651999 -231.47709526 -0.00000003 -0.00000002 0.16D-12 0.34D-13 88.75 Energies without level shift correction: 7 1 1 1.23178485 -0.79698453 -231.40755980 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00687296 0.00332903 Space S -0.15711860 0.06898379 Space P -0.63299297 0.15947203 ===================================== Analysis of CPU times by interactions ===================================== I S P I 19.9% S 15.2% 9.2% P 0.1% 50.7% 0.6% Initialization: 1.6% Other: 2.8% Total CPU: 88.8 seconds ===================================== gnormi= 1.00332903 gnorms= 0.06898379 gnormp= 0.15947203 gnorm= 1.23178485 ecorri= -0.00687296 ecorrs= -0.15711860 ecorrp= -0.63299297 ecorr= -0.86651999 Reference coefficients greater than 0.0500000 ============================================= 2222222/22202220\200 0.7721644 22222220222/22202\00 -0.5500257 2222222/22202222\000 -0.1006576 2222222/222022\/\200 -0.0947647 2222222/222022\02/0\ 0.0915784 2222222/22202220/\\0 -0.0752309 2222222/2220222\0/0\ 0.0743246 22222220222/22200\02 0.0714283 22222220222/22\0/20\ -0.0674773 22222220222/22\/2\00 -0.0661625 2222222/222022/02\0\ -0.0587079 2222222/222022/\\200 -0.0574404 2222222/22202220\002 -0.0515135 RESULTS FOR STATE 1.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00332903 -0.00687296 0.85157472 Singles 0.06898379 -0.15711860 -0.34165382 Pairs 0.15947203 -0.63299295 -1.37644089 Total 1.23178485 -0.79698450 -0.86651999 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.61057527 Nuclear energy 203.87981897 Kinetic energy 231.02225623 One electron energy -708.83639017 Two electron energy 273.47947594 Virial quotient -1.00196881 Correlation energy -0.86651999 !RSPT2 STATE 1.5 Energy -231.477095256814 Properties without orbital relaxation: !RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.5|H|1.5> -231.336235448247 Correlation energy -0.89385722 !RSPT3 STATE 1.5 Energy -231.504432486229 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3697.80 500 700 610 900 950 970 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 20.01 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 2333.87 1044.78 1204.69 23.10 61.17 0.01 REAL TIME * 2359.75 SEC DISK USED * 9.84 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: 5 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 88 conf 140 CSFs N elec internal: 85828 conf 294804 CSFs N-1 el internal: 48348 conf 273648 CSFs N-2 el internal: 10944 conf 85666 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 8 ( 0 1 1 0 2 1 2 1 ) Number of external orbitals: 388 ( 70 57 70 59 37 29 37 29 ) 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -230.60797678 1 -230.61057527 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.41D-03 Number of N-2 electron functions: 400 Number of N-1 electron functions: 273648 Number of internal configurations: 38682 Number of singly external configurations: 11791560 Number of doubly external configurations: 3830588 Total number of contracted configurations: 15660830 Total number of uncontracted configurations: 871272952 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.12D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66253607 Zeroth-order valence energy: -23.08361706 Zeroth-order total energy: -113.86633415 First-order energy: -116.74164263 Diagonal Coupling coefficients finished. Storage:26726893 words, CPU-Time: 0.82 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1909100 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 1.06868030 -0.02060409 -230.62858087 -0.02060409 -0.78587759 0.69D-01 0.16D+00 24.27 2 1 2 1.22866236 -0.86573444 -231.47371122 -0.84513035 -0.00044522 0.71D-04 0.16D-03 35.80 3 1 2 1.23185579 -0.86728321 -231.47525999 -0.00154877 -0.00038121 0.14D-05 0.24D-06 47.33 4 1 2 1.23197333 -0.86732111 -231.47529790 -0.00003790 -0.00000858 0.47D-08 0.12D-07 58.81 5 1 2 1.23197991 -0.86732312 -231.47529990 -0.00000200 -0.00000205 0.44D-09 0.63D-10 70.26 6 1 2 1.23198047 -0.86732328 -231.47530006 -0.00000016 -0.00000010 0.27D-11 0.56D-11 81.67 7 1 2 1.23198058 -0.86732331 -231.47530009 -0.00000003 -0.00000002 0.24D-12 0.43D-13 93.08 Energies without level shift correction: 7 1 2 1.23198058 -0.79772914 -231.40570592 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00682025 0.00329697 Space S -0.15793176 0.06918206 Space P -0.63297713 0.15950155 ===================================== Analysis of CPU times by interactions ===================================== I S P I 23.1% S 15.0% 8.9% P 0.1% 47.9% 0.6% Initialization: 1.6% Other: 2.8% Total CPU: 93.1 seconds ===================================== gnormi= 1.00329697 gnorms= 0.06918206 gnormp= 0.15950155 gnorm= 1.23198058 ecorri= -0.00682025 ecorrs= -0.15793176 ecorrp= -0.63297713 ecorr= -0.86732331 Reference coefficients greater than 0.0500000 ============================================= 22222220222/22202\00 0.7705375 2222222/22202220\200 0.5487767 22222220222/22200\02 -0.1017280 22222220222/22\/2\00 0.0942599 22222220222/22\0/20\ 0.0892877 2222222/22202222\000 -0.0724289 2222222/222022\/\200 -0.0708371 22222220222/22/0\20\ -0.0699646 22222220222/222002\0 0.0673787 22222220222/22/0\\/\ 0.0664637 22222220222/222020\0 -0.0641799 2222222/22202220/\\0 -0.0615752 22222220222/222/\00\ 0.0607712 2222222/222022\02/0\ 0.0589943 22222220222/22/\2\00 0.0578295 22222220222/22220\00 -0.0531807 2222222/2220222\0/0\ 0.0514883 RESULTS FOR STATE 2.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00329697 -0.00682025 0.85249278 Singles 0.06918206 -0.15793176 -0.34341957 Pairs 0.15950155 -0.63297710 -1.37639652 Total 1.23198058 -0.79772911 -0.86732331 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.60797678 Nuclear energy 203.87981897 Kinetic energy 231.02405598 One electron energy -708.82212724 Two electron energy 273.46700817 Virial quotient -1.00195323 Correlation energy -0.86732331 !RSPT2 STATE 2.5 Energy -231.475300092146 Properties without orbital relaxation: !RSPT2 STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.5|H|2.5> -231.333964086733 Correlation energy -0.89440226 !RSPT3 STATE 2.5 Energy -231.502379042966 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3697.80 500 700 610 900 950 970 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 20.01 500 610 700 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 * 3399.25 1065.38 1044.78 1204.69 23.10 61.17 0.01 REAL TIME * 3431.57 SEC DISK USED * 9.84 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: 7 Maximum number of spin couplings: 132 Reference space: 88 conf 140 CSFs N elec internal: 85828 conf 294804 CSFs N-1 el internal: 48348 conf 273648 CSFs N-2 el internal: 10944 conf 85666 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 8 ( 0 1 1 0 2 1 2 1 ) Number of external orbitals: 388 ( 70 57 70 59 37 29 37 29 ) 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: 9 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -230.60811984 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.41D-03 Number of N-2 electron functions: 400 Number of N-1 electron functions: 273648 Number of internal configurations: 38670 Number of singly external configurations: 11790872 Number of doubly external configurations: 3830588 Total number of contracted configurations: 15660130 Total number of uncontracted configurations: 871268970 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.12D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66253607 Zeroth-order valence energy: -23.08458330 Zeroth-order total energy: -113.86730040 First-order energy: -116.74081944 Diagonal Coupling coefficients finished. Storage:26726009 words, CPU-Time: 0.85 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1909100 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 1.06846901 -0.02054070 -230.62866055 -0.02054070 -0.78557222 0.68D-01 0.16D+00 19.85 2 1 1 1.22845030 -0.86540756 -231.47352740 -0.84486685 -0.00046046 0.69D-04 0.16D-03 31.40 3 1 1 1.23165680 -0.86695652 -231.47507637 -0.00154896 -0.00038124 0.14D-05 0.24D-06 43.42 4 1 1 1.23177204 -0.86699372 -231.47511356 -0.00003720 -0.00000861 0.44D-08 0.12D-07 54.67 5 1 1 1.23177850 -0.86699569 -231.47511553 -0.00000197 -0.00000205 0.44D-09 0.59D-10 66.04 6 1 1 1.23177904 -0.86699584 -231.47511569 -0.00000016 -0.00000010 0.24D-11 0.56D-11 77.48 7 1 1 1.23177915 -0.86699587 -231.47511572 -0.00000003 -0.00000002 0.24D-12 0.40D-13 88.70 Energies without level shift correction: 7 1 1 1.23177915 -0.79746213 -231.40558197 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00681742 0.00329412 Space S -0.15768175 0.06898455 Space P -0.63296296 0.15950048 ===================================== Analysis of CPU times by interactions ===================================== I S P I 19.3% S 15.2% 9.3% P 0.1% 51.0% 0.6% Initialization: 1.8% Other: 2.8% Total CPU: 88.7 seconds ===================================== gnormi= 1.00329412 gnorms= 0.06898455 gnormp= 0.15950048 gnorm= 1.23177915 ecorri= -0.00681742 ecorrs= -0.15768175 ecorrp= -0.63296296 ecorr= -0.86699587 Reference coefficients greater than 0.0500000 ============================================= 22222220222/2220\200 0.7728231 2222222/222022202\00 -0.5458125 22222220222/2222\000 -0.1011404 22222220222/22\02/0\ 0.0962306 22222220222/22\/\200 -0.0867551 22222220222/2220/\\0 -0.0768361 22222220222/222\0/0\ 0.0731823 2222222/222022200\02 0.0708287 22222220222/22/\\200 -0.0684954 2222222/222022\0/20\ -0.0680341 2222222/222022\/2\00 -0.0621057 22222220222/22/02\0\ -0.0618744 22222220222/2220\002 -0.0543683 2222222/222022/\2\00 -0.0517543 22222220222/2220\/\0 0.0502743 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 0.00329412 -0.00681742 0.85217212 Singles 0.06898455 -0.15768174 -0.34286123 Pairs 0.15950048 -0.63296293 -1.37630676 Total 1.23177915 -0.79746210 -0.86699587 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.60811984 Nuclear energy 203.87981897 Kinetic energy 231.02379176 One electron energy -708.82084437 Two electron energy 273.46590968 Virial quotient -1.00195358 Correlation energy -0.86699587 !RSPT2 STATE 1.8 Energy -231.475115716326 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> -231.334037625522 Correlation energy -0.89417039 !RSPT3 STATE 1.8 Energy -231.502290234430 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3697.80 500 700 610 900 950 970 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 20.01 500 610 700 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 * 4446.30 1047.04 1065.38 1044.78 1204.69 23.10 61.17 0.01 REAL TIME * 4484.72 SEC DISK USED * 9.84 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 126 conf 178 CSFs N elec internal: 97762 conf 315144 CSFs N-1 el internal: 59364 conf 281196 CSFs N-2 el internal: 14678 conf 88206 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 8 ( 0 1 1 0 2 1 2 1 ) Number of external orbitals: 388 ( 70 57 70 59 37 29 37 29 ) 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: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -230.83626058 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.17D-03 Number of N-2 electron functions: 392 Number of N-1 electron functions: 281196 Number of internal configurations: 40978 Number of singly external configurations: 12064810 Number of doubly external configurations: 3762620 Total number of contracted configurations: 15868408 Total number of uncontracted configurations: 897752131 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.27D-01 FXMAX= 0.42D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66253607 Zeroth-order valence energy: -11.36461457 Zeroth-order total energy: -102.14733167 First-order energy: -128.68892891 Diagonal Coupling coefficients finished. Storage:30359955 words, CPU-Time: 0.83 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2059798 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 1.07064673 -0.02119402 -230.85745460 -0.02119402 -0.84917793 0.71D-01 0.18D+00 15.11 2 1 1 1.24319672 -0.89256236 -231.72882294 -0.87136834 0.00684591 0.75D-03 0.85D-03 26.72 3 1 1 1.22871242 -0.89132725 -231.72758782 0.00123511 -0.00148348 0.17D-04 0.14D-04 38.14 4 1 1 1.22985583 -0.89171880 -231.72797938 -0.00039155 0.00017813 0.49D-06 0.34D-06 49.51 5 1 1 1.22973345 -0.89168323 -231.72794381 0.00003557 -0.00002620 0.14D-07 0.10D-07 61.24 6 1 1 1.22975179 -0.89168878 -231.72794936 -0.00000555 0.00000393 0.45D-09 0.32D-09 72.62 7 1 1 1.22974892 -0.89168791 -231.72794849 0.00000087 -0.00000062 0.14D-10 0.10D-10 84.40 8 1 1 1.22974941 -0.89168806 -231.72794863 -0.00000015 0.00000010 0.48D-12 0.34D-12 95.98 Energies without level shift correction: 8 1 1 1.22974941 -0.82276323 -231.65902381 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00478721 0.00226118 Space S -0.15556781 0.06293541 Space P -0.66240821 0.16455282 ===================================== Analysis of CPU times by interactions ===================================== I S P I 12.7% S 17.4% 10.0% P 0.1% 54.1% 0.7% Initialization: 1.7% Other: 3.4% Total CPU: 96.0 seconds ===================================== gnormi= 1.00226118 gnorms= 0.06293541 gnormp= 0.16455282 gnorm= 1.22974941 ecorri= -0.00478721 ecorrs= -0.15556781 ecorrp= -0.66240821 ecorr= -0.89168806 Reference coefficients greater than 0.0500000 ============================================= 22222220222022202200 0.9431137 222222202220222/\/0\ 0.1725029 22222220222022200202 -0.1441754 22222220222022222000 -0.1438057 22222220222022/0\2/\ 0.1064277 22222220222022/\2/\0 0.0804741 22222220222022//2\\0 0.0767922 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 0.00226118 -0.00478721 0.88131152 Singles 0.06293541 -0.15556779 -0.33720017 Pairs 0.16455282 -0.66240819 -1.43579941 Total 1.22974941 -0.82276320 -0.89168806 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.83626058 Nuclear energy 203.87981897 Kinetic energy 231.49838117 One electron energy -714.99270639 Two electron energy 279.38493878 Virial quotient -1.00099166 Correlation energy -0.89168806 !RSPT2 STATE 1.1 Energy -231.727948633851 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> -231.588841673064 Correlation energy -0.92548608 !RSPT3 STATE 1.1 Energy -231.761746656605 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3697.80 500 700 610 900 950 970 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 20.01 500 610 700 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 * 5639.25 1192.94 1047.04 1065.38 1044.78 1204.69 23.10 61.17 0.01 REAL TIME * 5684.52 SEC DISK USED * 9.84 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: 5 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 88 conf 140 CSFs N elec internal: 85828 conf 294804 CSFs N-1 el internal: 48348 conf 273648 CSFs N-2 el internal: 10944 conf 85666 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 8 ( 0 1 1 0 2 1 2 1 ) Number of external orbitals: 388 ( 70 57 70 59 37 29 37 29 ) 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -230.61057527 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.13D-03 Number of N-2 electron functions: 400 Number of N-1 electron functions: 273648 Number of internal configurations: 38682 Number of singly external configurations: 11791560 Number of doubly external configurations: 3830588 Total number of contracted configurations: 15660830 Total number of uncontracted configurations: 871272952 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.10D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66253607 Zeroth-order valence energy: -16.01568716 Zeroth-order total energy: -106.79840425 First-order energy: -123.81217102 Diagonal Coupling coefficients finished. Storage:26726893 words, CPU-Time: 0.75 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1909100 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 1.05990380 -0.01797114 -230.62854641 -0.01797114 -0.77482294 0.60D-01 0.15D+00 20.14 2 1 1 1.21695816 -0.85094732 -231.46152259 -0.83297618 -0.00037561 0.53D-04 0.13D-03 31.47 3 1 1 1.22000307 -0.85238392 -231.46295919 -0.00143660 -0.00033357 0.63D-06 0.17D-06 42.76 4 1 1 1.22010184 -0.85241536 -231.46299063 -0.00003144 -0.00000687 0.15D-08 0.28D-08 54.00 5 1 1 1.22010468 -0.85241622 -231.46299149 -0.00000086 -0.00000138 0.33D-10 0.11D-10 65.26 6 1 1 1.22010493 -0.85241629 -231.46299156 -0.00000007 -0.00000006 0.16D-12 0.24D-12 76.52 Energies without level shift correction: 6 1 1 1.22010493 -0.78638481 -231.39696008 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00656390 0.00297638 Space S -0.15002174 0.06024199 Space P -0.62979917 0.15688656 ===================================== Analysis of CPU times by interactions ===================================== I S P I 22.9% S 14.9% 8.8% P 0.1% 48.0% 0.6% Initialization: 1.9% Other: 2.8% Total CPU: 76.5 seconds ===================================== gnormi= 1.00297638 gnorms= 0.06024199 gnormp= 0.15688656 gnorm= 1.22010493 ecorri= -0.00656390 ecorrs= -0.15002174 ecorrp= -0.62979917 ecorr= -0.85241629 Reference coefficients greater than 0.0500000 ============================================= 2222222/22202220\200 0.7721644 22222220222/22202\00 -0.5500257 2222222/22202222\000 -0.1006576 2222222/222022\/\200 -0.0947647 2222222/222022\02/0\ 0.0915784 2222222/22202220/\\0 -0.0752309 2222222/2220222\0/0\ 0.0743246 22222220222/22200\02 0.0714283 22222220222/22\0/20\ -0.0674773 22222220222/22\/2\00 -0.0661625 2222222/222022/02\0\ -0.0587079 2222222/222022/\\200 -0.0574404 2222222/22202220\002 -0.0515135 RESULTS FOR STATE 1.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00297638 -0.00656390 0.83818613 Singles 0.06024199 -0.15002174 -0.32523765 Pairs 0.15688656 -0.62979914 -1.36536476 Total 1.22010493 -0.78638477 -0.85241629 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.61057527 Nuclear energy 203.87981897 Kinetic energy 230.99349387 One electron energy -708.76571199 Two electron energy 273.42290146 Virial quotient -1.00203251 Correlation energy -0.85241629 !RSPT2 STATE 1.5 Energy -231.462991561477 Properties without orbital relaxation: !RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.5|H|1.5> -231.341020592505 Correlation energy -0.89121995 !RSPT3 STATE 1.5 Energy -231.501795217978 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3697.80 500 700 610 900 950 970 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 20.01 500 610 700 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 * 6670.25 1031.00 1192.94 1047.04 1065.38 1044.78 1204.69 23.10 61.17 0.01 REAL TIME * 6720.97 SEC DISK USED * 9.84 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: 5 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 88 conf 140 CSFs N elec internal: 85828 conf 294804 CSFs N-1 el internal: 48348 conf 273648 CSFs N-2 el internal: 10944 conf 85666 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 8 ( 0 1 1 0 2 1 2 1 ) Number of external orbitals: 388 ( 70 57 70 59 37 29 37 29 ) 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -230.60797678 1 -230.61057527 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.41D-03 Number of N-2 electron functions: 400 Number of N-1 electron functions: 273648 Number of internal configurations: 38682 Number of singly external configurations: 11791560 Number of doubly external configurations: 3830588 Total number of contracted configurations: 15660830 Total number of uncontracted configurations: 871272952 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.12D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66253607 Zeroth-order valence energy: -16.01405583 Zeroth-order total energy: -106.79677293 First-order energy: -123.81120386 Diagonal Coupling coefficients finished. Storage:26726893 words, CPU-Time: 0.72 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1909100 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 1.06027361 -0.01808208 -230.62605887 -0.01808208 -0.77551875 0.60D-01 0.15D+00 23.03 2 1 2 1.21731029 -0.85164990 -231.45962669 -0.83356782 -0.00036240 0.55D-04 0.13D-03 34.40 3 1 2 1.22033778 -0.85308724 -231.46106403 -0.00143734 -0.00033493 0.66D-06 0.17D-06 45.78 4 1 2 1.22043911 -0.85311949 -231.46109627 -0.00003224 -0.00000682 0.16D-08 0.31D-08 57.12 5 1 2 1.22044214 -0.85312041 -231.46109719 -0.00000092 -0.00000140 0.39D-10 0.11D-10 68.48 6 1 2 1.22044241 -0.85312048 -231.46109727 -0.00000007 -0.00000006 0.17D-12 0.29D-12 79.81 Energies without level shift correction: 6 1 2 1.22044241 -0.78698776 -231.39496455 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00651505 0.00295072 Space S -0.15070807 0.06060264 Space P -0.62976464 0.15688904 ===================================== Analysis of CPU times by interactions ===================================== I S P I 25.5% S 14.4% 8.6% P 0.1% 46.4% 0.6% Initialization: 1.8% Other: 2.7% Total CPU: 79.8 seconds ===================================== gnormi= 1.00295072 gnorms= 0.06060264 gnormp= 0.15688904 gnorm= 1.22044241 ecorri= -0.00651505 ecorrs= -0.15070807 ecorrp= -0.62976464 ecorr= -0.85312048 Reference coefficients greater than 0.0500000 ============================================= 22222220222/22202\00 0.7705375 2222222/22202220\200 0.5487767 22222220222/22200\02 -0.1017280 22222220222/22\/2\00 0.0942599 22222220222/22\0/20\ 0.0892877 2222222/22202222\000 -0.0724289 2222222/222022\/\200 -0.0708371 22222220222/22/0\20\ -0.0699646 22222220222/222002\0 0.0673787 22222220222/22/0\\/\ 0.0664637 22222220222/222020\0 -0.0641799 2222222/22202220/\\0 -0.0615752 22222220222/222/\00\ 0.0607712 2222222/222022\02/0\ 0.0589943 22222220222/22/\2\00 0.0578295 22222220222/22220\00 -0.0531807 2222222/2220222\0/0\ 0.0514883 RESULTS FOR STATE 2.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00295072 -0.00651505 0.83899539 Singles 0.06060264 -0.15070806 -0.32674495 Pairs 0.15688904 -0.62976462 -1.36537093 Total 1.22044241 -0.78698773 -0.85312048 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.60797678 Nuclear energy 203.87981897 Kinetic energy 230.99601762 One electron energy -708.75898312 Two electron energy 273.41806688 Virial quotient -1.00201337 Correlation energy -0.85312048 !RSPT2 STATE 2.5 Energy -231.461097268042 Properties without orbital relaxation: !RSPT2 STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.5|H|2.5> -231.338727707917 Correlation energy -0.89183943 !RSPT3 STATE 2.5 Energy -231.499816208411 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3697.80 500 700 610 900 950 970 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 20.01 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 7707.53 1037.27 1031.00 1192.94 1047.04 1065.38 1044.78 1204.69 23.10 61.17 0.01 REAL TIME * 7763.81 SEC DISK USED * 9.84 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: 7 Maximum number of spin couplings: 132 Reference space: 88 conf 140 CSFs N elec internal: 85828 conf 294804 CSFs N-1 el internal: 48348 conf 273648 CSFs N-2 el internal: 10944 conf 85666 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 8 ( 0 1 1 0 2 1 2 1 ) Number of external orbitals: 388 ( 70 57 70 59 37 29 37 29 ) 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: 9 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -230.60811984 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.41D-03 Number of N-2 electron functions: 400 Number of N-1 electron functions: 273648 Number of internal configurations: 38670 Number of singly external configurations: 11790872 Number of doubly external configurations: 3830588 Total number of contracted configurations: 15660130 Total number of uncontracted configurations: 871268970 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.12D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66253607 Zeroth-order valence energy: -16.01438924 Zeroth-order total energy: -106.79710633 First-order energy: -123.81101351 Diagonal Coupling coefficients finished. Storage:26726009 words, CPU-Time: 0.79 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1909100 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 1.06017193 -0.01805158 -230.62617142 -0.01805158 -0.77528936 0.60D-01 0.15D+00 19.85 2 1 1 1.21721475 -0.85143122 -231.45955106 -0.83337964 -0.00037648 0.54D-04 0.13D-03 31.36 3 1 1 1.22025572 -0.85286936 -231.46098920 -0.00143814 -0.00033505 0.66D-06 0.17D-06 42.81 4 1 1 1.22035527 -0.85290106 -231.46102090 -0.00003170 -0.00000687 0.15D-08 0.31D-08 54.29 5 1 1 1.22035822 -0.85290196 -231.46102180 -0.00000090 -0.00000140 0.39D-10 0.11D-10 65.73 6 1 1 1.22035848 -0.85290203 -231.46102187 -0.00000007 -0.00000006 0.17D-12 0.30D-12 77.15 Energies without level shift correction: 6 1 1 1.22035848 -0.78679449 -231.39491433 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00651351 0.00294999 Space S -0.15052703 0.06051459 Space P -0.62975395 0.15689389 ===================================== Analysis of CPU times by interactions ===================================== I S P I 22.2% S 15.2% 8.9% P 0.1% 48.2% 0.6% Initialization: 1.9% Other: 2.9% Total CPU: 77.1 seconds ===================================== gnormi= 1.00294999 gnorms= 0.06051459 gnormp= 0.15689389 gnorm= 1.22035848 ecorri= -0.00651351 ecorrs= -0.15052703 ecorrp= -0.62975395 ecorr= -0.85290203 Reference coefficients greater than 0.0500000 ============================================= 22222220222/2220\200 0.7728231 2222222/222022202\00 -0.5458125 22222220222/2222\000 -0.1011404 22222220222/22\02/0\ 0.0962306 22222220222/22\/\200 -0.0867551 22222220222/2220/\\0 -0.0768361 22222220222/222\0/0\ 0.0731823 2222222/222022200\02 0.0708287 22222220222/22/\\200 -0.0684954 2222222/222022\0/20\ -0.0680341 2222222/222022\/2\00 -0.0621057 22222220222/22/02\0\ -0.0618744 22222220222/2220\002 -0.0543683 2222222/222022/\2\00 -0.0517543 22222220222/2220\/\0 0.0502743 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 0.00294999 -0.00651351 0.83878043 Singles 0.06051459 -0.15052702 -0.32634902 Pairs 0.15689389 -0.62975392 -1.36533344 Total 1.22035848 -0.78679445 -0.85290203 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.60811984 Nuclear energy 203.87981897 Kinetic energy 230.99569566 One electron energy -708.75803155 Two electron energy 273.41719070 Virial quotient -1.00201444 Correlation energy -0.85290203 !RSPT2 STATE 1.8 Energy -231.461021874002 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> -231.338742694294 Correlation energy -0.89162180 !RSPT3 STATE 1.8 Energy -231.499741639116 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3697.80 500 700 610 900 950 970 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 20.01 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT CPU TIMES * 8759.56 1052.02 1037.27 1031.00 1192.94 1047.04 1065.38 1044.78 1204.69 23.10 61.17 REAL TIME * 8821.65 SEC DISK USED * 9.84 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -231.499741639116 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 -231.49974164 -231.49981621 -231.50179522 -231.76174666 -231.50229023 -231.50237904 -231.50443249 -231.76246089 ********************************************************************************************************************************** Molpro calculation terminated