Working directory : /state/partition1/1194976/molpro.aNivABpwR6/ Global scratch directory : /state/partition1/1194976/molpro.aNivABpwR6/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1194976/molpro.aNivABpwR6/ id : irsamc Nodes nprocs compute-14-3.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 ***,cyclopentadiene, CASPT3(4,4)/aug-cc-pVTZ 1A1 and triplet 1A1,2A1 calculation memory,2000,m file,2,cyclop_sa3cas4_avtz_3a1.wfu GEOMTYP=xyz BOHR GEOMETRY={ 11 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 -2.33113051 C 0.00000000 2.22209092 -0.56871188 C 0.00000000 -2.22209092 -0.56871188 C 0.00000000 1.38514451 1.83772922 C 0.00000000 -1.38514451 1.83772922 H 1.66130504 0.00000000 -3.56414299 H -1.66130504 0.00000000 -3.56414299 H 0.00000000 4.16550405 -1.18116624 H 0.00000000 -4.16550405 -1.18116624 H 0.00000000 2.54514584 3.51352303 H 0.00000000 -2.54514584 3.51352303} BASIS=AVTZ INT {MULTI occ,9,3,6,2 closed,9,1,6,0 wf,36,1,0 wf,36,1,2 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,36,1,0} {RS3,shift=0.3 wf,36,1,2} {RS3,shift=0.3 wf,36,1,2 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,36,1,0} {RS3,shift=0.3,ipea=0.25 wf,36,1,2} {RS3,shift=0.3,ipea=0.25 wf,36,1,2 state,1,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.10 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * cyclopentadiene, CASPT3(4,4)/aug-cc-pVTZ 1A1 and triplet 1A1,2A1 calcu 64 bit serial version DATE: 11-Jan-22 TIME: 12:12:45 ********************************************************************************************************************************** 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 cyclop_sa3cas4_avtz_3a1.wfu assigned. Implementation=df Size= 19.13 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 = 36.00000000 _PROGRAM = MULTI _DMX(2:3) = 0.00000000 0.00000000 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(1:3) = -0.12361004 -0.10347334 -0.15285747 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.15300232 _HOMO = 1.40000000 _EHOMO = -0.30664540 _LUMO = 10.10000000 _ELUMO = 0.03072019 _ENERGY(1:3) = -192.90028133 -192.71943386 -192.55725391 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 156.89001588 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2140.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 07-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/CYCLOPENTADIENE/molpro.xml _PGROUP = C2v _TIME = 15:08:02 _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) = 3.25887104 3.25887104 3.25887104 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = -1.22214738 -1.22214738 -1.22214738 _TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:3) = -0.00000000 -0.00000000 -0.51280701 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 7 19.13 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.01 REAL TIME * 0.18 SEC DISK USED * 30.62 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 C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 -2.331130510 2 C 6.00 0.000000000 2.222090920 -0.568711880 3 C 6.00 0.000000000 -2.222090920 -0.568711880 4 C 6.00 0.000000000 1.385144510 1.837729220 5 C 6.00 0.000000000 -1.385144510 1.837729220 6 H 1.00 1.661305040 0.000000000 -3.564142990 7 H 1.00 -1.661305040 0.000000000 -3.564142990 8 H 1.00 0.000000000 4.165504050 -1.181166240 9 H 1.00 0.000000000 -4.165504050 -1.181166240 10 H 1.00 0.000000000 2.545145840 3.513523030 11 H 1.00 0.000000000 -2.545145840 3.513523030 Bond lengths in Bohr (Angstrom) 1-2 2.836160694 1-3 2.836160694 1-6 2.068877525 1-7 2.068877525 2-4 2.547830069 ( 1.500831606) ( 1.500831606) ( 1.094802838) ( 1.094802838) ( 1.348253610) 2- 8 2.037634643 3- 5 2.547830069 3- 9 2.037634643 4- 5 2.770289020 4-10 2.038108922 ( 1.078269817) ( 1.348253610) ( 1.078269817) ( 1.465973817) ( 1.078520795) 5-11 2.038108922 ( 1.078520795) Bond angles 1-2-4 109.24179230 1-2-8 124.08891024 1-3-5 109.24179230 1-3-9 124.08891024 2-1-3 103.16165251 2-1-6 111.73712976 2-1-7 111.73712976 2-4-5 109.17738145 2- 4-10 126.13124677 3- 1- 6 111.73712976 3- 1- 7 111.73712976 3- 5- 4 109.17738145 3- 5-11 126.13124677 4- 2- 8 126.66929746 4- 5-11 124.69137178 5- 3- 9 126.66929746 5- 4-10 124.69137178 6- 1- 7 106.83475192 NUCLEAR CHARGE: 36 NUMBER OF PRIMITIVE AOS: 497 NUMBER OF SYMMETRY AOS: 440 NUMBER OF CONTRACTIONS: 368 ( 127A1 + 73B1 + 110B2 + 58A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 5 ( 3A1 + 0B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 26 ( 11A1 + 4B1 + 9B2 + 2A2 ) NUCLEAR REPULSION ENERGY 156.89001588 Eigenvalues of metric 1 0.757E-05 0.946E-05 0.113E-04 0.166E-04 0.408E-04 0.595E-04 0.878E-04 0.123E-03 2 0.817E-04 0.304E-03 0.667E-03 0.137E-02 0.187E-02 0.238E-02 0.267E-02 0.368E-02 3 0.327E-05 0.453E-05 0.664E-05 0.107E-04 0.194E-04 0.248E-04 0.637E-04 0.919E-04 4 0.209E-03 0.499E-03 0.135E-02 0.193E-02 0.237E-02 0.271E-02 0.390E-02 0.490E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 3307.733 MB (compressed) written to integral file ( 60.0%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 585351969. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31998747 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 689609306. AND WROTE 577419416. INTEGRALS IN 1661 RECORDS. CPU TIME: 11.54 SEC, REAL TIME: 15.22 SEC SORT2 READ 577419416. AND WROTE 585351969. INTEGRALS IN 12618 RECORDS. CPU TIME: 6.28 SEC, REAL TIME: 8.26 SEC FILE SIZES: FILE 1: 3340.8 MBYTE, FILE 4: 6966.8 MBYTE, TOTAL: 10307.6 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2831.53 500 700 610 900 950 970 1000 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 7 19.13 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 43.12 42.99 0.01 REAL TIME * 51.65 SEC DISK USED * 9.62 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: 16 ( 9 1 6 0 ) Number of active orbitals: 4 ( 0 2 0 2 ) Number of external orbitals: 348 ( 118 70 104 56 ) State symmetry 1 Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 12 (20 determinants, 36 intermediate states) State symmetry 2 Number of active electrons: 4 Spin symmetry=Triplet Space symmetry=1 Number of states: 2 Number of CSFs: 7 (8 determinants, 16 intermediate states) Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2140.2 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: 2010 ( 2 closed/active, 1756 closed/virtual, 0 active/active, 252 active/virtual ) Total number of variables: 2046 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 4 4 0 -192.72565637 -192.72565637 -0.00000000 0.00000003 0.00000001 0.00000000 0.22E-07 8.02 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.19E-08) Final energy: -192.72565637 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.99864 2.1 2.00000 0.00000 2 1 s 0.28141 4 1 s 0.96014 3.1 2.00000 0.00000 2 1 s 0.95781 4 1 s -0.28225 4.1 2.00000 0.00000 1 2 s 0.37702 1 4 s -0.27797 2 2 s 0.55213 4 2 s 0.57073 5.1 2.00000 0.00000 1 2 s -0.60446 1 4 s 0.28774 2 1 pz 0.28062 4 2 s 0.58274 6 1 s -0.38034 6.1 2.00000 0.00000 1 2 s 0.32399 2 2 s -0.52098 4 2 s 0.26415 4 1 pz 0.35554 4 1 py -0.27752 6 1 s 0.37148 8 1 s -0.43137 10 1 s 0.25823 7.1 2.00000 0.00000 2 1 py 0.45247 4 1 pz 0.38752 4 1 py 0.29913 8 1 s 0.46872 10 1 s 0.47778 8.1 2.00000 0.00000 1 1 pz -0.31390 2 1 pz 0.55870 4 1 pz -0.34509 4 1 py 0.59353 6 1 s 0.34224 8 1 s -0.37483 9.1 2.00000 0.00000 1 4 s -0.25846 1 1 pz 0.48392 2 1 py -0.33718 4 4 s 0.26320 4 1 pz 0.27844 4 1 py 0.50522 6 1 s -0.37427 8 1 s -0.27016 10 1 s 0.50423 1.2 2.00000 0.00000 1 1 px 0.63631 6 1 s 0.78576 6 3 s -0.40536 2.2 1.00000 0.00000 2 1 px 0.42663 4 1 px 0.65223 6 1 s -0.29642 3.2 1.00000 0.00000 2 1 px -0.73543 4 1 px 0.53502 6 1 s 0.32028 1.3 2.00000 0.00000 2 1 s 0.39163 4 1 s 0.92061 2.3 2.00000 0.00000 2 1 s 0.92110 4 1 s -0.39127 3.3 2.00000 0.00000 2 2 s 0.73152 2 4 s -0.25889 4 2 s 0.51637 8 1 s 0.29205 4.3 2.00000 0.00000 1 1 py -0.27319 2 2 s -0.37255 2 1 pz 0.37638 4 2 s 0.52147 8 1 s -0.39684 8 3 s 0.27602 10 1 s 0.51139 10 3 s -0.31717 5.3 2.00000 0.00000 2 4 s 0.32445 2 1 py 0.45511 2 1 pz -0.40905 4 4 s 0.28208 4 1 pz 0.59981 8 1 s 0.49498 8 3 s -0.27066 10 1 s 0.53429 10 3 s -0.28144 6.3 2.00000 0.00000 1 1 py -0.55418 2 1 py 0.52755 2 1 pz 0.39794 4 1 pz -0.25470 8 1 s 0.43976 10 1 s -0.31726 1.4 1.00000 0.00000 2 1 px 0.69314 4 1 px 0.50889 2.4 1.00000 0.00000 2 1 px 0.54095 2 3 px 0.26244 2 4 px 0.50516 4 1 px -0.77921 4 3 px -0.32017 4 4 px -0.74227 CI Coefficients of symmetry 1 (Singlet) ======================================= 20 20 0.96100716 22 00 -0.16368330 ba ab -0.10072602 ab ba -0.10072602 02 20 -0.08033703 20 02 -0.07747613 00 22 -0.06761770 bb aa 0.06488289 aa bb 0.06488289 Energy: -192.90028133 CI Coefficients of symmetry 1 (Triplet) ======================================= aa 20 -0.68753487 0.69871268 20 aa 0.68951578 0.69701412 02 aa -0.12433848 -0.04576694 aa 02 0.12101404 -0.04206561 ab aa -0.06989871 0.09742500 aa ba -0.07720508 -0.09147419 ba aa 0.08037521 -0.04896951 aa ab 0.06672858 0.04301870 Energy: -192.71943386 -192.55725391 Results for state 1.1 Singlet ============================= !MCSCF STATE 1.1 Singlet Energy -192.900281332482 Nuclear energy 156.89001588 Kinetic energy 192.73265915 One electron energy -570.11720755 Two electron energy 220.32691034 Virial ratio 2.00086971 !MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -0.12361006 Dipole moment /Debye 0.00000000 0.00000000 -0.31416485 Results for state 1.1 Triplet ============================= !MCSCF STATE 1.1 Triplet Energy -192.719433859746 Nuclear energy 156.89001588 Kinetic energy 192.98293547 One electron energy -569.39704883 Two electron energy 219.78759910 Virial ratio 1.99863459 !MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -0.10347338 Dipole moment /Debye 0.00000000 0.00000000 -0.26298587 Results for state 2.1 Triplet ============================= !MCSCF STATE 2.1 Triplet Energy -192.557253909394 Nuclear energy 156.89001588 Kinetic energy 192.95159077 One electron energy -569.46352038 Two electron energy 220.01625059 Virial ratio 1.99795629 !MCSCF STATE 2.1 Triplet Dipole moment 0.00000000 0.00000000 -0.15285750 Dipole moment /Debye 0.00000000 0.00000000 -0.38849957 State-averaged charge density matrix saved on record 2140.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1 Singlet|DMZ|1.1 Singlet> -0.123610055968 au = -0.314164846047 Debye !MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -0.103473380648 au = -0.262985874787 Debye !MCSCF expec <2.1 Triplet|DMZ|2.1 Triplet> -0.152857502630 au = -0.388499571534 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.23171 1 1 s 0.99864 2.1 2.00000 -11.22649 2 1 s 0.28141 4 1 s 0.96014 3.1 2.00000 -11.22374 2 1 s 0.95781 4 1 s -0.28225 4.1 2.00000 -1.15448 1 2 s 0.37702 1 4 s -0.27797 2 2 s 0.55213 4 2 s 0.57073 5.1 2.00000 -0.95627 1 2 s -0.60446 1 4 s 0.28774 2 1 pz 0.28062 4 2 s 0.58274 6 1 s -0.38034 6.1 2.00000 -0.75699 1 2 s 0.32399 2 2 s -0.52098 4 2 s 0.26415 4 1 pz 0.35554 4 1 py -0.27752 6 1 s 0.37148 8 1 s -0.43137 10 1 s 0.25823 7.1 2.00000 -0.69836 2 1 py 0.45247 4 1 pz 0.38752 4 1 py 0.29913 8 1 s 0.46872 10 1 s 0.47778 8.1 2.00000 -0.53028 1 1 pz -0.31390 2 1 pz 0.55870 4 1 pz -0.34509 4 1 py 0.59353 6 1 s 0.34224 8 1 s -0.37483 9.1 2.00000 -0.50981 1 4 s -0.25846 1 1 pz 0.48392 2 1 py -0.33718 4 4 s 0.26320 4 1 pz 0.27844 4 1 py 0.50522 6 1 s -0.37427 8 1 s -0.27016 10 1 s 0.50423 1.2 2.00000 -0.58662 1 1 px 0.63631 6 1 s 0.78576 6 3 s -0.40536 2.2 1.62917 -0.36829 2 1 px 0.41976 4 1 px 0.65719 6 1 s -0.29342 3.2 0.38565 0.07984 2 1 px -0.73938 4 1 px 0.52891 6 1 s 0.32303 1.3 2.00000 -11.22580 2 1 s 0.39163 4 1 s 0.92061 2.3 2.00000 -11.22369 2 1 s 0.92110 4 1 s -0.39127 3.3 2.00000 -0.96713 2 2 s 0.73152 2 4 s -0.25889 4 2 s 0.51637 8 1 s 0.29205 4.3 2.00000 -0.72860 1 1 py -0.27319 2 2 s -0.37255 2 1 pz 0.37638 4 2 s 0.52147 8 1 s -0.39684 8 3 s 0.27602 10 1 s 0.51139 10 3 s -0.31717 5.3 2.00000 -0.56401 2 4 s 0.32445 2 1 py 0.45511 2 1 pz -0.40905 4 4 s 0.28208 4 1 pz 0.59981 8 1 s 0.49498 8 3 s -0.27066 10 1 s 0.53429 10 3 s -0.28144 6.3 2.00000 -0.50343 1 1 py -0.55418 2 1 py 0.52755 2 1 pz 0.39794 4 1 pz -0.25470 8 1 s 0.43976 10 1 s -0.31726 1.4 1.61494 -0.25828 2 1 px 0.69768 4 1 px 0.50230 2.4 0.37025 0.18048 2 1 px 0.53508 2 3 px 0.26188 2 4 px 0.50488 4 1 px -0.78348 4 3 px -0.32024 4 4 px -0.74259 Canonical orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 (Singlet) ======================================= 20 20 0.96069630 22 00 -0.16368330 ba ab -0.10096562 ab ba -0.10096562 02 20 -0.08007781 20 02 -0.07724901 00 22 -0.06761770 bb aa 0.06488289 aa bb 0.06488289 Energy: -192.90028133 CI Coefficients of symmetry 1 (Triplet) ======================================= aa 20 -0.68626293 0.69979467 20 aa 0.68804355 0.69831477 02 aa -0.12286625 -0.04706760 aa 02 0.11974210 -0.04314760 ab aa -0.07747555 0.09048518 ba aa 0.08795205 -0.04202969 aa ba -0.08401664 -0.08521459 aa ab 0.07354014 0.03675910 Energy: -192.71943386 -192.55725391 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2915.58 500 700 610 900 950 970 1000 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 7 19.14 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 53.43 10.31 42.99 0.01 REAL TIME * 65.28 SEC DISK USED * 9.62 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: 36 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 11 conf 12 CSFs N elec internal: 855 conf 1230 CSFs N-1 el internal: 1281 conf 3045 CSFs N-2 el internal: 912 conf 3239 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 1 4 0 ) Number of active orbitals: 4 ( 0 2 0 2 ) Number of external orbitals: 348 ( 118 70 104 56 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 4.30 sec, npass= 1 Memory used: 4.57 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -192.90028133 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-04 Number of N-2 electron functions: 225 Number of N-1 electron functions: 3045 Number of internal configurations: 448 Number of singly external configurations: 229818 Number of doubly external configurations: 3438342 Total number of contracted configurations: 3668608 Total number of uncontracted configurations: 50916636 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.30D-01 FXMAX= 0.51D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 156.89001588 Core energy: -237.17388352 Zeroth-order valence energy: -17.06297650 Zeroth-order total energy: -97.34684415 First-order energy: -95.55343719 Diagonal Coupling coefficients finished. Storage: 475067 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 318255 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 1.03832730 -0.01149819 -192.91177952 -0.01149819 -0.71389325 0.38D-01 0.17D+00 6.27 2 1 1 1.20422039 -0.77357925 -193.67386058 -0.76208106 0.00153961 0.55D-04 0.64D-04 6.64 3 1 1 1.20243799 -0.77329628 -193.67357761 0.00028297 -0.00015876 0.28D-06 0.10D-06 7.02 4 1 1 1.20249317 -0.77331354 -193.67359487 -0.00001726 0.00000474 0.77D-09 0.11D-08 7.40 5 1 1 1.20249137 -0.77331298 -193.67359431 0.00000055 -0.00000049 0.10D-10 0.31D-11 7.77 6 1 1 1.20249147 -0.77331301 -193.67359435 -0.00000003 0.00000002 0.38D-13 0.56D-13 8.16 Energies without level shift correction: 6 1 1 1.20249147 -0.71256557 -193.61284690 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00309046 0.00160724 Space S -0.08692256 0.03691215 Space P -0.62255255 0.16397208 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.2% S 1.1% 0.6% P 0.4% 14.0% 5.8% Initialization: 75.9% Other: 2.1% Total CPU: 8.2 seconds ===================================== gnormi= 1.00160724 gnorms= 0.03691215 gnormp= 0.16397208 gnorm= 1.20249147 ecorri= -0.00309046 ecorrs= -0.08692256 ecorrp= -0.62255255 ecorr= -0.77331301 Reference coefficients greater than 0.0500000 ============================================= 222222220222220 0.9606963 222222222222200 -0.1636833 2222222/\2222/\ 0.1370484 2222222//2222\\ 0.1123805 222222202222220 -0.0800778 222222220222202 -0.0772490 222222200222222 -0.0676177 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 62 1.4 1.4 27.1 27.1 1 1 1 0.05468608 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 0.00160724 -0.00309046 0.76660515 Singles 0.03691215 -0.08692256 -0.18866571 Pairs 0.16397208 -0.62255255 -1.35125245 Total 1.20249147 -0.71256557 -0.77331301 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.90028133 Nuclear energy 156.89001588 Kinetic energy 193.17508355 One electron energy -569.66195527 Two electron energy 219.09834505 Virial quotient -1.00258062 Correlation energy -0.77331301 !RSPT2 STATE 1.1 Energy -193.673594345325 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.12251500 Dipole moment /Debye 0.00000000 0.00000000 -0.31138168 !RSPT expec <1.1|H|1.1> -193.564586219109 Correlation energy -0.79882096 !RSPT3 STATE 1.1 Energy -193.699102288450 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2915.58 500 700 610 900 950 970 1000 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 7 19.14 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 76.88 23.45 10.31 42.99 0.01 REAL TIME * 90.26 SEC DISK USED * 9.62 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 Triplet Number of electrons: 36 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 5 conf 7 CSFs N elec internal: 805 conf 1555 CSFs N-1 el internal: 995 conf 4083 CSFs N-2 el internal: 472 conf 4433 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 1 4 0 ) Number of active orbitals: 4 ( 0 2 0 2 ) Number of external orbitals: 348 ( 118 70 104 56 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -192.71943386 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.47D-04 Number of N-2 electron functions: 221 Number of N-1 electron functions: 4083 Number of internal configurations: 539 Number of singly external configurations: 309570 Number of doubly external configurations: 3372094 Total number of contracted configurations: 3682203 Total number of uncontracted configurations: 69586319 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.26D-01 FXMAX= 0.27D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 156.89001588 Core energy: -237.17388352 Zeroth-order valence energy: -16.75451582 Zeroth-order total energy: -97.03838346 First-order energy: -95.68105040 Diagonal Coupling coefficients finished. Storage: 454399 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 321294 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 1.04031145 -0.01209344 -192.73152730 -0.01209344 -0.71214321 0.40D-01 0.17D+00 0.18 2 1 1 1.21178750 -0.77827389 -193.49770775 -0.76618046 0.00049982 0.41D-04 0.37D-04 0.62 3 1 1 1.21217178 -0.77852545 -193.49795931 -0.00025156 -0.00008485 0.32D-06 0.56D-07 1.06 4 1 1 1.21220542 -0.77853599 -193.49796985 -0.00001054 0.00000071 0.87D-09 0.17D-08 1.51 5 1 1 1.21220617 -0.77853621 -193.49797007 -0.00000022 -0.00000033 0.28D-10 0.30D-11 1.94 6 1 1 1.21220628 -0.77853625 -193.49797011 -0.00000003 0.00000000 0.11D-12 0.19D-12 2.37 Energies without level shift correction: 6 1 1 1.21220628 -0.71487436 -193.43430822 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00277361 0.00212563 Space S -0.08224186 0.03992991 Space P -0.62985889 0.17015074 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.4% S 5.1% 4.2% P 1.3% 59.1% 17.7% Initialization: 5.1% Other: 7.2% Total CPU: 2.4 seconds ===================================== gnormi= 1.00212563 gnorms= 0.03992991 gnormp= 0.17015074 gnorm= 1.21220628 ecorri= -0.00277361 ecorrs= -0.08224186 ecorrp= -0.62985889 ecorr= -0.77853625 Reference coefficients greater than 0.0500000 ============================================= 2222222202222// 0.6880436 2222222//222220 -0.6862629 2222222022222// -0.1228663 2222222//222202 0.1197421 2222222/\2222// -0.1169750 2222222//2222/\ 0.0849168 2222222//2222\/ -0.0728763 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 0.00212563 -0.00277361 0.77249501 Singles 0.03992991 -0.08224185 -0.17913152 Pairs 0.17015074 -0.62985889 -1.37189974 Total 1.21220628 -0.71487435 -0.77853625 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.71943386 Nuclear energy 156.89001588 Kinetic energy 193.52692997 One electron energy -569.23511412 Two electron energy 218.84712814 Virial quotient -0.99985036 Correlation energy -0.77853625 !RSPT2 STATE 1.1 Energy -193.497970106517 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.10591019 Dipole moment /Debye 0.00000000 0.00000000 -0.26917921 !RSPT expec <1.1|H|1.1> -193.375070790371 Correlation energy -0.79476720 !RSPT3 STATE 1.1 Energy -193.514201064126 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2915.58 500 700 610 900 950 970 1000 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 7 19.14 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 95.02 18.14 23.45 10.31 42.99 0.01 REAL TIME * 109.44 SEC DISK USED * 9.62 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Triplet Number of electrons: 36 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 5 conf 7 CSFs N elec internal: 805 conf 1555 CSFs N-1 el internal: 995 conf 4083 CSFs N-2 el internal: 472 conf 4433 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 1 4 0 ) Number of active orbitals: 4 ( 0 2 0 2 ) Number of external orbitals: 348 ( 118 70 104 56 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -192.55725391 1 -192.71943386 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-02 Number of N-2 electron functions: 221 Number of N-1 electron functions: 4083 Number of internal configurations: 539 Number of singly external configurations: 309570 Number of doubly external configurations: 3372094 Total number of contracted configurations: 3682203 Total number of uncontracted configurations: 69586319 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.26D-01 FXMAX= 0.27D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 156.89001588 Core energy: -237.17388352 Zeroth-order valence energy: -16.75637876 Zeroth-order total energy: -97.04024641 First-order energy: -95.51700750 Diagonal Coupling coefficients finished. Storage: 454399 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 321294 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 1.09712039 -0.02913612 -192.58639003 -0.02913612 -0.79593403 0.97D-01 0.17D+00 0.19 2 1 2 1.27574282 -0.88272836 -193.43998227 -0.85359224 0.00133712 0.12D-03 0.12D-03 0.62 3 1 2 1.27555745 -0.88302967 -193.44028358 -0.00030131 -0.00026296 0.12D-05 0.19D-06 1.06 4 1 2 1.27560681 -0.88304573 -193.44029964 -0.00001606 0.00000261 0.51D-08 0.29D-08 1.50 5 1 2 1.27560682 -0.88304574 -193.44029965 -0.00000001 -0.00000097 0.95D-10 0.18D-10 1.94 Energies without level shift correction: 5 1 2 1.27560682 -0.80036369 -193.35761760 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00635350 0.00622794 Space S -0.15406921 0.09578726 Space P -0.63994098 0.17359162 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.5% S 5.2% 4.1% P 1.5% 57.7% 18.0% Initialization: 6.7% Other: 6.2% Total CPU: 1.9 seconds ===================================== gnormi= 1.00622794 gnorms= 0.09578726 gnormp= 0.17359162 gnorm= 1.27560682 ecorri= -0.00635350 ecorrs= -0.15406921 ecorrp= -0.63994098 ecorr= -0.88304574 Reference coefficients greater than 0.0500000 ============================================= 2222222//222220 0.6997947 2222222202222// 0.6983148 2222222/\2222// 0.0937022 2222222//2222\/ -0.0893593 Internal coefficients greater than 0.0500000 ============================================= 222222/2/222220 -0.0538418 Coefficients of singly external configurations greater than 0.0500000 ===================================================================== 2222222202222/0 4.4 0.0651285 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00622794 -0.00635348 0.86902604 Singles 0.09578726 -0.15406921 -0.33997085 Pairs 0.17359162 -0.63994098 -1.41210093 Total 1.27560682 -0.80036367 -0.88304574 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.55725391 Nuclear energy 156.89001588 Kinetic energy 193.31364024 One electron energy -568.84413639 Two electron energy 218.51382086 Virial quotient -1.00065520 Correlation energy -0.88304574 !RSPT2 STATE 2.1 Energy -193.440299648733 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.16289627 Dipole moment /Debye 0.00000000 0.00000000 -0.41401391 !RSPT expec <2.1|H|2.1> -193.240780207227 Correlation energy -0.87191093 !RSPT3 STATE 2.1 Energy -193.429164837899 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2915.58 500 700 610 900 950 970 1000 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 7 19.14 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 112.73 17.71 18.14 23.45 10.31 42.99 0.01 REAL TIME * 128.13 SEC DISK USED * 9.62 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: 36 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 11 conf 12 CSFs N elec internal: 855 conf 1230 CSFs N-1 el internal: 1281 conf 3045 CSFs N-2 el internal: 912 conf 3239 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 1 4 0 ) Number of active orbitals: 4 ( 0 2 0 2 ) Number of external orbitals: 348 ( 118 70 104 56 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -192.90028133 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-04 Number of N-2 electron functions: 225 Number of N-1 electron functions: 3045 Number of internal configurations: 448 Number of singly external configurations: 229818 Number of doubly external configurations: 3438342 Total number of contracted configurations: 3668608 Total number of uncontracted configurations: 50916636 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.30D-01 FXMAX= 0.51D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 156.89001588 Core energy: -237.17388352 Zeroth-order valence energy: -10.63763224 Zeroth-order total energy: -90.92149988 First-order energy: -101.97878145 Diagonal Coupling coefficients finished. Storage: 475067 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 318255 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 1.03657634 -0.01097290 -192.91125423 -0.01097290 -0.71111003 0.37D-01 0.17D+00 0.21 2 1 1 1.20166927 -0.77010282 -193.67038415 -0.75912992 0.00146858 0.46D-04 0.60D-04 0.59 3 1 1 1.19994363 -0.76982183 -193.67010316 0.00028099 -0.00014982 0.24D-06 0.90D-07 0.96 4 1 1 1.19999447 -0.76983772 -193.67011905 -0.00001589 0.00000430 0.61D-09 0.87D-09 1.34 5 1 1 1.19999290 -0.76983723 -193.67011856 0.00000049 -0.00000044 0.78D-11 0.23D-11 1.72 6 1 1 1.19999299 -0.76983726 -193.67011859 -0.00000003 0.00000002 0.28D-13 0.42D-13 2.09 Energies without level shift correction: 6 1 1 1.19999299 -0.70983936 -193.61012069 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00301093 0.00151503 Space S -0.08532652 0.03529212 Space P -0.62150191 0.16318585 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.0% S 4.8% 2.4% P 1.4% 54.5% 21.5% Initialization: 6.7% Other: 7.7% Total CPU: 2.1 seconds ===================================== gnormi= 1.00151503 gnorms= 0.03529212 gnormp= 0.16318585 gnorm= 1.19999299 ecorri= -0.00301093 ecorrs= -0.08532652 ecorrp= -0.62150191 ecorr= -0.76983726 Reference coefficients greater than 0.0500000 ============================================= 222222220222220 0.9606963 222222222222200 -0.1636833 2222222/\2222/\ 0.1370484 2222222//2222\\ 0.1123805 222222202222220 -0.0800778 222222220222202 -0.0772490 222222200222222 -0.0676177 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 0.00151503 -0.00301093 0.76330641 Singles 0.03529212 -0.08532652 -0.18507718 Pairs 0.16318585 -0.62150191 -1.34806649 Total 1.19999299 -0.70983936 -0.76983726 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.90028133 Nuclear energy 156.89001588 Kinetic energy 193.17896933 One electron energy -569.68868586 Two electron energy 219.12855139 Virial quotient -1.00254246 Correlation energy -0.76983726 !RSPT2 STATE 1.1 Energy -193.670118590482 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.12264074 Dipole moment /Debye 0.00000000 0.00000000 -0.31170125 !RSPT expec <1.1|H|1.1> -193.565721720023 Correlation energy -0.79852380 !RSPT3 STATE 1.1 Energy -193.698805130200 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2915.58 500 700 610 900 950 970 1000 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 7 19.14 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 130.18 17.45 17.71 18.14 23.45 10.31 42.99 0.01 REAL TIME * 146.61 SEC DISK USED * 9.62 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 Triplet Number of electrons: 36 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 5 conf 7 CSFs N elec internal: 805 conf 1555 CSFs N-1 el internal: 995 conf 4083 CSFs N-2 el internal: 472 conf 4433 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 1 4 0 ) Number of active orbitals: 4 ( 0 2 0 2 ) Number of external orbitals: 348 ( 118 70 104 56 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -192.71943386 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.47D-04 Number of N-2 electron functions: 221 Number of N-1 electron functions: 4083 Number of internal configurations: 539 Number of singly external configurations: 309570 Number of doubly external configurations: 3372094 Total number of contracted configurations: 3682203 Total number of uncontracted configurations: 69586319 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.26D-01 FXMAX= 0.27D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 156.89001588 Core energy: -237.17388352 Zeroth-order valence energy: -10.64987916 Zeroth-order total energy: -90.93374680 First-order energy: -101.78568706 Diagonal Coupling coefficients finished. Storage: 454399 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 321294 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 1.03231016 -0.00969305 -192.72912691 -0.00969305 -0.69965499 0.32D-01 0.17D+00 0.19 2 1 1 1.19864146 -0.76149363 -193.48092749 -0.75180059 0.00046195 0.24D-04 0.23D-04 0.63 3 1 1 1.19894910 -0.76168424 -193.48111810 -0.00019060 -0.00006099 0.11D-06 0.25D-07 1.07 4 1 1 1.19897207 -0.76169135 -193.48112520 -0.00000711 0.00000056 0.18D-09 0.44D-09 1.51 5 1 1 1.19897213 -0.76169136 -193.48112522 -0.00000002 -0.00000016 0.44D-11 0.44D-12 1.94 Energies without level shift correction: 5 1 1 1.19897213 -0.70199972 -193.42143358 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00233883 0.00133671 Space S -0.07553857 0.03194372 Space P -0.62412232 0.16569170 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.5% S 5.2% 3.6% P 1.5% 57.7% 18.0% Initialization: 6.7% Other: 6.7% Total CPU: 1.9 seconds ===================================== gnormi= 1.00133671 gnorms= 0.03194372 gnormp= 0.16569170 gnorm= 1.19897213 ecorri= -0.00233883 ecorrs= -0.07553857 ecorrp= -0.62412232 ecorr= -0.76169136 Reference coefficients greater than 0.0500000 ============================================= 2222222202222// 0.6880436 2222222//222220 -0.6862629 2222222022222// -0.1228663 2222222//222202 0.1197421 2222222/\2222// -0.1169750 2222222//2222/\ 0.0849168 2222222//2222\/ -0.0728763 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 0.00133671 -0.00233883 0.75661595 Singles 0.03194372 -0.07553857 -0.16392335 Pairs 0.16569170 -0.62412232 -1.35438396 Total 1.19897213 -0.70199972 -0.76169136 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.71943386 Nuclear energy 156.89001588 Kinetic energy 193.49964685 One electron energy -569.19853213 Two electron energy 218.82739104 Virial quotient -0.99990428 Correlation energy -0.76169136 !RSPT2 STATE 1.1 Energy -193.481125222416 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.10509054 Dipole moment /Debye 0.00000000 0.00000000 -0.26709601 !RSPT expec <1.1|H|1.1> -193.380036096879 Correlation energy -0.79204370 !RSPT3 STATE 1.1 Energy -193.511477562102 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2915.58 500 700 610 900 950 970 1000 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 7 19.14 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 147.92 17.74 17.45 17.71 18.14 23.45 10.31 42.99 0.01 REAL TIME * 165.29 SEC DISK USED * 9.62 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Triplet Number of electrons: 36 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 5 conf 7 CSFs N elec internal: 805 conf 1555 CSFs N-1 el internal: 995 conf 4083 CSFs N-2 el internal: 472 conf 4433 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 1 4 0 ) Number of active orbitals: 4 ( 0 2 0 2 ) Number of external orbitals: 348 ( 118 70 104 56 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -192.55725391 1 -192.71943386 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-02 Number of N-2 electron functions: 221 Number of N-1 electron functions: 4083 Number of internal configurations: 539 Number of singly external configurations: 309570 Number of doubly external configurations: 3372094 Total number of contracted configurations: 3682203 Total number of uncontracted configurations: 69586319 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.26D-01 FXMAX= 0.27D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 156.89001588 Core energy: -237.17388352 Zeroth-order valence energy: -10.63796902 Zeroth-order total energy: -90.92183666 First-order energy: -101.63541725 Diagonal Coupling coefficients finished. Storage: 454399 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 321294 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 1.06790368 -0.02037110 -192.57762501 -0.02037110 -0.77068263 0.68D-01 0.17D+00 0.20 2 1 2 1.23882225 -0.84556147 -193.40281538 -0.82519036 0.00115174 0.49D-04 0.63D-04 0.63 3 1 2 1.23855200 -0.84569702 -193.40295093 -0.00013556 -0.00016038 0.22D-06 0.56D-07 1.07 4 1 2 1.23858313 -0.84570679 -193.40296070 -0.00000977 0.00000161 0.46D-09 0.39D-09 1.50 5 1 2 1.23858234 -0.84570655 -193.40296046 0.00000024 -0.00000033 0.30D-11 0.11D-11 1.93 6 1 2 1.23858241 -0.84570657 -193.40296048 -0.00000002 0.00000000 0.14D-13 0.79D-14 2.37 Energies without level shift correction: 6 1 2 1.23858241 -0.77413185 -193.33138576 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00499196 0.00318338 Space S -0.13551936 0.06679819 Space P -0.63362054 0.16860084 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.8% S 4.6% 3.4% P 0.8% 59.1% 18.1% Initialization: 5.5% Other: 7.6% Total CPU: 2.4 seconds ===================================== gnormi= 1.00318338 gnorms= 0.06679819 gnormp= 0.16860084 gnorm= 1.23858241 ecorri= -0.00499196 ecorrs= -0.13551936 ecorrp= -0.63362054 ecorr= -0.84570657 Reference coefficients greater than 0.0500000 ============================================= 2222222//222220 0.6997947 2222222202222// 0.6983148 2222222/\2222// 0.0937022 2222222//2222\/ -0.0893593 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00318338 -0.00499196 0.83479956 Singles 0.06679819 -0.13551935 -0.29609842 Pairs 0.16860084 -0.63362053 -1.38440771 Total 1.23858241 -0.77413185 -0.84570657 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.55725391 Nuclear energy 156.89001588 Kinetic energy 193.34902362 One electron energy -568.97955897 Two electron energy 218.68658261 Virial quotient -1.00027896 Correlation energy -0.84570657 !RSPT2 STATE 2.1 Energy -193.402960484352 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.16277571 Dipole moment /Debye 0.00000000 0.00000000 -0.41370750 !RSPT expec <2.1|H|2.1> -193.255101829691 Correlation energy -0.86434216 !RSPT3 STATE 2.1 Energy -193.421596065628 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2915.58 500 700 610 900 950 970 1000 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 7 19.14 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 166.08 18.16 17.74 17.45 17.71 18.14 23.45 10.31 42.99 0.01 REAL TIME * 184.47 SEC DISK USED * 9.62 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -193.421596065628 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -193.42159607 -193.51147756 -193.69880513 -193.42916484 -193.51420106 -193.69910229 -192.55725391 ********************************************************************************************************************************** Molpro calculation terminated