Working directory : /state/partition1/1194945/molpro.CWnqMNtqdl/ Global scratch directory : /state/partition1/1194945/molpro.CWnqMNtqdl/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1194945/molpro.CWnqMNtqdl/ 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= 0.01 sec ***,cyclopentadiene, CASPT3(4,5)/aug-cc-pVTZ 1A1,triplet 1B1 calculation memory,2000,m file,2,cyclop_sa2cas5_avtz_3b1.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,9,3,7,2 closed,9,1,6,0 wf,36,1,0 wf,36,2,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,36,1,0} {RS3,shift=0.3 wf,36,2,2} {RS3,shift=0.3,ipea=0.25 wf,36,1,0} {RS3,shift=0.3,ipea=0.25 wf,36,2,2} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * cyclopentadiene, CASPT3(4,5)/aug-cc-pVTZ 1A1,triplet 1B1 calculation 64 bit serial version DATE: 11-Jan-22 TIME: 10:27:07 ********************************************************************************************************************************** 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_sa2cas5_avtz_3b1.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) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = -0.20819859 0.11283168 _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(1:2) = -192.90393407 -192.68170346 _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(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 3.54983109 3.54983109 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -1.22214738 -1.22214738 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 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 * 0.12 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: 11.53 SEC, REAL TIME: 15.30 SEC SORT2 READ 577419416. AND WROTE 585351969. INTEGRALS IN 12618 RECORDS. CPU TIME: 6.33 SEC, REAL TIME: 8.29 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 * 43.34 43.22 0.01 REAL TIME * 51.94 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: 5 ( 0 2 1 2 ) Number of external orbitals: 347 ( 118 70 103 56 ) State symmetry 1 Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 18 (28 determinants, 100 intermediate states) State symmetry 2 Number of active electrons: 4 Spin symmetry=Triplet Space symmetry=2 Number of states: 1 Number of CSFs: 12 (14 determinants, 50 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: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 2113 ( 8 closed/active, 1750 closed/virtual, 0 active/active, 355 active/virtual ) Total number of variables: 2155 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 -192.79281876 -192.79281876 -0.00000000 0.00000000 0.00000000 0.00000000 0.50E-08 7.33 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.23E-09) Final energy: -192.79281876 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 2 1 s 0.90190 4 1 s 0.43197 2.1 2.00000 0.00000 2 1 s -0.43106 4 1 s 0.90277 3.1 2.00000 0.00000 1 1 s 0.99987 4.1 2.00000 0.00000 1 2 s 0.36536 1 4 s -0.27653 2 2 s 0.55538 4 2 s 0.57892 5.1 2.00000 0.00000 1 2 s -0.60638 1 4 s 0.29398 2 1 pz 0.28472 4 2 s 0.58103 6 1 s -0.37136 6.1 2.00000 0.00000 1 2 s 0.33359 2 2 s -0.52500 4 2 s 0.25898 4 1 pz 0.35848 4 1 py -0.28985 6 1 s 0.36284 8 1 s -0.43145 7.1 2.00000 0.00000 2 1 py 0.45564 4 1 pz 0.40300 4 1 py 0.29686 8 1 s 0.46058 10 1 s 0.48275 8.1 2.00000 0.00000 1 1 pz -0.28886 2 1 pz 0.54931 4 1 pz -0.31834 4 1 py 0.62496 6 1 s 0.32859 8 1 s -0.39227 9.1 2.00000 0.00000 1 4 s -0.26818 1 1 pz 0.50653 2 1 py -0.33885 4 4 s 0.26846 4 1 pz 0.29990 4 1 py 0.47290 6 1 s -0.40205 10 1 s 0.49407 10 3 s -0.25413 1.2 2.00000 0.00000 1 1 px 0.66198 6 1 s 0.82081 6 3 s -0.40691 2.2 1.00000 0.00000 2 1 px 0.45306 4 1 px 0.66874 3.2 1.00000 0.00000 2 1 px -0.89014 4 1 px 0.65461 6 1 s 0.26037 1.3 2.00000 0.00000 2 1 s 0.94965 4 1 s 0.31607 2.3 2.00000 0.00000 2 1 s -0.31611 4 1 s 0.94909 3.3 2.00000 0.00000 2 2 s 0.73819 2 4 s -0.26094 4 2 s 0.51947 8 1 s 0.28695 4.3 2.00000 0.00000 1 1 py -0.27386 2 2 s -0.38104 2 1 pz 0.38653 4 2 s 0.52593 8 1 s -0.39482 8 3 s 0.27953 10 1 s 0.50620 10 3 s -0.31751 5.3 2.00000 0.00000 2 4 s 0.33978 2 1 py 0.46053 2 1 pz -0.41501 4 4 s 0.29042 4 1 pz 0.60831 8 1 s 0.48909 8 3 s -0.27922 10 1 s 0.53880 10 3 s -0.29279 6.3 2.00000 0.00000 1 1 py -0.54694 2 1 py 0.54611 2 1 pz 0.39707 4 1 pz -0.25444 8 1 s 0.44463 10 1 s -0.31580 7.3 1.00000 0.00000 1 4 py 0.29960 2 5 s 1.72920 2 3 py -0.44103 2 3 pz 0.28223 2 4 py -1.57694 2 4 pz 1.23120 4 3 py -0.76608 4 4 py -1.31563 4 4 pz -0.27389 8 3 s 0.47197 8 4 s 2.89924 10 3 s 0.53396 10 4 s 1.60244 1.4 1.00000 0.00000 2 1 px 0.71937 4 1 px 0.49916 2.4 1.00000 0.00000 2 1 px 0.72607 4 1 px -1.03538 CI Coefficients of symmetry 1 ============================= 20 0 20 0.95616379 22 0 00 -0.16496689 ab 0 ba -0.10637979 ba 0 ab -0.10637979 02 0 20 -0.08264638 20 0 02 -0.07822396 00 0 22 -0.07579934 bb 0 aa 0.07530195 aa 0 bb 0.07530195 Energy: -192.90393407 CI Coefficients of symmetry 2 ============================= 20 a a0 0.97598516 02 a a0 -0.10348690 aa a b0 -0.10188086 ab a 0a 0.08227187 00 a a2 -0.07190272 ab a a0 0.06908361 aa a 0b -0.05818550 20 a 0a 0.05030046 Energy: -192.68170346 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -192.903934067729 Nuclear energy 156.89001588 Kinetic energy 193.22472984 One electron energy -571.29185661 Two electron energy 221.49790667 Virial ratio 1.99833978 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.20819858 Dipole moment /Debye 0.00000000 0.00000000 -0.52915336 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -192.681703457213 Nuclear energy 156.89001588 Kinetic energy 192.16042168 One electron energy -564.31396187 Two electron energy 214.74224253 Virial ratio 2.00271274 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.11283165 Dipole moment /Debye 0.00000000 0.00000000 0.28677067 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|DMZ|1.1> -0.208198583506 au = -0.529153355866 Debye !MCSCF expec <1.2|DMZ|1.2> 0.112831651291 au = 0.286770668288 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.28972 2 1 s 0.90190 4 1 s 0.43197 2.1 2.00000 -11.28772 2 1 s -0.43106 4 1 s 0.90277 3.1 2.00000 -11.27690 1 1 s 0.99987 4.1 2.00000 -1.21248 1 2 s 0.36536 1 4 s -0.27653 2 2 s 0.55538 4 2 s 0.57892 5.1 2.00000 -1.00912 1 2 s -0.60638 1 4 s 0.29398 2 1 pz 0.28472 4 2 s 0.58103 6 1 s -0.37136 6.1 2.00000 -0.80937 1 2 s 0.33359 2 2 s -0.52500 4 2 s 0.25898 4 1 pz 0.35848 4 1 py -0.28985 6 1 s 0.36284 8 1 s -0.43145 7.1 2.00000 -0.75181 2 1 py 0.45564 4 1 pz 0.40300 4 1 py 0.29686 8 1 s 0.46058 10 1 s 0.48275 8.1 2.00000 -0.58514 1 1 pz -0.28886 2 1 pz 0.54931 4 1 pz -0.31834 4 1 py 0.62496 6 1 s 0.32859 8 1 s -0.39227 9.1 2.00000 -0.56129 1 4 s -0.26818 1 1 pz 0.50653 2 1 py -0.33885 4 4 s 0.26846 4 1 pz 0.29990 4 1 py 0.47290 6 1 s -0.40205 10 1 s 0.49407 10 3 s -0.25413 1.2 2.00000 -0.61855 1 1 px 0.66198 6 1 s 0.82081 6 3 s -0.40691 2.2 1.93616 -0.47296 2 1 px 0.44636 4 1 px 0.67364 3.2 0.07813 0.11581 2 1 px -0.89352 4 1 px 0.64956 6 1 s 0.26153 1.3 2.00000 -11.28961 2 1 s 0.94965 4 1 s 0.31607 2.3 2.00000 -11.28698 2 1 s -0.31611 4 1 s 0.94909 3.3 2.00000 -1.02358 2 2 s 0.73819 2 4 s -0.26094 4 2 s 0.51947 8 1 s 0.28695 4.3 2.00000 -0.78191 1 1 py -0.27386 2 2 s -0.38104 2 1 pz 0.38653 4 2 s 0.52593 8 1 s -0.39482 8 3 s 0.27953 10 1 s 0.50620 10 3 s -0.31751 5.3 2.00000 -0.61920 2 4 s 0.33978 2 1 py 0.46053 2 1 pz -0.41501 4 4 s 0.29042 4 1 pz 0.60831 8 1 s 0.48909 8 3 s -0.27922 10 1 s 0.53880 10 3 s -0.29279 6.3 2.00000 -0.55730 1 1 py -0.54694 2 1 py 0.54611 2 1 pz 0.39707 4 1 pz -0.25444 8 1 s 0.44463 10 1 s -0.31580 7.3 0.50000 0.01703 1 4 py 0.29960 2 5 s 1.72920 2 3 py -0.44103 2 3 pz 0.28223 2 4 py -1.57694 2 4 pz 1.23120 4 3 py -0.76608 4 4 py -1.31563 4 4 pz -0.27389 8 3 s 0.47197 8 4 s 2.89924 10 3 s 0.53396 10 4 s 1.60244 1.4 1.44047 -0.28614 2 1 px 0.71074 4 1 px 0.51136 2.4 0.04524 0.26523 2 1 px 0.73451 4 1 px -1.02941 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 ============================= 20 0 20 0.95639811 22 0 00 -0.16496689 ab 0 ba -0.10626461 ba 0 ab -0.10626461 02 0 20 -0.08245736 20 0 02 -0.07867669 00 0 22 -0.07579934 bb 0 aa 0.07530195 aa 0 bb 0.07530195 Energy: -192.90393407 CI Coefficients of symmetry 2 ============================= 20 a a0 0.97551707 02 a a0 -0.10367498 aa a b0 -0.10118647 ab a 0a 0.08260293 00 a a2 -0.07136837 20 a 0a 0.06262395 ab a a0 0.05999601 aa a 0b -0.05938485 Energy: -192.68170346 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2924.07 500 700 610 900 950 970 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 * 54.29 10.95 43.22 0.01 REAL TIME * 65.17 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: 6 Maximum number of spin couplings: 42 Reference space: 17 conf 18 CSFs N elec internal: 3576 conf 6650 CSFs N-1 el internal: 3363 conf 9104 CSFs N-2 el internal: 1423 conf 4612 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: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 1 4 0 ) Number of active orbitals: 5 ( 0 2 1 2 ) Number of external orbitals: 347 ( 118 70 103 56 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 4.52 sec, npass= 1 Memory used: 5.14 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -192.90393407 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.60D-04 Number of N-2 electron functions: 253 Number of N-1 electron functions: 9104 Number of internal configurations: 1771 Number of singly external configurations: 749569 Number of doubly external configurations: 3852383 Total number of contracted configurations: 4603723 Total number of uncontracted configurations: 72692920 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.54D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 156.89001588 Core energy: -237.17411749 Zeroth-order valence energy: -16.34477574 Zeroth-order total energy: -96.62887736 First-order energy: -96.27505671 Diagonal Coupling coefficients finished. Storage: 1251178 words, CPU-Time: 0.02 seconds. Energy denominators for pairs finished in 0 passes. Storage: 388004 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 1.04631751 -0.01389525 -192.91782932 -0.01389525 -0.72523878 0.46D-01 0.17D+00 6.65 2 1 1 1.20971204 -0.76915481 -193.67308888 -0.75525956 0.00364278 0.60D-03 0.51D-03 7.76 3 1 1 1.19954016 -0.76810981 -193.67204387 0.00104500 -0.00095148 0.10D-04 0.61D-05 8.86 4 1 1 1.20028106 -0.76835692 -193.67229099 -0.00024712 0.00009172 0.24D-06 0.12D-06 9.97 5 1 1 1.20021940 -0.76833885 -193.67227292 0.00001807 -0.00001368 0.55D-08 0.26D-08 11.07 6 1 1 1.20022819 -0.76834151 -193.67227557 -0.00000265 0.00000169 0.15D-09 0.64D-10 12.19 7 1 1 1.20022708 -0.76834117 -193.67227524 0.00000034 -0.00000025 0.40D-11 0.17D-11 13.28 8 1 1 1.20022726 -0.76834122 -193.67227529 -0.00000005 0.00000003 0.11D-12 0.46D-13 14.38 Energies without level shift correction: 8 1 1 1.20022726 -0.70827304 -193.61220711 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00332637 0.00173918 Space S -0.09898217 0.04162046 Space P -0.60596450 0.15686762 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.9% S 4.1% 1.8% P 0.3% 41.0% 5.2% Initialization: 44.7% Other: 2.0% Total CPU: 14.4 seconds ===================================== gnormi= 1.00173918 gnorms= 0.04162046 gnormp= 0.15686762 gnorm= 1.20022726 ecorri= -0.00332637 ecorrs= -0.09898217 ecorrp= -0.60596450 ecorr= -0.76834122 Reference coefficients greater than 0.0500000 ============================================= 2222222202222020 0.9563981 2222222222222000 -0.1649669 2222222/\22220/\ 0.1372273 2222222//22220\\ 0.1304268 2222222022222020 -0.0824575 2222222202222002 -0.0786765 2222222002222022 -0.0757993 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 0.00173918 -0.00332637 0.76112425 Singles 0.04162046 -0.09898216 -0.21475356 Pairs 0.15686762 -0.60596450 -1.31471192 Total 1.20022726 -0.70827304 -0.76834122 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.90393407 Nuclear energy 156.89001588 Kinetic energy 193.36873402 One electron energy -570.14143037 Two electron energy 219.57913920 Virial quotient -1.00156975 Correlation energy -0.76834122 !RSPT2 STATE 1.1 Energy -193.672275288714 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.16412879 Dipole moment /Debye 0.00000000 0.00000000 -0.41714646 !RSPT expec <1.1|H|1.1> -193.566221802658 Correlation energy -0.79489577 !RSPT3 STATE 1.1 Energy -193.698829838594 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2924.07 500 700 610 900 950 970 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 * 94.31 40.02 10.95 43.22 0.01 REAL TIME * 107.15 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: 2 Triplet Number of electrons: 36 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 8 conf 12 CSFs N elec internal: 2785 conf 8273 CSFs N-1 el internal: 2230 conf 12601 CSFs N-2 el internal: 740 conf 7602 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: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 1 4 0 ) Number of active orbitals: 5 ( 0 2 1 2 ) Number of external orbitals: 347 ( 118 70 103 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 -192.68170346 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.58D-06 Number of N-2 electron functions: 249 Number of N-1 electron functions: 12601 Number of internal configurations: 2280 Number of singly external configurations: 986976 Number of doubly external configurations: 3782459 Total number of contracted configurations: 4771715 Total number of uncontracted configurations: 119730310 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.60D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 156.89001588 Core energy: -237.17411749 Zeroth-order valence energy: -20.37500669 Zeroth-order total energy: -100.65910830 First-order energy: -92.02259516 Diagonal Coupling coefficients finished. Storage: 1167883 words, CPU-Time: 0.02 seconds. Energy denominators for pairs finished in 0 passes. Storage: 464005 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 1.05238156 -0.01571447 -192.69741793 -0.01571447 -0.67619010 0.52D-01 0.14D+00 0.43 2 1 1 1.19752799 -0.75221261 -193.43391607 -0.73649814 -0.00108692 0.20D-03 0.20D-03 1.74 3 1 1 1.20413727 -0.75516379 -193.43686724 -0.00295118 -0.00035982 0.20D-05 0.94D-06 3.06 4 1 1 1.20451745 -0.75528372 -193.43698718 -0.00011994 -0.00001722 0.28D-07 0.17D-07 4.39 5 1 1 1.20453953 -0.75529043 -193.43699389 -0.00000671 -0.00000303 0.89D-09 0.28D-09 5.71 6 1 1 1.20454181 -0.75529110 -193.43699456 -0.00000067 -0.00000027 0.20D-10 0.12D-10 7.03 7 1 1 1.20454208 -0.75529118 -193.43699464 -0.00000008 -0.00000004 0.85D-12 0.28D-12 8.36 Energies without level shift correction: 7 1 1 1.20454208 -0.69392856 -193.37563201 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00611432 0.00332111 Space S -0.11601711 0.05286474 Space P -0.57179712 0.14835623 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.0% S 6.3% 5.4% P 0.5% 73.1% 7.7% Initialization: 1.9% Other: 3.1% Total CPU: 8.4 seconds ===================================== gnormi= 1.00332111 gnorms= 0.05286474 gnormp= 0.14835623 gnorm= 1.20454208 ecorri= -0.00611432 ecorrs= -0.11601711 ecorrp= -0.57179712 ecorr= -0.75529118 Reference coefficients greater than 0.0500000 ============================================= 2222222202222//0 0.9755171 2222222//2222/\0 -0.1168401 2222222022222//0 -0.1036750 2222222/\2222/0/ 0.0747991 2222222002222//2 -0.0713684 2222222//2222/0\ -0.0685717 2222222202222/0/ 0.0626239 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00332111 -0.00611432 0.74198114 Singles 0.05286474 -0.11601711 -0.25255251 Pairs 0.14835623 -0.57179709 -1.24471981 Total 1.20454208 -0.69392852 -0.75529118 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.68170346 Nuclear energy 156.89001588 Kinetic energy 192.89313100 One electron energy -564.72726667 Two electron energy 214.40025615 Virial quotient -1.00281951 Correlation energy -0.75529118 !RSPT2 STATE 1.2 Energy -193.436994636738 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.07328276 Dipole moment /Debye 0.00000000 0.00000000 0.18625401 !RSPT expec <1.2|H|1.2> -193.331726919209 Correlation energy -0.78298063 !RSPT3 STATE 1.2 Energy -193.464684082397 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2924.07 500 700 610 900 950 970 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 * 131.52 37.21 40.02 10.95 43.22 0.01 REAL TIME * 145.68 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: 6 Maximum number of spin couplings: 42 Reference space: 17 conf 18 CSFs N elec internal: 3576 conf 6650 CSFs N-1 el internal: 3363 conf 9104 CSFs N-2 el internal: 1423 conf 4612 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: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 1 4 0 ) Number of active orbitals: 5 ( 0 2 1 2 ) Number of external orbitals: 347 ( 118 70 103 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 -192.90393407 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.60D-04 Number of N-2 electron functions: 253 Number of N-1 electron functions: 9104 Number of internal configurations: 1771 Number of singly external configurations: 749569 Number of doubly external configurations: 3852383 Total number of contracted configurations: 4603723 Total number of uncontracted configurations: 72692920 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.54D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 156.89001588 Core energy: -237.17411749 Zeroth-order valence energy: -9.92668008 Zeroth-order total energy: -90.21078169 First-order energy: -102.69315238 Diagonal Coupling coefficients finished. Storage: 1251178 words, CPU-Time: 0.02 seconds. Energy denominators for pairs finished in 0 passes. Storage: 388004 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 1.04193824 -0.01258147 -192.91651554 -0.01258147 -0.72071971 0.42D-01 0.17D+00 0.40 2 1 1 1.20565004 -0.76433073 -193.66826480 -0.75174926 0.00316681 0.39D-03 0.46D-03 1.51 3 1 1 1.19568937 -0.76315079 -193.66708486 0.00117994 -0.00083792 0.59D-05 0.44D-05 2.62 4 1 1 1.19636263 -0.76337159 -193.66730566 -0.00022080 0.00007370 0.99D-07 0.72D-07 3.73 5 1 1 1.19631328 -0.76335707 -193.66729114 0.00001452 -0.00001061 0.19D-08 0.13D-08 4.83 6 1 1 1.19631953 -0.76335894 -193.66729301 -0.00000187 0.00000119 0.39D-10 0.28D-10 5.94 7 1 1 1.19631885 -0.76335873 -193.66729280 0.00000021 -0.00000017 0.94D-12 0.61D-12 7.04 8 1 1 1.19631895 -0.76335876 -193.66729283 -0.00000003 0.00000002 0.23D-13 0.16D-13 8.13 Energies without level shift correction: 8 1 1 1.19631895 -0.70446308 -193.60839715 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00320613 0.00159016 Space S -0.09608305 0.03844837 Space P -0.60517390 0.15628042 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.6% S 7.0% 3.4% P 0.4% 72.4% 9.3% Initialization: 2.2% Other: 3.6% Total CPU: 8.1 seconds ===================================== gnormi= 1.00159016 gnorms= 0.03844837 gnormp= 0.15628042 gnorm= 1.19631895 ecorri= -0.00320613 ecorrs= -0.09608305 ecorrp= -0.60517390 ecorr= -0.76335876 Reference coefficients greater than 0.0500000 ============================================= 2222222202222020 0.9563981 2222222222222000 -0.1649669 2222222/\22220/\ 0.1372273 2222222//22220\\ 0.1304268 2222222022222020 -0.0824575 2222222202222002 -0.0786765 2222222002222022 -0.0757993 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 0.00159016 -0.00320613 0.75641041 Singles 0.03844837 -0.09608305 -0.20823189 Pairs 0.15628042 -0.60517390 -1.31153728 Total 1.19631895 -0.70446308 -0.76335876 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.90393407 Nuclear energy 156.89001588 Kinetic energy 193.41260541 One electron energy -570.28169103 Two electron energy 219.72438233 Virial quotient -1.00131681 Correlation energy -0.76335876 !RSPT2 STATE 1.1 Energy -193.667292830777 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.17209191 Dipole moment /Debye 0.00000000 0.00000000 -0.43738535 !RSPT expec <1.1|H|1.1> -193.567987120759 Correlation energy -0.79441924 !RSPT3 STATE 1.1 Energy -193.698353308682 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2924.07 500 700 610 900 950 970 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 * 165.26 33.74 37.21 40.02 10.95 43.22 0.01 REAL TIME * 180.77 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: 2 Triplet Number of electrons: 36 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 8 conf 12 CSFs N elec internal: 2785 conf 8273 CSFs N-1 el internal: 2230 conf 12601 CSFs N-2 el internal: 740 conf 7602 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: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 1 4 0 ) Number of active orbitals: 5 ( 0 2 1 2 ) Number of external orbitals: 347 ( 118 70 103 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 -192.68170346 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.58D-06 Number of N-2 electron functions: 249 Number of N-1 electron functions: 12601 Number of internal configurations: 2280 Number of singly external configurations: 986976 Number of doubly external configurations: 3782459 Total number of contracted configurations: 4771715 Total number of uncontracted configurations: 119730310 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.60D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 156.89001588 Core energy: -237.17411749 Zeroth-order valence energy: -14.15848971 Zeroth-order total energy: -94.44259132 First-order energy: -98.23911214 Diagonal Coupling coefficients finished. Storage: 1167883 words, CPU-Time: 0.02 seconds. Energy denominators for pairs finished in 0 passes. Storage: 464005 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 1.04548948 -0.01364684 -192.69535030 -0.01364684 -0.66849903 0.45D-01 0.14D+00 0.43 2 1 1 1.18868942 -0.74167718 -193.42338064 -0.72803034 -0.00109107 0.14D-03 0.18D-03 1.76 3 1 1 1.19519402 -0.74452006 -193.42622351 -0.00284288 -0.00031614 0.11D-05 0.75D-06 3.08 4 1 1 1.19554580 -0.74463026 -193.42633372 -0.00011021 -0.00001565 0.13D-07 0.81D-08 4.41 5 1 1 1.19556425 -0.74463586 -193.42633931 -0.00000559 -0.00000235 0.22D-09 0.11D-09 5.72 6 1 1 1.19556591 -0.74463634 -193.42633980 -0.00000048 -0.00000020 0.37D-11 0.21D-11 7.05 7 1 1 1.19556606 -0.74463638 -193.42633984 -0.00000004 -0.00000003 0.87D-13 0.40D-13 8.38 Energies without level shift correction: 7 1 1 1.19556606 -0.68596656 -193.36767002 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00577682 0.00286693 Space S -0.11048882 0.04611385 Space P -0.56970092 0.14658528 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.0% S 6.4% 5.7% P 0.4% 72.9% 7.4% Initialization: 2.0% Other: 3.1% Total CPU: 8.4 seconds ===================================== gnormi= 1.00286693 gnorms= 0.04611385 gnormp= 0.14658528 gnorm= 1.19556606 ecorri= -0.00577682 ecorrs= -0.11048882 ecorrp= -0.56970092 ecorr= -0.74463638 Reference coefficients greater than 0.0500000 ============================================= 2222222202222//0 0.9755171 2222222//2222/\0 -0.1168401 2222222022222//0 -0.1036750 2222222/\2222/0/ 0.0747991 2222222002222//2 -0.0713684 2222222//2222/0\ -0.0685717 2222222202222/0/ 0.0626239 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00286693 -0.00577682 0.73209454 Singles 0.04611385 -0.11048882 -0.23987757 Pairs 0.14658528 -0.56970089 -1.23685336 Total 1.19556606 -0.68596653 -0.74463638 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.68170346 Nuclear energy 156.89001588 Kinetic energy 192.84622463 One electron energy -564.60688393 Two electron energy 214.29052821 Virial quotient -1.00300818 Correlation energy -0.74463638 !RSPT2 STATE 1.2 Energy -193.426339839317 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.07205987 Dipole moment /Debye 0.00000000 0.00000000 0.18314592 !RSPT expec <1.2|H|1.2> -193.334317253624 Correlation energy -0.78024291 !RSPT3 STATE 1.2 Energy -193.461946371274 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2924.07 500 700 610 900 950 970 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 * 202.45 37.19 33.74 37.21 40.02 10.95 43.22 0.01 REAL TIME * 219.30 SEC DISK USED * 9.62 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -193.461946371274 RS3 RS3 RS3 RS3 MULTI -193.46194637 -193.69835331 -193.46468408 -193.69882984 -192.68170346 ********************************************************************************************************************************** Molpro calculation terminated