Working directory : /state/partition2/1196482/molpro.hZ4YzCecb0/ Global scratch directory : /state/partition2/1196482/molpro.hZ4YzCecb0/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1196482/molpro.hZ4YzCecb0/ id : irsamc Nodes nprocs compute-14-5.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.01 sec ***,pyrimidine, CASPT3(10,8)/aug-cc-pVTZ 1A1,1B1 calculation memory,2000,m file,2,pyrim_sa2cas8_avtz_b1.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 2.41518350 C 0.00000000 -0.00000000 -2.60410885 C 0.00000000 2.23272561 -1.22869402 C 0.00000000 -2.23272561 -1.22869402 N 0.00000000 2.26214196 1.29619742 N 0.00000000 -2.26214196 1.29619742 H 0.00000000 0.00000000 4.45780256 H 0.00000000 0.00000000 -4.64120942 H 0.00000000 4.05149341 -2.16351748 H 0.00000000 -4.05149341 -2.16351748} BASIS=AVTZ INT {MULTI occ,11,4,7,2 closed,10,0,6,0 wf,42,1,0 wf,42,2,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,2,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,2,0} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.08 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * pyrimidine, CASPT3(10,8)/aug-cc-pVTZ 1A1,1B1 calculation 64 bit serial version DATE: 26-Jan-22 TIME: 16:03:16 ********************************************************************************************************************************** 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 pyrim_sa2cas8_avtz_b1.wfu assigned. Implementation=df Size= 20.42 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _EV = 0.03674932 _ENULL = 0.00000000 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _AMU2AU = 1822.88839000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _JOULE = 0.00000000 _HERTZ = 0.00000000 _HZ = 0.00000000 _PLANCK = 0.00000000 _TOA = 0.52917721 _TOANG = 0.52917721 _TOCM = 0.21947463D+06 CM-1 _TODEBYE = 2.54158000 _TOE = 0.00000000 _TOEV = 27.21138505 _TOHERTZ = 0.65796839D+16 HZ _TOHZ = 0.65796839D+16 HZ _TOK = 0.31577504D+06 K _TOKCAL = 627.50960000 _TOKELVIN = 0.31577504D+06 K _TOKJ = 2625.50000000 _TOKJOULE = 2625.50000000 _TOKG = 0.00000000 _ANG = 1.88972612 _ANGSTROM = 1.88972612 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 42.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = -0.93749455 -0.21032927 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.90358670 _HOMO = 2.20000000 _EHOMO = -0.37562401 _LUMO = 2.40000000 _ELUMO = 0.10404063 _ENERGY(1:2) = -262.85614357 -262.67806511 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 209.25154022 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 22-Nov-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PYRIMIDINE/molpro.xml _PGROUP = C2v _TIME = 09:39:23 _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) = 6.79589683 6.79589683 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -2.24155828 -2.24155828 _TRDMX = 0.33458079 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.42 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.11 0.02 REAL TIME * 0.18 SEC DISK USED * 31.91 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 2.415183500 2 C 6.00 0.000000000 0.000000000 -2.604108850 3 C 6.00 0.000000000 2.232725610 -1.228694020 4 C 6.00 0.000000000 -2.232725610 -1.228694020 5 N 7.00 0.000000000 2.262141960 1.296197420 6 N 7.00 0.000000000 -2.262141960 1.296197420 7 H 1.00 0.000000000 0.000000000 4.457802560 8 H 1.00 0.000000000 0.000000000 -4.641209420 9 H 1.00 0.000000000 4.051493410 -2.163517480 10 H 1.00 0.000000000 -4.051493410 -2.163517480 Bond lengths in Bohr (Angstrom) 1-5 2.523770214 1-6 2.523770214 1-7 2.042619060 2-3 2.622370989 2-4 2.622370989 ( 1.335521683) ( 1.335521683) ( 1.080907457) ( 1.387698966) ( 1.387698966) 2- 8 2.037100570 3- 5 2.525062792 3- 9 2.044947728 4- 6 2.525062792 4-10 2.044947728 ( 1.077987198) ( 1.336205686) ( 1.082139735) ( 1.336205686) ( 1.082139735) Bond angles 1-5-3 115.65216156 1-6-4 115.65216156 2-3-5 122.30160494 2-3-9 121.16330557 2- 4- 6 122.30160494 2- 4-10 121.16330557 3- 2- 4 116.73178332 3- 2- 8 121.63410834 4-2-8 121.63410834 5-1-6 127.36068368 5-1-7 116.31965816 5-3-9 116.53508949 6- 1- 7 116.31965816 6- 4-10 116.53508949 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 510 NUMBER OF SYMMETRY AOS: 448 NUMBER OF CONTRACTIONS: 368 ( 136A1 + 71B1 + 108B2 + 53A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 28 ( 13A1 + 4B1 + 9B2 + 2A2 ) NUCLEAR REPULSION ENERGY 209.25154022 Eigenvalues of metric 1 0.470E-05 0.746E-05 0.133E-04 0.202E-04 0.338E-04 0.402E-04 0.646E-04 0.953E-04 2 0.416E-03 0.162E-02 0.212E-02 0.307E-02 0.391E-02 0.409E-02 0.593E-02 0.672E-02 3 0.898E-05 0.152E-04 0.260E-04 0.404E-04 0.103E-03 0.140E-03 0.198E-03 0.273E-03 4 0.133E-02 0.220E-02 0.263E-02 0.349E-02 0.458E-02 0.849E-02 0.116E-01 0.136E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 3212.837 MB (compressed) written to integral file ( 58.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 588135259. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31999968 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 685342345. AND WROTE 574899153. INTEGRALS IN 1655 RECORDS. CPU TIME: 11.62 SEC, REAL TIME: 15.62 SEC SORT2 READ 574899153. AND WROTE 588135259. INTEGRALS IN 12256 RECORDS. CPU TIME: 6.79 SEC, REAL TIME: 8.87 SEC FILE SIZES: FILE 1: 3246.0 MBYTE, FILE 4: 6941.6 MBYTE, TOTAL: 10187.6 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2776.37 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 49.24 49.13 0.02 REAL TIME * 58.17 SEC DISK USED * 9.51 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 ( 10 0 6 0 ) Number of active orbitals: 8 ( 1 4 1 2 ) Number of external orbitals: 344 ( 125 67 101 51 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 326 (806 determinants, 3136 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=2 Number of states: 1 Number of CSFs: 280 (780 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: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 2468 ( 16 closed/active, 1856 closed/virtual, 0 active/active, 596 active/virtual ) Total number of variables: 4054 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 15 42 0 -262.76710434 -262.76710434 -0.00000000 0.00002576 0.00000000 0.00000001 0.86E-08 7.14 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.38E-08) Final energy: -262.76710434 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99915 2.1 2.00000 0.00000 1 1 s 1.00088 3.1 2.00000 0.00000 3 1 s 1.00006 4.1 2.00000 0.00000 2 1 s 0.99959 5.1 2.00000 0.00000 1 2 s 0.42983 2 4 s -0.30321 3 2 s 0.37275 5 2 s 0.67317 8 3 s 0.31069 9 3 s -0.31052 6.1 2.00000 0.00000 1 2 s -0.38621 2 2 s 0.59863 3 2 s 0.52797 7.1 2.00000 0.00000 1 2 s 0.46039 2 2 s 0.45021 3 1 pz -0.36006 5 1 pz 0.40690 7 1 s 0.30127 8 1 s 0.25346 8 3 s -0.27918 8.1 2.00000 0.00000 1 1 pz 0.32732 3 2 s 0.27071 3 1 py 0.50706 7 1 s 0.40326 9 1 s 0.62511 9.1 2.00000 0.00000 1 1 pz 0.30327 2 1 pz 0.60190 7 1 s 0.35577 8 1 s -0.67577 10.1 2.00000 0.00000 1 1 pz 0.47826 3 1 pz 0.46153 5 1 pz -0.42126 7 1 s 0.51544 7 3 s -0.35830 8 1 s 0.30480 9 1 s -0.44241 9 3 s 0.27847 11.1 1.00000 0.00000 1 2 s -0.27529 5 2 s 0.47180 5 1 pz 0.42922 5 1 py 0.59993 1.2 1.00000 0.00000 1 1 px 0.38984 3 1 px 0.39155 5 1 px 0.54694 2.2 1.00000 0.00000 1 1 px -0.41561 2 1 px 0.54332 3 1 px 0.43564 5 1 px -0.31272 3.2 1.00000 0.00000 1 1 px 0.75459 2 1 px 0.49483 3 1 px -0.34233 5 1 px -0.66250 4.2 1.00000 0.00000 1 1 px -0.33136 2 1 px 0.69503 3 1 px -0.83082 5 1 px 0.68109 1.3 2.00000 0.00000 5 1 s 0.99880 2.3 2.00000 0.00000 3 1 s 1.00050 3.3 2.00000 0.00000 1 1 py 0.26178 3 2 s 0.44466 5 2 s 0.78646 4.3 2.00000 0.00000 1 1 py -0.35025 2 1 py 0.30036 3 2 s 0.67145 5 2 s -0.32367 5 1 pz -0.31499 9 1 s 0.39086 5.3 2.00000 0.00000 1 1 py -0.37767 2 1 py -0.40792 3 1 pz 0.57158 5 1 py 0.26182 5 1 pz -0.51467 6.3 2.00000 0.00000 2 1 py -0.42102 3 4 s 0.28128 3 1 py 0.70138 9 1 s 0.68565 9 3 s -0.33521 7.3 1.00000 0.00000 1 1 py -0.30144 5 2 s 0.26230 5 1 py 0.80068 5 1 pz 0.31878 1.4 1.00000 0.00000 3 1 px 0.49609 5 1 px 0.72000 2.4 1.00000 0.00000 3 1 px 0.80819 5 1 px -0.61475 CI Coefficients of symmetry 1 ============================= 2 2200 2 20 0.92904204 2 2200 2 02 -0.14027218 2 2020 2 20 -0.11647187 2 2200 2 ab 0.10193642 2 2200 2 ba -0.10193642 2 2bb0 2 aa 0.09422240 2 2aa0 2 bb 0.09422240 2 2ba0 2 ba -0.07463767 2 2ab0 2 ab -0.07463767 2 a20a 2 bb 0.06107462 2 b20b 2 aa 0.06107462 Energy: -262.85614357 CI Coefficients of symmetry 2 ============================= 2 2200 b 2a -0.63643212 2 2200 a 2b 0.63643212 2 2200 b a2 -0.12408086 2 2200 a b2 0.12408086 b 22b0 2 aa -0.10879051 a 22a0 2 bb -0.10879051 a 22b0 2 ab 0.07946362 b 22a0 2 ba 0.07946362 2 2a0a b 2b 0.07154125 2 2b0b a 2a 0.07154125 2 2020 b 2a 0.07120629 2 2020 a 2b -0.07120629 a 22b0 2 20 0.06644700 b 22a0 2 20 -0.06644700 b 220a 2 20 0.06013810 a 220b 2 20 -0.06013810 Energy: -262.67806511 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.856143574381 Nuclear energy 209.25154022 Kinetic energy 262.62518942 One electron energy -769.69098391 Two electron energy 297.58330012 Virial ratio 2.00087941 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.93749455 Dipole moment /Debye 0.00000000 0.00000000 -2.38271739 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -262.678065111577 Nuclear energy 209.25154022 Kinetic energy 262.67849050 One electron energy -769.51821064 Two electron energy 297.58860531 Virial ratio 1.99999838 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.21032927 Dipole moment /Debye 0.00000000 0.00000000 -0.53456867 State-averaged charge density matrix saved on record 2141.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMZ|1.1> -0.937494545907 au = -2.382717387987 Debye !MCSCF expec <1.2|DMZ|1.2> -0.210329272433 au = -0.534568672230 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMX|1.2> 0.334580786298 au = 0.850363834839 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.58858 5 1 s 0.99915 2.1 2.00000 -11.30959 1 1 s 1.00088 3.1 2.00000 -11.26408 3 1 s 1.00006 4.1 2.00000 -11.24346 2 1 s 0.99959 5.1 2.00000 -1.31442 1 2 s 0.42983 2 4 s -0.30321 3 2 s 0.37275 5 2 s 0.67317 8 3 s 0.31069 9 3 s -0.31052 6.1 2.00000 -1.06615 1 2 s -0.38621 2 2 s 0.59863 3 2 s 0.52797 7.1 2.00000 -0.88563 1 2 s 0.46039 2 2 s 0.45021 3 1 pz -0.36006 5 1 pz 0.40690 7 1 s 0.30127 8 1 s 0.25346 8 3 s -0.27918 8.1 2.00000 -0.71319 1 1 pz 0.32732 3 2 s 0.27071 3 1 py 0.50706 7 1 s 0.40326 9 1 s 0.62511 9.1 2.00000 -0.64214 1 1 pz 0.30327 2 1 pz 0.60190 7 1 s 0.35577 8 1 s -0.67577 10.1 2.00000 -0.55603 1 1 pz 0.47826 3 1 pz 0.46153 5 1 pz -0.42126 7 1 s 0.51544 7 3 s -0.35830 8 1 s 0.30480 9 1 s -0.44241 9 3 s 0.27847 11.1 1.95756 -0.50246 1 2 s -0.27529 5 2 s 0.47180 5 1 pz 0.42922 5 1 py 0.59993 1.2 1.96030 -0.57603 1 1 px 0.38735 3 1 px 0.38237 5 1 px 0.56792 2.2 1.90855 -0.37133 1 1 px -0.39743 2 1 px 0.55442 3 1 px 0.44247 5 1 px -0.30494 3.2 0.11225 0.14358 1 1 px 0.70175 2 1 px 0.59767 3 1 px -0.46966 5 1 px -0.53331 4.2 0.06146 0.36259 1 1 px -0.45107 2 1 px 0.60639 3 1 px -0.76680 5 1 px 0.77445 1.3 2.00000 -15.58859 5 1 s 0.99880 2.3 2.00000 -11.26405 3 1 s 1.00050 3.3 2.00000 -1.19702 1 1 py 0.26178 3 2 s 0.44466 5 2 s 0.78646 4.3 2.00000 -0.88732 1 1 py -0.35025 2 1 py 0.30036 3 2 s 0.67145 5 2 s -0.32367 5 1 pz -0.31499 9 1 s 0.39086 5.3 2.00000 -0.69561 1 1 py -0.37767 2 1 py -0.40792 3 1 pz 0.57158 5 1 py 0.26182 5 1 pz -0.51467 6.3 2.00000 -0.57301 2 1 py -0.42102 3 4 s 0.28128 3 1 py 0.70138 9 1 s 0.68565 9 3 s -0.33521 7.3 1.53979 -0.35594 1 1 py -0.30144 5 2 s 0.26230 5 1 py 0.80068 5 1 pz 0.31878 1.4 1.88607 -0.42214 3 1 px 0.48846 5 1 px 0.72576 2.4 0.57401 0.02875 3 1 px 0.81282 5 1 px -0.60794 Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 2 2200 2 20 0.92653837 2 2200 2 02 -0.13803716 2 2020 2 20 -0.12589276 2 2200 2 ab 0.11144336 2 2200 2 ba -0.11144336 2 2bb0 2 aa 0.09622539 2 2aa0 2 bb 0.09622539 2 2ba0 2 ba -0.07756348 2 2ab0 2 ab -0.07756348 2 a20a 2 bb 0.06508494 2 b20b 2 aa 0.06508494 2 baab 2 20 -0.05419543 2 abba 2 20 -0.05419543 Energy: -262.85614357 CI Coefficients of symmetry 2 ============================= 2 2200 b 2a -0.63714281 2 2200 a 2b 0.63714281 2 2200 b a2 -0.11799258 2 2200 a b2 0.11799258 b 22b0 2 aa -0.10019901 a 22a0 2 bb -0.10019901 2 2020 a 2b -0.07754874 2 2020 b 2a 0.07754874 a 22b0 2 ab 0.07444982 b 22a0 2 ba 0.07444982 b 220a 2 20 0.07017540 a 220b 2 20 -0.07017540 b 220b 2 aa 0.06522383 a 220a 2 bb 0.06522383 2 2a0a b 2b 0.06355940 2 2b0b a 2a 0.06355940 2 2aa0 b 2b 0.06136284 2 2bb0 a 2a 0.06136284 a 22b0 2 20 0.05592378 b 22a0 2 20 -0.05592378 Energy: -262.67806511 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 62.02 12.78 49.13 0.02 REAL TIME * 72.05 SEC DISK USED * 9.51 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 230 conf 326 CSFs N elec internal: 20454 conf 46746 CSFs N-1 el internal: 35696 conf 148792 CSFs N-2 el internal: 22477 conf 144551 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 4 1 2 ) Number of external orbitals: 344 ( 125 67 101 51 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 4.87 sec, npass= 1 Memory used: 6.38 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.85614357 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 148792 Number of internal configurations: 12105 Number of singly external configurations: 12677540 Number of doubly external configurations: 4851392 Total number of contracted configurations: 17541037 Total number of uncontracted configurations: 2267946431 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.55D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06104308 Zeroth-order valence energy: -21.55631829 Zeroth-order total energy: -134.36582116 First-order energy: -128.49032242 Diagonal Coupling coefficients finished. Storage: 9563434 words, CPU-Time: 0.38 seconds. Energy denominators for pairs finished in 0 passes. Storage: 740643 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 1.06655603 -0.01996681 -262.87611038 -0.01996681 -0.87567722 0.67D-01 0.17D+00 10.31 2 1 1 1.23592888 -0.94703833 -263.80318191 -0.92707152 0.00099265 0.18D-03 0.17D-03 35.77 3 1 1 1.23559697 -0.94780995 -263.80395352 -0.00077161 -0.00069307 0.26D-05 0.40D-06 60.08 4 1 1 1.23568205 -0.94784142 -263.80398499 -0.00003147 0.00000882 0.24D-07 0.93D-08 84.79 5 1 1 1.23568267 -0.94784167 -263.80398524 -0.00000025 -0.00000500 0.46D-09 0.68D-10 109.37 6 1 1 1.23568319 -0.94784182 -263.80398539 -0.00000015 0.00000010 0.85D-11 0.16D-11 133.92 Energies without level shift correction: 6 1 1 1.23568319 -0.87713686 -263.73328044 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00416352 0.00187164 Space S -0.16577993 0.06575504 Space P -0.70719341 0.16805651 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.3% S 5.7% 4.7% P 0.2% 80.8% 0.7% Initialization: 5.6% Other: 1.0% Total CPU: 133.9 seconds ===================================== gnormi= 1.00187164 gnorms= 0.06575504 gnormp= 0.16805651 gnorm= 1.23568319 ecorri= -0.00416352 ecorrs= -0.16577993 ecorrp= -0.70719341 ecorr= -0.94784182 Reference coefficients greater than 0.0500000 ============================================= 222222222002222220 0.9265383 22222222//022222\\ 0.1666669 2222222220022222/\ 0.1576045 222222222002222202 -0.1380369 222222220202222220 -0.1258938 2222222/20/22222\\ 0.1127307 2222222/\/\2222220 0.0911920 22222222/\022222/\ -0.0589018 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 0.00187164 -0.00416352 0.93884348 Singles 0.06575504 -0.16577989 -0.35828646 Pairs 0.16805651 -0.70719339 -1.52839883 Total 1.23568319 -0.87713680 -0.94784182 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85614357 Nuclear energy 209.25154022 Kinetic energy 263.15543851 One electron energy -769.23293239 Two electron energy 296.17740678 Virial quotient -1.00246450 Correlation energy -0.94784182 !RSPT2 STATE 1.1 Energy -263.803985392623 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.88369518 Dipole moment /Debye 0.00000000 0.00000000 -2.24598201 !RSPT expec <1.1|H|1.1> -263.636980608600 Correlation energy -0.96486716 !RSPT3 STATE 1.1 Energy -263.821010738482 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 530.75 468.73 12.78 49.13 0.02 REAL TIME * 548.14 SEC DISK USED * 9.51 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 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 176 conf 280 CSFs N elec internal: 20399 conf 46691 CSFs N-1 el internal: 33431 conf 144102 CSFs N-2 el internal: 18023 conf 141652 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 4 1 2 ) Number of external orbitals: 344 ( 125 67 101 51 ) 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: 11 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.67806511 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.65D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 144102 Number of internal configurations: 11372 Number of singly external configurations: 12181174 Number of doubly external configurations: 4851392 Total number of contracted configurations: 17043938 Total number of uncontracted configurations: 2223109962 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.54D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06104308 Zeroth-order valence energy: -20.93706690 Zeroth-order total energy: -133.74656976 First-order energy: -128.93149535 Diagonal Coupling coefficients finished. Storage: 9163713 words, CPU-Time: 0.27 seconds. Energy denominators for pairs finished in 0 passes. Storage: 723851 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 1.08401859 -0.02520558 -262.70327069 -0.02520558 -0.89689169 0.84D-01 0.17D+00 3.15 2 1 1 1.25657149 -0.97556982 -263.65363493 -0.95036425 0.00094669 0.27D-03 0.17D-03 26.96 3 1 1 1.25629971 -0.97644427 -263.65450938 -0.00087445 -0.00075072 0.42D-05 0.44D-06 48.88 4 1 1 1.25639772 -0.97648071 -263.65454582 -0.00003644 0.00000664 0.68D-07 0.12D-07 70.17 5 1 1 1.25640202 -0.97648210 -263.65454721 -0.00000138 -0.00000607 0.23D-08 0.13D-09 92.93 6 1 1 1.25640254 -0.97648224 -263.65454736 -0.00000015 0.00000008 0.89D-10 0.48D-11 114.73 7 1 1 1.25640267 -0.97648228 -263.65454739 -0.00000004 -0.00000008 0.39D-11 0.16D-12 137.00 Energies without level shift correction: 7 1 1 1.25640267 -0.89956148 -263.57762659 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00507494 0.00336666 Space S -0.18975490 0.08336448 Space P -0.70473164 0.16967153 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.1% S 6.3% 5.1% P 0.1% 85.0% 0.8% Initialization: 0.5% Other: 1.0% Total CPU: 137.0 seconds ===================================== gnormi= 1.00336666 gnorms= 0.08336448 gnormp= 0.16967153 gnorm= 1.25640267 ecorri= -0.00507494 ecorrs= -0.18975490 ecorrp= -0.70473164 ecorr= -0.97648228 Reference coefficients greater than 0.0500000 ============================================= 222222222002222/2\ 0.9010559 222222/22/022222\\ -0.1735493 222222222002222/\2 0.1668666 222222/220/22222\\ 0.1129704 22222222/0/2222\2\ 0.1100880 222222220202222/2\ -0.1096709 22222222//02222\2\ 0.1062844 222222/220\2222220 -0.0992430 2222222/\/\2222/2\ 0.0929115 222222/22\02222220 0.0790897 222222/2\002222222 -0.0677299 2222222/2/02222\2\ 0.0619302 22222222//02222\\2 0.0595508 222222222/\2222/\0 0.0533881 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 0.00336666 -0.00507494 0.96546449 Singles 0.08336448 -0.18975490 -0.41196139 Pairs 0.16967153 -0.70473164 -1.52998539 Total 1.25640267 -0.89956148 -0.97648228 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.67806511 Nuclear energy 209.25154022 Kinetic energy 263.27554050 One electron energy -769.03355499 Two electron energy 296.12746738 Virial quotient -1.00143958 Correlation energy -0.97648228 !RSPT2 STATE 1.2 Energy -263.654547393908 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.25031280 Dipole moment /Debye 0.00000000 0.00000000 -0.63619002 !RSPT expec <1.2|H|1.2> -263.454562716949 Correlation energy -0.97559367 !RSPT3 STATE 1.2 Energy -263.653658779864 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 996.45 465.70 468.73 12.78 49.13 0.02 REAL TIME * 1019.52 SEC DISK USED * 9.51 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 230 conf 326 CSFs N elec internal: 20454 conf 46746 CSFs N-1 el internal: 35696 conf 148792 CSFs N-2 el internal: 22477 conf 144551 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 4 1 2 ) Number of external orbitals: 344 ( 125 67 101 51 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.85614357 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 148792 Number of internal configurations: 12105 Number of singly external configurations: 12677540 Number of doubly external configurations: 4851392 Total number of contracted configurations: 17541037 Total number of uncontracted configurations: 2267946431 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.55D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06104308 Zeroth-order valence energy: -14.18242060 Zeroth-order total energy: -126.99192346 First-order energy: -135.86422011 Diagonal Coupling coefficients finished. Storage: 9563434 words, CPU-Time: 0.30 seconds. Energy denominators for pairs finished in 0 passes. Storage: 740643 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 1.06226784 -0.01868035 -262.87482393 -0.01868035 -0.86995339 0.62D-01 0.17D+00 3.37 2 1 1 1.23093356 -0.94002977 -263.79617335 -0.92134942 0.00081495 0.14D-03 0.16D-03 26.82 3 1 1 1.23059339 -0.94073007 -263.79687365 -0.00070030 -0.00063647 0.19D-05 0.33D-06 49.49 4 1 1 1.23067289 -0.94075892 -263.79690250 -0.00002885 0.00000571 0.14D-07 0.72D-08 72.00 5 1 1 1.23067333 -0.94075910 -263.79690268 -0.00000018 -0.00000422 0.23D-09 0.45D-10 94.30 6 1 1 1.23067375 -0.94075923 -263.79690280 -0.00000012 0.00000005 0.29D-11 0.90D-12 117.55 Energies without level shift correction: 6 1 1 1.23067375 -0.87155710 -263.72770068 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00405555 0.00176356 Space S -0.16166170 0.06176483 Space P -0.70583985 0.16714536 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.4% S 6.5% 5.1% P 0.1% 84.5% 0.8% Initialization: 0.6% Other: 1.0% Total CPU: 117.6 seconds ===================================== gnormi= 1.00176356 gnorms= 0.06176483 gnormp= 0.16714536 gnorm= 1.23067375 ecorri= -0.00405555 ecorrs= -0.16166170 ecorrp= -0.70583985 ecorr= -0.94075923 Reference coefficients greater than 0.0500000 ============================================= 222222222002222220 0.9265383 22222222//022222\\ 0.1666669 2222222220022222/\ 0.1576045 222222222002222202 -0.1380369 222222220202222220 -0.1258938 2222222/20/22222\\ 0.1127307 2222222/\/\2222220 0.0911920 22222222/\022222/\ -0.0589018 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 0.00176356 -0.00405555 0.93200405 Singles 0.06176483 -0.16166168 -0.34899544 Pairs 0.16714536 -0.70583983 -1.52376784 Total 1.23067375 -0.87155705 -0.94075923 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85614357 Nuclear energy 209.25154022 Kinetic energy 263.15999477 One electron energy -769.24391779 Two electron energy 296.19547477 Virial quotient -1.00242023 Correlation energy -0.94075923 !RSPT2 STATE 1.1 Energy -263.796902801306 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.89335571 Dipole moment /Debye 0.00000000 0.00000000 -2.27053501 !RSPT expec <1.1|H|1.1> -263.640002259645 Correlation energy -0.96467429 !RSPT3 STATE 1.1 Energy -263.820817864619 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 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 * 1453.41 456.96 465.70 468.73 12.78 49.13 0.02 REAL TIME * 1481.24 SEC DISK USED * 9.51 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 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 176 conf 280 CSFs N elec internal: 20399 conf 46691 CSFs N-1 el internal: 33431 conf 144102 CSFs N-2 el internal: 18023 conf 141652 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 4 1 2 ) Number of external orbitals: 344 ( 125 67 101 51 ) 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: 11 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.67806511 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.65D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 144102 Number of internal configurations: 11372 Number of singly external configurations: 12181174 Number of doubly external configurations: 4851392 Total number of contracted configurations: 17043938 Total number of uncontracted configurations: 2223109962 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.54D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06104308 Zeroth-order valence energy: -13.81008069 Zeroth-order total energy: -126.61958355 First-order energy: -136.05848156 Diagonal Coupling coefficients finished. Storage: 9163713 words, CPU-Time: 0.27 seconds. Energy denominators for pairs finished in 0 passes. Storage: 723851 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 1.07164309 -0.02149293 -262.69955804 -0.02149293 -0.88106380 0.72D-01 0.17D+00 3.12 2 1 1 1.24064060 -0.95480195 -263.63286706 -0.93330902 0.00076865 0.17D-03 0.14D-03 24.75 3 1 1 1.24020144 -0.95546753 -263.63353264 -0.00066559 -0.00062171 0.20D-05 0.29D-06 47.32 4 1 1 1.24028834 -0.95549831 -263.63356343 -0.00003078 0.00000325 0.14D-07 0.64D-08 69.68 5 1 1 1.24028925 -0.95549863 -263.63356374 -0.00000032 -0.00000399 0.25D-09 0.34D-10 91.45 6 1 1 1.24028971 -0.95549876 -263.63356388 -0.00000013 0.00000001 0.35D-11 0.81D-12 114.85 Energies without level shift correction: 6 1 1 1.24028971 -0.88341185 -263.56147696 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00451946 0.00248500 Space S -0.17892719 0.07122266 Space P -0.69996520 0.16658205 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.3% S 6.4% 5.2% P 0.1% 84.4% 0.8% Initialization: 0.6% Other: 1.2% Total CPU: 114.9 seconds ===================================== gnormi= 1.00248500 gnorms= 0.07122266 gnormp= 0.16658205 gnorm= 1.24028971 ecorri= -0.00451946 ecorrs= -0.17892719 ecorrp= -0.69996520 ecorr= -0.95549876 Reference coefficients greater than 0.0500000 ============================================= 222222222002222/2\ 0.9010559 222222/22/022222\\ -0.1735493 222222222002222/\2 0.1668666 222222/220/22222\\ 0.1129704 22222222/0/2222\2\ 0.1100880 222222220202222/2\ -0.1096709 22222222//02222\2\ 0.1062844 222222/220\2222220 -0.0992430 2222222/\/\2222/2\ 0.0929115 222222/22\02222220 0.0790897 222222/2\002222222 -0.0677299 2222222/2/02222\2\ 0.0619302 22222222//02222\\2 0.0595508 222222222/\2222/\0 0.0533881 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 0.00248500 -0.00451946 0.94572220 Singles 0.07122266 -0.17892716 -0.38705547 Pairs 0.16658205 -0.69996518 -1.51416550 Total 1.24028971 -0.88341180 -0.95549876 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.67806511 Nuclear energy 209.25154022 Kinetic energy 263.26880580 One electron energy -769.06276053 Two electron energy 296.17765643 Virial quotient -1.00138550 Correlation energy -0.95549876 !RSPT2 STATE 1.2 Energy -263.633563876484 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.24610586 Dipole moment /Debye 0.00000000 0.00000000 -0.62549772 !RSPT expec <1.2|H|1.2> -263.463742488928 Correlation energy -0.97446755 !RSPT3 STATE 1.2 Energy -263.652532662493 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 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 * 1894.11 440.70 456.96 465.70 468.73 12.78 49.13 0.02 REAL TIME * 1926.94 SEC DISK USED * 9.51 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.652532662493 RS3 RS3 RS3 RS3 MULTI -263.65253266 -263.82081786 -263.65365878 -263.82101074 -262.67806511 ********************************************************************************************************************************** Molpro calculation terminated