Working directory : /state/partition2/1196527/molpro.yzfSomyohl/ Global scratch directory : /state/partition2/1196527/molpro.yzfSomyohl/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1196527/molpro.yzfSomyohl/ id : irsamc Nodes nprocs compute-12-3.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 ***,pyrimidine, CASPT3(10,8)/aug-cc-pVTZ 1A1,1A2,2A2 calculation memory,2000,m file,2,pyrim_sa3cas8_avtz_a2.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,42,4,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,4,0} {RS3,shift=0.3 wf,42,4,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,4,0} {RS3,shift=0.3,ipea=0.25 wf,42,4,0 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 * pyrimidine, CASPT3(10,8)/aug-cc-pVTZ 1A1,1A2,2A2 calculation 64 bit serial version DATE: 26-Jan-22 TIME: 23:04:22 ********************************************************************************************************************************** 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_sa3cas8_avtz_a2.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(2:3) = 0.00000000 0.00000000 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(1:3) = -0.98515633 -0.48148250 -0.19899863 _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(1:3) = -262.85383950 -262.64776712 -262.60753812 _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(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:3) = 6.61538656 6.61538656 6.61538656 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = -2.24155828 -2.24155828 -2.24155828 _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 -0.00962385 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 * 0.13 0.01 REAL TIME * 0.19 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: 11.55 SEC, REAL TIME: 15.29 SEC SORT2 READ 574899153. AND WROTE 588135259. INTEGRALS IN 12256 RECORDS. CPU TIME: 6.21 SEC, REAL TIME: 8.15 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 * 48.54 48.42 0.01 REAL TIME * 56.83 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=4 Number of states: 2 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: 0.33333 Weight factors for state symmetry 2: 0.33333 0.33333 Number of orbital rotations: 2468 ( 16 closed/active, 1856 closed/virtual, 0 active/active, 596 active/virtual ) Total number of variables: 4834 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 11 42 0 -262.70304825 -262.70304825 -0.00000000 0.00002705 0.00000000 0.00000001 0.15E-06 6.97 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.51E-08) Final energy: -262.70304825 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99916 2.1 2.00000 0.00000 1 1 s 1.00084 3.1 2.00000 0.00000 3 1 s 1.00071 4.1 2.00000 0.00000 2 1 s 1.00022 5.1 2.00000 0.00000 1 2 s 0.42162 2 4 s -0.30323 3 2 s 0.37689 5 2 s 0.67580 8 3 s 0.30841 9 3 s -0.30875 6.1 2.00000 0.00000 1 2 s -0.38579 2 2 s 0.59354 3 2 s 0.52998 7.1 2.00000 0.00000 1 2 s 0.47190 2 2 s 0.43797 3 1 pz -0.34931 5 1 pz 0.37794 7 1 s 0.27990 8 3 s -0.25942 8.1 2.00000 0.00000 1 1 pz 0.34377 3 1 py 0.49387 7 1 s 0.41109 9 1 s 0.58093 9.1 2.00000 0.00000 1 1 pz 0.26975 2 1 pz 0.59104 3 2 s 0.27895 7 1 s 0.33796 8 1 s -0.68985 10.1 2.00000 0.00000 1 1 pz 0.50336 3 1 pz 0.40752 5 1 pz -0.31977 5 1 py 0.32474 7 1 s 0.50720 7 3 s -0.34604 9 1 s -0.49551 9 3 s 0.32116 11.1 1.00000 0.00000 3 1 pz -0.26470 5 2 s 0.43650 5 1 pz 0.53805 5 1 py 0.53151 1.2 1.00000 0.00000 1 1 px 0.31413 2 1 px 0.30803 3 1 px 0.45367 5 1 px 0.51034 2.2 1.00000 0.00000 1 1 px -0.46071 2 1 px 0.50554 3 1 px 0.36973 5 1 px -0.39343 3.2 1.00000 0.00000 1 1 px 0.69621 2 1 px 0.48234 3 1 px -0.34425 5 1 px -0.48885 4.2 1.00000 0.00000 1 1 px -0.43478 2 1 px 0.62219 3 1 px -0.75941 5 1 px 0.72675 1.3 2.00000 0.00000 5 1 s 0.99883 2.3 2.00000 0.00000 3 1 s 1.00052 3.3 2.00000 0.00000 1 1 py 0.25920 3 2 s 0.44763 5 2 s 0.78508 4.3 2.00000 0.00000 1 1 py -0.35582 2 1 py 0.30156 3 2 s 0.66768 5 2 s -0.31741 5 1 pz -0.29900 9 1 s 0.39167 5.3 2.00000 0.00000 1 1 py -0.38514 2 1 py -0.40115 3 1 pz 0.56109 5 1 py 0.30590 5 1 pz -0.49645 6.3 2.00000 0.00000 2 1 py -0.42185 3 4 s 0.27453 3 1 py 0.70612 9 1 s 0.69017 9 3 s -0.34161 7.3 1.00000 0.00000 1 1 py -0.26120 5 2 s 0.27721 5 1 py 0.77992 5 1 pz 0.35848 1.4 1.00000 0.00000 3 1 px 0.49674 5 1 px 0.72298 2.4 1.00000 0.00000 3 1 px 0.81874 5 1 px -0.62725 CI Coefficients of symmetry 1 ============================= 2 2200 2 20 0.92609580 2 2200 2 02 -0.13819331 2 2020 2 20 -0.13594125 2 2200 2 ba -0.10508515 2 2200 2 ab 0.10508515 2 2aa0 2 bb 0.09888087 2 2bb0 2 aa 0.09888087 2 2ab0 2 ab -0.08129387 2 2ba0 2 ba -0.08129387 2 a20a 2 bb 0.06508527 2 b20b 2 aa 0.06508527 2 abba 2 20 -0.05805272 2 baab 2 20 -0.05805272 Energy: -262.85383951 CI Coefficients of symmetry 4 ============================= 2 22a0 b 20 0.60950123 0.17791675 2 22b0 a 20 -0.60950123 -0.17791675 b 2200 2 2a -0.17227260 0.58090828 a 2200 2 2b 0.17227260 -0.58090828 2 22b0 b aa 0.03976662 -0.15895746 2 22a0 a bb 0.03976662 -0.15895746 b 2aa0 2 2b 0.13897723 0.01351964 a 2bb0 2 2a 0.13897723 0.01351964 2 220a b 20 0.00778904 0.11463573 2 220b a 20 -0.00778904 -0.11463573 2 22a0 b ba -0.02877199 0.10963896 2 22b0 a ab -0.02877199 0.10963896 b 2200 2 a2 -0.04573199 0.10879874 a 2200 2 b2 0.04573199 -0.10879874 b 2ba0 2 2a -0.08814267 0.00818745 a 2ab0 2 2b -0.08814267 0.00818745 2 220b b aa 0.00573084 0.08255431 2 220a a bb 0.00573084 0.08255431 b 2020 2 2a 0.02753010 -0.07516019 a 2020 2 2b -0.02753010 0.07516019 2 22a0 b 02 -0.07156120 -0.00407042 2 22b0 a 02 0.07156120 0.00407042 2 2aba b 20 -0.06856571 -0.02953897 2 2bab a 20 -0.06856571 -0.02953897 2 2b00 a 22 0.06337582 -0.03496454 2 2a00 b 22 -0.06337582 0.03496454 b 2220 2 a0 -0.06228533 -0.03945187 a 2220 2 b0 0.06228533 0.03945187 2 a220 b 20 0.06029849 0.02372186 2 b220 a 20 -0.06029849 -0.02372186 b 2a0a 2 2b 0.00150265 -0.05975032 a 2b0b 2 2a 0.00150265 -0.05975032 a b2b0 2 2a -0.02190933 -0.05845529 b a2a0 2 2b -0.02190933 -0.05845529 2 2a20 b 20 -0.05759632 0.04554843 2 2b20 a 20 0.05759632 -0.04554843 2 b200 a 22 0.05211994 0.05562911 2 a200 b 22 -0.05211994 -0.05562911 a b2a0 2 2b -0.00639116 0.05411824 b a2b0 2 2a -0.00639116 0.05411824 2 220a b ab -0.05303437 -0.05323172 2 220b a ba -0.05303437 -0.05323172 2 2aab b 20 0.05316247 0.01203144 2 2bba a 20 0.05316247 0.01203144 a 2ba0 2 2b -0.05083456 -0.02170709 b 2ab0 2 2a -0.05083456 -0.02170709 Energy: -262.64776711 -262.60753812 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.853839506703 Nuclear energy 209.25154022 Kinetic energy 262.61576343 One electron energy -769.63023501 Two electron energy 297.52485528 Virial ratio 2.00090656 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.98515660 Dipole moment /Debye 0.00000000 0.00000000 -2.50385431 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -262.647767114701 Nuclear energy 209.25154022 Kinetic energy 262.61611838 One electron energy -769.38934787 Two electron energy 297.49004053 Virial ratio 2.00012051 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.48148282 Dipole moment /Debye 0.00000000 0.00000000 -1.22372710 Results for state 2.4 ===================== !MCSCF STATE 2.4 Energy -262.607538122712 Nuclear energy 209.25154022 Kinetic energy 262.71357073 One electron energy -769.53193797 Two electron energy 297.67285962 Virial ratio 1.99959639 !MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.19899880 Dipole moment /Debye 0.00000000 0.00000000 -0.50577137 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> -0.985156599249 au = -2.503854309519 Debye !MCSCF expec <1.4|DMZ|1.4> -0.481482817223 au = -1.223727098597 Debye !MCSCF expec <2.4|DMZ|2.4> -0.198998798658 au = -0.505771366693 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.59750 5 1 s 0.99916 2.1 2.00000 -11.29032 1 1 s 1.00084 3.1 2.00000 -11.27096 3 1 s 1.00071 4.1 2.00000 -11.23427 2 1 s 1.00022 5.1 2.00000 -1.31422 1 2 s 0.42162 2 4 s -0.30323 3 2 s 0.37689 5 2 s 0.67580 8 3 s 0.30841 9 3 s -0.30875 6.1 2.00000 -1.06418 1 2 s -0.38579 2 2 s 0.59354 3 2 s 0.52998 7.1 2.00000 -0.88819 1 2 s 0.47190 2 2 s 0.43797 3 1 pz -0.34931 5 1 pz 0.37794 7 1 s 0.27990 8 3 s -0.25942 8.1 2.00000 -0.72008 1 1 pz 0.34377 3 1 py 0.49387 7 1 s 0.41109 9 1 s 0.58093 9.1 2.00000 -0.63805 1 1 pz 0.26975 2 1 pz 0.59104 3 2 s 0.27895 7 1 s 0.33796 8 1 s -0.68985 10.1 2.00000 -0.56914 1 1 pz 0.50336 3 1 pz 0.40752 5 1 pz -0.31977 5 1 py 0.32474 7 1 s 0.50720 7 3 s -0.34604 9 1 s -0.49551 9 3 s 0.32116 11.1 1.68989 -0.44143 3 1 pz -0.26470 5 2 s 0.43650 5 1 pz 0.53805 5 1 py 0.53151 1.2 1.95037 -0.57670 1 1 px 0.37593 3 1 px 0.38728 5 1 px 0.57610 2.2 1.89667 -0.36908 1 1 px -0.39813 2 1 px 0.55643 3 1 px 0.43228 5 1 px -0.30648 3.2 0.43073 0.06896 1 1 px 0.67969 2 1 px 0.51179 3 1 px -0.38508 5 1 px -0.44015 4.2 0.07692 0.34455 1 1 px -0.47208 2 1 px 0.59218 3 1 px -0.74336 5 1 px 0.75021 1.3 2.00000 -15.59752 5 1 s 0.99883 2.3 2.00000 -11.27094 3 1 s 1.00052 3.3 2.00000 -1.19950 1 1 py 0.25920 3 2 s 0.44763 5 2 s 0.78508 4.3 2.00000 -0.88713 1 1 py -0.35582 2 1 py 0.30156 3 2 s 0.66768 5 2 s -0.31741 5 1 pz -0.29900 9 1 s 0.39167 5.3 2.00000 -0.69706 1 1 py -0.38514 2 1 py -0.40115 3 1 pz 0.56109 5 1 py 0.30590 5 1 pz -0.49645 6.3 2.00000 -0.57223 2 1 py -0.42185 3 4 s 0.27453 3 1 py 0.70612 9 1 s 0.69017 9 3 s -0.34161 7.3 1.64115 -0.36743 1 1 py -0.26120 5 2 s 0.27721 5 1 py 0.77992 5 1 pz 0.35848 1.4 1.87880 -0.42931 3 1 px 0.48618 5 1 px 0.73097 2.4 0.43546 0.04742 3 1 px 0.82505 5 1 px -0.61792 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 0.92238212 2 2200 2 02 -0.13504614 2 2020 2 20 -0.13008356 2 2200 2 ba -0.11803416 2 2200 2 ab 0.11803416 2 2aa0 2 bb 0.09629036 2 2bb0 2 aa 0.09629036 2 2ab0 2 ab -0.08104122 2 2ba0 2 ba -0.08104122 2 a20a 2 bb 0.06485146 2 b20b 2 aa 0.06485146 2 abba 2 20 -0.05356538 2 baab 2 20 -0.05356538 Energy: -262.85383951 CI Coefficients of symmetry 4 ============================= 2 22a0 b 20 0.60968203 0.18428843 2 22b0 a 20 -0.60968203 -0.18428843 b 2200 2 2a -0.17201753 0.58137235 a 2200 2 2b 0.17201753 -0.58137235 2 22b0 b aa 0.04035246 -0.15465632 2 22a0 a bb 0.04035246 -0.15465632 b 2aa0 2 2b 0.13405115 0.00017482 a 2bb0 2 2a 0.13405115 0.00017482 2 22a0 b ba -0.03516406 0.10570568 2 22b0 a ab -0.03516406 0.10570568 2 220a b 20 -0.02496234 0.10504564 2 220b a 20 0.02496234 -0.10504564 b 2200 2 a2 -0.04337749 0.10119323 a 2200 2 b2 0.04337749 -0.10119323 2 220b b aa 0.00328605 0.09121645 2 220a a bb 0.00328605 0.09121645 b 2ba0 2 2a -0.08507017 0.01720448 a 2ab0 2 2b -0.08507017 0.01720448 b 2020 2 2a 0.02564225 -0.07399439 a 2020 2 2b -0.02564225 0.07399439 2 2a00 b 22 -0.07133484 0.02526089 2 2b00 a 22 0.07133484 -0.02526089 2 22a0 b 02 -0.07054802 -0.00507474 2 22b0 a 02 0.07054802 0.00507474 2 2aba b 20 -0.06951864 -0.03130168 2 2bab a 20 -0.06951864 -0.03130168 b 2a0a 2 2b -0.00185625 -0.06468316 a 2b0b 2 2a -0.00185625 -0.06468316 a b2a0 2 2b -0.00055302 0.06408559 b a2b0 2 2a -0.00055302 0.06408559 a b2b0 2 2a -0.04309300 -0.06113667 b a2a0 2 2b -0.04309300 -0.06113667 b 2220 2 a0 -0.06109107 -0.03611263 a 2220 2 b0 0.06109107 0.03611263 2 a220 b 20 0.06062992 0.01560727 2 b220 a 20 -0.06062992 -0.01560727 2 b200 a 22 0.04092954 0.06049751 2 a200 b 22 -0.04092954 -0.06049751 2 2aab b 20 0.05716954 0.01098486 2 2bba a 20 0.05716954 0.01098486 2 220a b ab -0.05260430 -0.05444059 2 220b a ba -0.05260430 -0.05444059 2 2a20 b 20 -0.03430683 0.05273608 2 2b20 a 20 0.03430683 -0.05273608 Energy: -262.64776711 -262.60753812 ********************************************************************************************************************************** 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 * 61.08 12.53 48.42 0.01 REAL TIME * 70.36 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.85383951 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-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= 0.47D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06092958 Zeroth-order valence energy: -21.59525657 Zeroth-order total energy: -134.40464594 First-order energy: -128.44919357 Diagonal Coupling coefficients finished. Storage: 9563434 words, CPU-Time: 0.29 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 1.06677819 -0.02003346 -262.87387296 -0.02003346 -0.87744805 0.67D-01 0.17D+00 9.79 2 1 1 1.23664486 -0.94862538 -263.80246488 -0.92859192 0.00138635 0.22D-03 0.13D-03 30.42 3 1 1 1.23608304 -0.94923911 -263.80307862 -0.00061374 -0.00058805 0.24D-05 0.39D-06 51.14 4 1 1 1.23617966 -0.94927327 -263.80311278 -0.00003416 0.00001455 0.32D-07 0.69D-08 71.90 5 1 1 1.23617708 -0.94927255 -263.80311206 0.00000072 -0.00000417 0.60D-09 0.70D-10 92.69 6 1 1 1.23617762 -0.94927271 -263.80311222 -0.00000016 0.00000020 0.14D-10 0.17D-11 113.40 Energies without level shift correction: 6 1 1 1.23617762 -0.87841943 -263.73225894 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00421207 0.00190044 Space S -0.16438406 0.06553094 Space P -0.70982330 0.16874623 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.3% S 6.6% 5.0% P 0.1% 78.7% 0.8% Initialization: 6.5% Other: 1.0% Total CPU: 113.4 seconds ===================================== gnormi= 1.00190044 gnorms= 0.06553094 gnormp= 0.16874623 gnorm= 1.23617762 ecorri= -0.00421207 ecorrs= -0.16438406 ecorrp= -0.70982330 ecorr= -0.94927271 Reference coefficients greater than 0.0500000 ============================================= 222222222002222220 0.9223820 2222222220022222/\ 0.1669256 22222222//022222\\ 0.1667808 222222222002222202 -0.1350466 222222220202222220 -0.1300831 2222222/20/22222\\ 0.1123263 2222222/\/\2222220 0.0892626 22222222/\022222/\ -0.0657913 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 0.00190044 -0.00421207 0.94016902 Singles 0.06553094 -0.16438402 -0.35528651 Pairs 0.16874623 -0.70982328 -1.53415522 Total 1.23617762 -0.87841937 -0.94927271 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85383951 Nuclear energy 209.25154022 Kinetic energy 263.13985261 One electron energy -769.19284068 Two electron energy 296.13818824 Virial quotient -1.00252056 Correlation energy -0.94927271 !RSPT2 STATE 1.1 Energy -263.803112220898 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.90687338 Dipole moment /Debye 0.00000000 0.00000000 -2.30489126 !RSPT expec <1.1|H|1.1> -263.635605371226 Correlation energy -0.96640141 !RSPT3 STATE 1.1 Energy -263.820240913397 ********************************************************************************************************************************** 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 * 490.46 429.37 12.53 48.42 0.01 REAL TIME * 504.96 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: 4 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.64776711 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 144102 Number of internal configurations: 11348 Number of singly external configurations: 12179238 Number of doubly external configurations: 4851392 Total number of contracted configurations: 17041978 Total number of uncontracted configurations: 2223117282 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.39D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06092958 Zeroth-order valence energy: -20.91393323 Zeroth-order total energy: -133.72332259 First-order energy: -128.92444452 Diagonal Coupling coefficients finished. Storage: 9163281 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 1.09153748 -0.02746124 -262.67522836 -0.02746124 -0.90918959 0.92D-01 0.17D+00 3.28 2 1 1 1.26780721 -0.99319871 -263.64096582 -0.96573746 0.00167702 0.28D-03 0.13D-03 23.19 3 1 1 1.26759859 -0.99390496 -263.64167207 -0.00070625 -0.00055986 0.47D-05 0.40D-06 43.13 4 1 1 1.26768081 -0.99393457 -263.64170168 -0.00002961 0.00001087 0.80D-07 0.11D-07 63.16 5 1 1 1.26768497 -0.99393588 -263.64170300 -0.00000132 -0.00000407 0.41D-08 0.15D-09 83.29 6 1 1 1.26768520 -0.99393595 -263.64170307 -0.00000007 0.00000015 0.13D-09 0.71D-11 103.35 Energies without level shift correction: 6 1 1 1.26768520 -0.91363039 -263.56139751 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00734064 0.00574961 Space S -0.19606582 0.08997496 Space P -0.71022394 0.17196062 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.7% S 6.9% 5.3% P 0.1% 83.5% 0.9% Initialization: 0.6% Other: 1.1% Total CPU: 103.4 seconds ===================================== gnormi= 1.00574961 gnorms= 0.08997496 gnormp= 0.17196062 gnorm= 1.26768520 ecorri= -0.00734064 ecorrs= -0.19606582 ecorrp= -0.71022394 ecorr= -0.99393595 Reference coefficients greater than 0.0500000 ============================================= 222222222/02222\20 0.8622186 222222/2200222222\ 0.2432757 222222/2\/0222222\ -0.1830320 222222/2/\0222222\ -0.1473460 2222222220/2222\/\ -0.1019223 22222222/002222\22 -0.1008833 222222222/02222\02 -0.0997700 22222222//\2222\20 0.0990207 222222/222022222\0 0.0863956 2222222/2202222\20 0.0857434 222222/22\/22222\0 0.0819728 22222222/\/2222\20 -0.0818673 222222//2\0222222\ 0.0755964 222222222/02222/\\ 0.0698953 2222222/2//2222\\\ -0.0646838 222222/220022222\2 0.0613463 222222220/02222\22 -0.0601632 2222222/2002222\22 -0.0578825 222222220/22222\20 -0.0565345 222222/20\/222222\ 0.0501338 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00574961 -0.00734064 0.97796415 Singles 0.08997496 -0.19606577 -0.42659885 Pairs 0.17196062 -0.71022392 -1.54530125 Total 1.26768520 -0.91363032 -0.99393595 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.64776711 Nuclear energy 209.25154022 Kinetic energy 263.24158722 One electron energy -768.90726552 Two electron energy 296.01402223 Virial quotient -1.00151996 Correlation energy -0.99393595 !RSPT2 STATE 1.4 Energy -263.641703065677 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.52111806 Dipole moment /Debye 0.00000000 0.00000000 -1.32446323 !RSPT expec <1.4|H|1.4> -263.424681497384 Correlation energy -0.98488281 !RSPT3 STATE 1.4 Energy -263.632649926579 ********************************************************************************************************************************** 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 * 900.77 410.31 429.37 12.53 48.42 0.01 REAL TIME * 919.26 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 4 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -262.60753812 1 -262.64776711 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 144102 Number of internal configurations: 11348 Number of singly external configurations: 12179238 Number of doubly external configurations: 4851392 Total number of contracted configurations: 17041978 Total number of uncontracted configurations: 2223117282 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.36D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06092958 Zeroth-order valence energy: -20.73425266 Zeroth-order total energy: -133.54364202 First-order energy: -129.06389610 Diagonal Coupling coefficients finished. Storage: 9163281 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 2 1.09369514 -0.02810854 -262.63564667 -0.02810854 -0.91302695 0.94D-01 0.17D+00 5.67 2 1 2 1.27341591 -0.99927494 -263.60681306 -0.97116640 0.00143879 0.33D-03 0.13D-03 25.72 3 1 2 1.27304064 -0.99996949 -263.60750761 -0.00069455 -0.00057948 0.68D-05 0.42D-06 45.60 4 1 2 1.27312414 -1.00000051 -263.60753863 -0.00003102 0.00000948 0.16D-06 0.13D-07 65.54 5 1 2 1.27313397 -1.00000358 -263.60754170 -0.00000307 -0.00000498 0.12D-07 0.25D-09 85.41 6 1 2 1.27313414 -1.00000363 -263.60754175 -0.00000005 0.00000017 0.45D-09 0.17D-10 105.41 Energies without level shift correction: 6 1 2 1.27313414 -0.91806339 -263.52560151 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00843050 0.00766041 Space S -0.19523064 0.09248210 Space P -0.71440225 0.17299163 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.9% S 6.8% 5.1% P 0.1% 81.6% 0.8% Initialization: 0.6% Other: 1.1% Total CPU: 105.4 seconds ===================================== gnormi= 1.00766041 gnorms= 0.09248210 gnormp= 0.17299163 gnorm= 1.27313414 ecorri= -0.00843050 ecorrs= -0.19523064 ecorrp= -0.71440225 ecorr= -1.00000363 Reference coefficients greater than 0.0500000 ============================================= 222222/2200222222\ 0.8221847 222222222/02222/\\ 0.2678699 222222222/02222\20 -0.2606228 2222222220/2222/\\ -0.1579905 2222222220/2222\20 -0.1485618 222222/220022222\2 0.1431083 222222/\2/0222222\ -0.1252186 222222/2020222222\ -0.1046456 222222/2\0/222222\ -0.0968113 2222222/2002222\22 0.0855579 22222222/202222\20 -0.0745820 222222//\/\222222\ 0.0606096 222222222/02222\/\ 0.0567581 222222/2/0\222222\ -0.0563869 22222222//\2222/\\ 0.0533267 222222/\//\222222\ -0.0516884 22222222/\/2222\20 0.0516190 222222/222022222\0 -0.0510719 222222/2\/022222\2 -0.0503559 RESULTS FOR STATE 2.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00766041 -0.00843050 0.98163759 Singles 0.09248210 -0.19523054 -0.42531114 Pairs 0.17299163 -0.71440222 -1.55633007 Total 1.27313414 -0.91806326 -1.00000363 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.60753812 Nuclear energy 209.25154022 Kinetic energy 263.23998178 One electron energy -768.94503623 Two electron energy 296.08595425 Virial quotient -1.00139629 Correlation energy -1.00000363 !RSPT2 STATE 2.4 Energy -263.607541751311 Properties without orbital relaxation: !RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.24365729 Dipole moment /Debye 0.00000000 0.00000000 -0.61927450 !RSPT expec <2.4|H|2.4> -263.383870806932 Correlation energy -0.98837557 !RSPT3 STATE 2.4 Energy -263.595913697197 ********************************************************************************************************************************** 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 * 1313.95 413.18 410.31 429.37 12.53 48.42 0.01 REAL TIME * 1336.52 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.85383951 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-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= 0.47D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06092958 Zeroth-order valence energy: -14.22575343 Zeroth-order total energy: -127.03514280 First-order energy: -135.81869671 Diagonal Coupling coefficients finished. Storage: 9563434 words, CPU-Time: 0.29 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 1.06211521 -0.01863456 -262.87247407 -0.01863456 -0.87133443 0.62D-01 0.17D+00 3.14 2 1 1 1.23138468 -0.94127421 -263.79511371 -0.92263965 0.00110762 0.16D-03 0.12D-03 23.84 3 1 1 1.23083789 -0.94181549 -263.79565500 -0.00054128 -0.00052788 0.16D-05 0.28D-06 44.55 4 1 1 1.23092737 -0.94184633 -263.79568584 -0.00003084 0.00000908 0.14D-07 0.46D-08 65.24 5 1 1 1.23092518 -0.94184571 -263.79568522 0.00000062 -0.00000326 0.21D-09 0.31D-10 85.83 6 1 1 1.23092559 -0.94184584 -263.79568534 -0.00000012 0.00000010 0.31D-11 0.62D-12 106.35 Energies without level shift correction: 6 1 1 1.23092559 -0.87256816 -263.72640767 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00410016 0.00178836 Space S -0.16005200 0.06133220 Space P -0.70841600 0.16780503 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.4% S 7.1% 5.3% P 0.2% 83.5% 0.8% Initialization: 0.6% Other: 1.1% Total CPU: 106.3 seconds ===================================== gnormi= 1.00178836 gnorms= 0.06133220 gnormp= 0.16780503 gnorm= 1.23092559 ecorri= -0.00410016 ecorrs= -0.16005200 ecorrp= -0.70841600 ecorr= -0.94184584 Reference coefficients greater than 0.0500000 ============================================= 222222222002222220 0.9223820 2222222220022222/\ 0.1669256 22222222//022222\\ 0.1667808 222222222002222202 -0.1350466 222222220202222220 -0.1300831 2222222/20/22222\\ 0.1123263 2222222/\/\2222220 0.0892626 22222222/\022222/\ -0.0657913 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 0.00178836 -0.00410016 0.93299441 Singles 0.06133220 -0.16005197 -0.34551867 Pairs 0.16780503 -0.70841599 -1.52932158 Total 1.23092559 -0.87256812 -0.94184584 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85383951 Nuclear energy 209.25154022 Kinetic energy 263.14711284 One electron energy -769.20505808 Two electron energy 296.15783251 Virial quotient -1.00246468 Correlation energy -0.94184584 !RSPT2 STATE 1.1 Energy -263.795685343995 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.91986744 Dipole moment /Debye 0.00000000 0.00000000 -2.33791669 !RSPT expec <1.1|H|1.1> -263.638672919750 Correlation energy -0.96607150 !RSPT3 STATE 1.1 Energy -263.819911008094 ********************************************************************************************************************************** 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 * 1736.95 422.99 413.18 410.31 429.37 12.53 48.42 0.01 REAL TIME * 1763.64 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: 4 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.64776711 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 144102 Number of internal configurations: 11348 Number of singly external configurations: 12179238 Number of doubly external configurations: 4851392 Total number of contracted configurations: 17041978 Total number of uncontracted configurations: 2223117282 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.39D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06092958 Zeroth-order valence energy: -13.82932027 Zeroth-order total energy: -126.63870963 First-order energy: -136.00905748 Diagonal Coupling coefficients finished. Storage: 9163281 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 1.07528940 -0.02258682 -262.67035393 -0.02258682 -0.89028466 0.75D-01 0.17D+00 3.28 2 1 1 1.24675401 -0.96745832 -263.61522543 -0.94487150 0.00136616 0.15D-03 0.10D-03 23.35 3 1 1 1.24627709 -0.96790455 -263.61567167 -0.00044624 -0.00043003 0.11D-05 0.20D-06 43.40 4 1 1 1.24635048 -0.96792917 -263.61569628 -0.00002461 0.00000565 0.64D-08 0.33D-08 63.42 5 1 1 1.24634952 -0.96792889 -263.61569601 0.00000027 -0.00000210 0.88D-10 0.16D-10 83.43 6 1 1 1.24634983 -0.96792899 -263.61569610 -0.00000009 0.00000004 0.84D-12 0.35D-12 103.34 Energies without level shift correction: 6 1 1 1.24634983 -0.89402404 -263.54179115 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00624259 0.00374687 Space S -0.18302184 0.07424042 Space P -0.70475961 0.16836255 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.7% S 6.9% 5.3% P 0.1% 83.5% 0.8% Initialization: 0.6% Other: 1.1% Total CPU: 103.3 seconds ===================================== gnormi= 1.00374687 gnorms= 0.07424042 gnormp= 0.16836255 gnorm= 1.24634983 ecorri= -0.00624259 ecorrs= -0.18302184 ecorrp= -0.70475961 ecorr= -0.96792899 Reference coefficients greater than 0.0500000 ============================================= 222222222/02222\20 0.8622186 222222/2200222222\ 0.2432757 222222/2\/0222222\ -0.1830320 222222/2/\0222222\ -0.1473460 2222222220/2222\/\ -0.1019223 22222222/002222\22 -0.1008833 222222222/02222\02 -0.0997700 22222222//\2222\20 0.0990207 222222/222022222\0 0.0863956 2222222/2202222\20 0.0857434 222222/22\/22222\0 0.0819728 22222222/\/2222\20 -0.0818673 222222//2\0222222\ 0.0755964 222222222/02222/\\ 0.0698953 2222222/2//2222\\\ -0.0646838 222222/220022222\2 0.0613463 222222220/02222\22 -0.0601632 2222222/2002222\22 -0.0578825 222222220/22222\20 -0.0565345 222222/20\/222222\ 0.0501338 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00374687 -0.00624258 0.95441170 Singles 0.07424042 -0.18302183 -0.39630286 Pairs 0.16836255 -0.70475960 -1.52603783 Total 1.24634983 -0.89402402 -0.96792899 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.64776711 Nuclear energy 209.25154022 Kinetic energy 263.23861492 One electron energy -768.95801329 Two electron energy 296.09077696 Virial quotient -1.00143247 Correlation energy -0.96792899 !RSPT2 STATE 1.4 Energy -263.615696102546 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.50806396 Dipole moment /Debye 0.00000000 0.00000000 -1.29128520 !RSPT expec <1.4|H|1.4> -263.436970528492 Correlation energy -0.98362353 !RSPT3 STATE 1.4 Energy -263.631390641452 ********************************************************************************************************************************** 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 RS3 MULTI INT RESTART CPU TIMES * 2146.89 409.94 422.99 413.18 410.31 429.37 12.53 48.42 0.01 REAL TIME * 2177.68 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 4 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -262.60753812 1 -262.64776711 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 144102 Number of internal configurations: 11348 Number of singly external configurations: 12179238 Number of doubly external configurations: 4851392 Total number of contracted configurations: 17041978 Total number of uncontracted configurations: 2223117282 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.36D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06092958 Zeroth-order valence energy: -13.67974324 Zeroth-order total energy: -126.48913260 First-order energy: -136.11840552 Diagonal Coupling coefficients finished. Storage: 9163281 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 2 1.07518349 -0.02255505 -262.63009317 -0.02255505 -0.89249810 0.75D-01 0.17D+00 5.68 2 1 2 1.24855836 -0.97032451 -263.57786263 -0.94776946 0.00116430 0.15D-03 0.99D-04 25.73 3 1 2 1.24774676 -0.97066759 -263.57820572 -0.00034308 -0.00042390 0.12D-05 0.20D-06 45.80 4 1 2 1.24782113 -0.97069252 -263.57823064 -0.00002493 0.00000459 0.78D-08 0.30D-08 65.86 5 1 2 1.24782053 -0.97069236 -263.57823048 0.00000016 -0.00000211 0.11D-09 0.16D-10 85.92 6 1 2 1.24782086 -0.97069246 -263.57823058 -0.00000010 0.00000003 0.13D-11 0.30D-12 105.93 Energies without level shift correction: 6 1 2 1.24782086 -0.89634620 -263.50388432 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00686626 0.00423473 Space S -0.18086045 0.07431874 Space P -0.70861949 0.16926739 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.9% S 6.7% 5.1% P 0.1% 81.6% 0.8% Initialization: 0.6% Other: 1.0% Total CPU: 105.9 seconds ===================================== gnormi= 1.00423473 gnorms= 0.07431874 gnormp= 0.16926739 gnorm= 1.24782086 ecorri= -0.00686626 ecorrs= -0.18086045 ecorrp= -0.70861949 ecorr= -0.97069246 Reference coefficients greater than 0.0500000 ============================================= 222222/2200222222\ 0.8221847 222222222/02222/\\ 0.2678699 222222222/02222\20 -0.2606228 2222222220/2222/\\ -0.1579905 2222222220/2222\20 -0.1485618 222222/220022222\2 0.1431083 222222/\2/0222222\ -0.1252186 222222/2020222222\ -0.1046456 222222/2\0/222222\ -0.0968113 2222222/2002222\22 0.0855579 22222222/202222\20 -0.0745820 222222//\/\222222\ 0.0606096 222222222/02222\/\ 0.0567581 222222/2/0\222222\ -0.0563869 22222222//\2222/\\ 0.0533267 222222/\//\222222\ -0.0516884 22222222/\/2222\20 0.0516190 222222/222022222\0 -0.0510719 222222/2\/022222\2 -0.0503559 RESULTS FOR STATE 2.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00423473 -0.00686626 0.95582088 Singles 0.07431874 -0.18086043 -0.39172335 Pairs 0.16926739 -0.70861948 -1.53478999 Total 1.24782086 -0.89634617 -0.97069246 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.60753812 Nuclear energy 209.25154022 Kinetic energy 263.25737050 One electron energy -769.02110568 Two electron energy 296.19133488 Virial quotient -1.00121881 Correlation energy -0.97069246 !RSPT2 STATE 2.4 Energy -263.578230578854 Properties without orbital relaxation: !RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.23107432 Dipole moment /Debye 0.00000000 0.00000000 -0.58729387 !RSPT expec <2.4|H|2.4> -263.397809437297 Correlation energy -0.98611702 !RSPT3 STATE 2.4 Energy -263.593655142041 ********************************************************************************************************************************** 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 RS3 RS3 MULTI INT RESTART CPU TIMES * 2560.44 413.55 409.94 422.99 413.18 410.31 429.37 12.53 48.42 0.01 REAL TIME * 2595.36 SEC DISK USED * 9.51 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.593655142041 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -263.59365514 -263.63139064 -263.81991101 -263.59591370 -263.63264993 -263.82024091 -262.60753812 ********************************************************************************************************************************** Molpro calculation terminated