Working directory : /state/partition2/1196539/molpro.33kbbZBDeR/ Global scratch directory : /state/partition2/1196539/molpro.33kbbZBDeR/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1196539/molpro.33kbbZBDeR/ 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= 0.00 sec ***,pyrimidine, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1B2 calculation memory,2000,m file,2,pyrim_sa2cas6_avtz_3b2.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,11,0,7,0 wf,42,1,0 wf,42,3,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,3,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,3,2} 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(6,6)/aug-cc-pVTZ 1A1 and triplet 1B2 calculation 64 bit serial version DATE: 27-Jan-22 TIME: 09:16:01 ********************************************************************************************************************************** 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_sa2cas6_avtz_3b2.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) = -0.91485988 -0.99907398 _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) = -262.85613697 -262.66873029 _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) = 1.44995570 1.44995570 _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 = -0.00000000 _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 * 0.13 0.01 REAL TIME * 0.25 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: 11.81 SEC, REAL TIME: 16.06 SEC SORT2 READ 574899153. AND WROTE 588135259. INTEGRALS IN 12256 RECORDS. CPU TIME: 6.70 SEC, REAL TIME: 8.70 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 * 49.48 49.36 0.01 REAL TIME * 58.46 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: 18 ( 11 0 7 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 344 ( 125 67 101 51 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 95 (208 determinants, 400 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=3 Number of states: 1 Number of CSFs: 96 (112 determinants, 225 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: 2452 ( 0 closed/active, 2082 closed/virtual, 0 active/active, 370 active/virtual ) Total number of variables: 2772 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 8 8 0 -262.76243363 -262.76243363 -0.00000000 0.00000041 0.00000000 0.00000000 0.51E-06 7.24 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.15E-10) Final energy: -262.76243363 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99912 2.1 2.00000 0.00000 1 1 s 1.00082 3.1 2.00000 0.00000 3 1 s 0.99637 4.1 2.00000 0.00000 2 1 s 0.99583 5.1 2.00000 0.00000 1 2 s 0.42641 2 4 s -0.30867 3 2 s 0.38760 5 2 s 0.65643 8 3 s 0.30897 9 3 s -0.31410 6.1 2.00000 0.00000 1 2 s -0.37698 2 2 s 0.61697 3 2 s 0.50637 7.1 2.00000 0.00000 1 2 s 0.49284 2 2 s 0.41671 3 2 s -0.25697 3 1 pz -0.33650 5 1 pz 0.36461 7 1 s 0.29731 8 3 s -0.26876 8.1 2.00000 0.00000 1 1 pz 0.34366 2 1 pz -0.26158 3 1 py 0.46991 5 1 py 0.27364 7 1 s 0.35635 9 1 s 0.52663 9.1 2.00000 0.00000 1 1 pz 0.27395 2 1 pz 0.55331 3 2 s 0.31167 5 2 s -0.29623 7 1 s 0.37000 8 1 s -0.65922 10.1 2.00000 0.00000 1 1 pz 0.49040 3 1 pz 0.31904 3 1 py -0.30242 5 1 py 0.44697 7 1 s 0.41935 7 3 s -0.29446 9 1 s -0.53132 9 3 s 0.33440 11.1 2.00000 0.00000 2 1 pz 0.28666 3 1 pz -0.37484 5 2 s 0.36264 5 1 pz 0.58869 5 1 py 0.36346 7 1 s -0.36180 8 1 s -0.28562 1.2 1.00000 0.00000 1 1 px 0.37902 2 1 px 0.26445 3 1 px 0.41036 5 1 px 0.51231 2.2 1.00000 0.00000 1 1 px -0.43094 2 1 px 0.54259 3 1 px 0.40966 5 1 px -0.33370 3.2 1.00000 0.00000 1 1 px 0.65254 2 1 px 0.55086 3 1 px -0.47998 5 1 px -0.48319 4.2 1.00000 0.00000 1 1 px -0.48767 2 1 px 0.55133 3 1 px -0.73880 5 1 px 0.79877 1.3 2.00000 0.00000 5 1 s 0.99877 2.3 2.00000 0.00000 3 1 s 1.00049 3.3 2.00000 0.00000 1 1 py 0.26299 3 2 s 0.45742 5 2 s 0.77563 4.3 2.00000 0.00000 1 1 py -0.34055 2 1 py 0.32720 3 2 s 0.67079 5 2 s -0.33182 5 1 pz -0.28222 9 1 s 0.39231 5.3 2.00000 0.00000 1 1 py -0.40292 2 1 py -0.41703 3 1 pz 0.55396 5 1 py 0.30375 5 1 pz -0.49248 6.3 2.00000 0.00000 2 1 py -0.34726 3 4 s 0.28287 3 1 py 0.65046 5 1 pz 0.32157 9 1 s 0.64643 9 3 s -0.32065 7.3 2.00000 0.00000 1 1 py -0.30440 2 1 py 0.30336 3 1 py -0.25386 5 2 s 0.25184 5 1 py 0.74931 5 1 pz 0.27321 9 1 s -0.32211 1.4 1.00000 0.00000 3 1 px 0.55670 5 1 px 0.66077 2.4 1.00000 0.00000 3 1 px 0.76109 5 1 px -0.67173 CI Coefficients of symmetry 1 ============================= 2200 20 0.93949570 2200 02 -0.14481723 2020 20 -0.13704207 2bb0 aa 0.09778599 2aa0 bb 0.09778599 2ba0 ba -0.07864572 2ab0 ab -0.07864572 a20a bb 0.06531451 b20b aa 0.06531451 abba 20 -0.06025646 baab 20 -0.06025646 Energy: -262.85613696 CI Coefficients of symmetry 3 ============================= 2a00 2a 0.82430533 22a0 a0 0.42145127 aba0 2a -0.14952058 2aba a0 -0.13732422 aaa0 2b 0.11992766 a200 a2 -0.11395042 220a 0a -0.10753240 2aaa b0 0.10461399 2aab a0 0.07027997 2a20 0a -0.06274383 0a20 2a -0.05980298 baa0 2a 0.05865398 aa0a b2 0.05844103 2a02 0a -0.05376102 Energy: -262.66873030 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.856136957327 Nuclear energy 209.25154022 Kinetic energy 262.52810314 One electron energy -769.68620102 Two electron energy 297.57852384 Virial ratio 2.00124952 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.91485985 Dipole moment /Debye 0.00000000 0.00000000 -2.32518950 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -262.668730301603 Nuclear energy 209.25154022 Kinetic energy 262.98227231 One electron energy -769.55233027 Two electron energy 297.63205974 Virial ratio 1.99880774 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.99907417 Dipole moment /Debye 0.00000000 0.00000000 -2.53922692 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> -0.914859852539 au = -2.325189504015 Debye !MCSCF expec <1.3|DMZ|1.3> -0.999074165152 au = -2.539226916668 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.56897 5 1 s 0.99912 2.1 2.00000 -11.30251 1 1 s 1.00082 3.1 2.00000 -11.27198 3 1 s 0.99637 4.1 2.00000 -11.26284 2 1 s 0.99583 5.1 2.00000 -1.30992 1 2 s 0.42641 2 4 s -0.30867 3 2 s 0.38760 5 2 s 0.65643 8 3 s 0.30897 9 3 s -0.31410 6.1 2.00000 -1.07397 1 2 s -0.37698 2 2 s 0.61697 3 2 s 0.50637 7.1 2.00000 -0.88894 1 2 s 0.49284 2 2 s 0.41671 3 2 s -0.25697 3 1 pz -0.33650 5 1 pz 0.36461 7 1 s 0.29731 8 3 s -0.26876 8.1 2.00000 -0.73312 1 1 pz 0.34366 2 1 pz -0.26158 3 1 py 0.46991 5 1 py 0.27364 7 1 s 0.35635 9 1 s 0.52663 9.1 2.00000 -0.65785 1 1 pz 0.27395 2 1 pz 0.55331 3 2 s 0.31167 5 2 s -0.29623 7 1 s 0.37000 8 1 s -0.65922 10.1 2.00000 -0.58053 1 1 pz 0.49040 3 1 pz 0.31904 3 1 py -0.30242 5 1 py 0.44697 7 1 s 0.41935 7 3 s -0.29446 9 1 s -0.53132 9 3 s 0.33440 11.1 2.00000 -0.47367 2 1 pz 0.28666 3 1 pz -0.37484 5 2 s 0.36264 5 1 pz 0.58869 5 1 py 0.36346 7 1 s -0.36180 8 1 s -0.28562 1.2 1.93322 -0.55516 1 1 px 0.37058 3 1 px 0.41246 5 1 px 0.52732 2.2 1.55069 -0.32622 1 1 px -0.42642 2 1 px 0.55166 3 1 px 0.40778 5 1 px -0.32468 3.2 0.19802 0.11813 1 1 px 0.63898 2 1 px 0.57724 3 1 px -0.50713 5 1 px -0.43540 4.2 0.05966 0.36861 1 1 px -0.51530 2 1 px 0.52176 3 1 px -0.72030 5 1 px 0.81993 1.3 2.00000 -15.56900 5 1 s 0.99877 2.3 2.00000 -11.27191 3 1 s 1.00049 3.3 2.00000 -1.19158 1 1 py 0.26299 3 2 s 0.45742 5 2 s 0.77563 4.3 2.00000 -0.89108 1 1 py -0.34055 2 1 py 0.32720 3 2 s 0.67079 5 2 s -0.33182 5 1 pz -0.28222 9 1 s 0.39231 5.3 2.00000 -0.69843 1 1 py -0.40292 2 1 py -0.41703 3 1 pz 0.55396 5 1 py 0.30375 5 1 pz -0.49248 6.3 2.00000 -0.58780 2 1 py -0.34726 3 4 s 0.28287 3 1 py 0.65046 5 1 pz 0.32157 9 1 s 0.64643 9 3 s -0.32065 7.3 2.00000 -0.41509 1 1 py -0.30440 2 1 py 0.30336 3 1 py -0.25386 5 2 s 0.25184 5 1 py 0.74931 5 1 pz 0.27321 9 1 s -0.32211 1.4 1.80426 -0.39539 3 1 px 0.53937 5 1 px 0.67577 2.4 0.45415 0.05549 3 1 px 0.77346 5 1 px -0.65664 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 ============================= 2200 20 0.93962985 2200 02 -0.14423105 2020 20 -0.13778074 2bb0 aa 0.09780843 2aa0 bb 0.09780843 2ab0 ab -0.07924286 2ba0 ba -0.07924286 a20a bb 0.06581073 b20b aa 0.06581073 baab 20 -0.06031069 abba 20 -0.06031069 Energy: -262.85613696 CI Coefficients of symmetry 3 ============================= 2a00 2a 0.82232946 22a0 a0 0.42148773 aba0 2a -0.14923326 2aba a0 -0.13630606 aaa0 2b 0.11952503 a200 a2 -0.11295008 220a 0a -0.10719196 2aaa b0 0.10492516 baa0 2a 0.07431099 2aab a0 0.07137679 2a20 0a -0.06140514 aa0a b2 0.05874964 0a20 2a -0.05731326 2a02 0a -0.05499221 Energy: -262.66873030 ********************************************************************************************************************************** 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 * 62.46 12.98 49.36 0.01 REAL TIME * 72.54 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: 77 conf 95 CSFs N elec internal: 8673 conf 17815 CSFs N-1 el internal: 11646 conf 40362 CSFs N-2 el internal: 7608 conf 40722 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: 12 ( 7 0 5 0 ) Number of active orbitals: 6 ( 0 4 0 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: 4.90 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 -262.85613696 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.57D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions: 40362 Number of internal configurations: 7705 Number of singly external configurations: 2617886 Number of doubly external configurations: 4851392 Total number of contracted configurations: 7476983 Total number of uncontracted configurations: 646197163 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.70D-02 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06154777 Zeroth-order valence energy: -21.56065314 Zeroth-order total energy: -134.37066069 First-order energy: -128.48547627 Diagonal Coupling coefficients finished. Storage: 4067578 words, CPU-Time: 0.10 seconds. Energy denominators for pairs finished in 0 passes. Storage: 516931 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 1.06559759 -0.01967928 -262.87581624 -0.01967928 -0.87499648 0.66D-01 0.17D+00 8.16 2 1 1 1.23603612 -0.94737955 -263.80351651 -0.92770027 0.00131104 0.60D-04 0.14D-03 12.68 3 1 1 1.23541583 -0.94772967 -263.80386663 -0.00035012 -0.00040696 0.76D-06 0.15D-06 17.25 4 1 1 1.23547067 -0.94774815 -263.80388511 -0.00001848 0.00000484 0.12D-08 0.29D-08 21.77 5 1 1 1.23546971 -0.94774785 -263.80388480 0.00000030 -0.00000158 0.26D-10 0.61D-11 26.28 6 1 1 1.23546989 -0.94774789 -263.80388485 -0.00000005 0.00000002 0.78D-13 0.14D-12 30.92 Energies without level shift correction: 6 1 1 1.23546989 -0.87710693 -263.73324388 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00499426 0.00235047 Space S -0.16274816 0.06448417 Space P -0.70936450 0.16863525 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.6% S 6.6% 3.7% P 0.3% 60.1% 2.4% Initialization: 22.9% Other: 1.6% Total CPU: 30.9 seconds ===================================== gnormi= 1.00235047 gnorms= 0.06448417 gnormp= 0.16863525 gnorm= 1.23546989 ecorri= -0.00499426 ecorrs= -0.16274816 ecorrp= -0.70936450 ecorr= -0.94774789 Reference coefficients greater than 0.0500000 ============================================= 222222222002222220 0.9396298 22222222//022222\\ 0.1694089 222222222002222202 -0.1442309 222222220202222220 -0.1377813 2222222/20/22222\\ 0.1139876 2222222/\/\2222220 0.1022535 22222222/\022222/\ -0.0606776 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 0.00235047 -0.00499426 0.93695489 Singles 0.06448417 -0.16274816 -0.35171134 Pairs 0.16863525 -0.70936449 -1.53299144 Total 1.23546989 -0.87710691 -0.94774789 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85613696 Nuclear energy 209.25154022 Kinetic energy 263.11760715 One electron energy -769.22978266 Two electron energy 296.17435759 Virial quotient -1.00260825 Correlation energy -0.94774789 !RSPT2 STATE 1.1 Energy -263.803884850564 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.91919756 Dipole moment /Debye 0.00000000 0.00000000 -2.33621413 !RSPT expec <1.1|H|1.1> -263.637381947210 Correlation energy -0.96520465 !RSPT3 STATE 1.1 Energy -263.821341610245 ********************************************************************************************************************************** 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 * 186.60 124.14 12.98 49.36 0.01 REAL TIME * 199.66 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: 3 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 64 conf 96 CSFs N elec internal: 8407 conf 26691 CSFs N-1 el internal: 11334 conf 68646 CSFs N-2 el internal: 6545 conf 72377 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 6 ( 0 4 0 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 -262.66873030 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.42D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 68646 Number of internal configurations: 11611 Number of singly external configurations: 4430898 Number of doubly external configurations: 4851392 Total number of contracted configurations: 9293901 Total number of uncontracted configurations: 1148076743 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.70D-02 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06154777 Zeroth-order valence energy: -20.95068470 Zeroth-order total energy: -133.76069225 First-order energy: -128.90803805 Diagonal Coupling coefficients finished. Storage: 4517646 words, CPU-Time: 0.14 seconds. Energy denominators for pairs finished in 0 passes. Storage: 602388 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 1.07602851 -0.02280855 -262.69153886 -0.02280855 -0.88918982 0.76D-01 0.17D+00 1.95 2 1 1 1.25133352 -0.96558325 -263.63431355 -0.94277469 0.00123783 0.90D-04 0.15D-03 9.12 3 1 1 1.25076439 -0.96598361 -263.63471391 -0.00040037 -0.00041029 0.13D-05 0.27D-06 15.95 4 1 1 1.25084261 -0.96600984 -263.63474014 -0.00002623 0.00000654 0.37D-08 0.67D-08 22.92 5 1 1 1.25084213 -0.96600972 -263.63474002 0.00000012 -0.00000214 0.11D-09 0.21D-10 30.10 6 1 1 1.25084251 -0.96600983 -263.63474013 -0.00000011 0.00000004 0.46D-12 0.82D-12 37.54 Energies without level shift correction: 6 1 1 1.25084251 -0.89075707 -263.55948738 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00453716 0.00226560 Space S -0.16639527 0.07483867 Space P -0.71982464 0.17373824 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.2% S 7.4% 7.4% P 0.2% 77.2% 1.9% Initialization: 1.0% Other: 1.6% Total CPU: 37.5 seconds ===================================== gnormi= 1.00226560 gnorms= 0.07483867 gnormp= 0.17373824 gnorm= 1.25084251 ecorri= -0.00453716 ecorrs= -0.16639527 ecorrp= -0.71982464 ecorr= -0.96600983 Reference coefficients greater than 0.0500000 ============================================= 22222222/00222222/ 0.8223294 222222222/022222/0 0.4214877 2222222/\/0222222/ -0.1580696 2222222///0222222\ 0.1380156 22222222//\22222/0 0.1302541 22222222///22222\0 0.1211570 2222222/20022222/2 -0.1129500 2222222220/222220/ -0.1071916 22222222/\/22222/0 -0.0681020 2222222//0/22222\2 0.0678382 22222222/20222220/ -0.0614051 22222220/20222222/ -0.0573137 22222222/02222220/ -0.0549919 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00226560 -0.00453716 0.95616887 Singles 0.07483867 -0.16639527 -0.36090528 Pairs 0.17373824 -0.71982463 -1.56127342 Total 1.25084251 -0.89075705 -0.96600983 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.66873030 Nuclear energy 209.25154022 Kinetic energy 263.49352504 One electron energy -769.02296278 Two electron energy 296.13668243 Virial quotient -1.00053593 Correlation energy -0.96600983 !RSPT2 STATE 1.3 Energy -263.634740129974 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.96823447 Dipole moment /Debye 0.00000000 0.00000000 -2.46084536 !RSPT expec <1.3|H|1.3> -263.444182972030 Correlation energy -0.96996915 !RSPT3 STATE 1.3 Energy -263.638699454370 ********************************************************************************************************************************** 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 * 367.95 181.35 124.14 12.98 49.36 0.01 REAL TIME * 383.99 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: 77 conf 95 CSFs N elec internal: 8673 conf 17815 CSFs N-1 el internal: 11646 conf 40362 CSFs N-2 el internal: 7608 conf 40722 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: 12 ( 7 0 5 0 ) Number of active orbitals: 6 ( 0 4 0 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 -262.85613696 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.57D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions: 40362 Number of internal configurations: 7705 Number of singly external configurations: 2617886 Number of doubly external configurations: 4851392 Total number of contracted configurations: 7476983 Total number of uncontracted configurations: 646197163 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.70D-02 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06154777 Zeroth-order valence energy: -14.17592489 Zeroth-order total energy: -126.98593244 First-order energy: -135.87020451 Diagonal Coupling coefficients finished. Storage: 4067578 words, CPU-Time: 0.39 seconds. Energy denominators for pairs finished in 0 passes. Storage: 516931 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 1.06203166 -0.01860950 -262.87474645 -0.01860950 -0.87004879 0.62D-01 0.17D+00 2.23 2 1 1 1.23159393 -0.94113963 -263.79727659 -0.92253013 0.00125019 0.52D-04 0.13D-03 6.92 3 1 1 1.23099928 -0.94146637 -263.79760333 -0.00032674 -0.00038301 0.65D-06 0.13D-06 11.29 4 1 1 1.23105066 -0.94148363 -263.79762058 -0.00001725 0.00000437 0.10D-08 0.24D-08 15.90 5 1 1 1.23104978 -0.94148335 -263.79762030 0.00000028 -0.00000143 0.20D-10 0.52D-11 20.75 6 1 1 1.23104994 -0.94148339 -263.79762035 -0.00000004 0.00000002 0.62D-13 0.11D-12 25.60 Energies without level shift correction: 6 1 1 1.23104994 -0.87216841 -263.72830537 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00486709 0.00221411 Space S -0.15918508 0.06103176 Space P -0.70811624 0.16780407 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.5% S 8.0% 4.5% P 0.7% 74.8% 2.9% Initialization: 2.6% Other: 1.9% Total CPU: 25.6 seconds ===================================== gnormi= 1.00221411 gnorms= 0.06103176 gnormp= 0.16780407 gnorm= 1.23104994 ecorri= -0.00486709 ecorrs= -0.15918508 ecorrp= -0.70811624 ecorr= -0.94148339 Reference coefficients greater than 0.0500000 ============================================= 222222222002222220 0.9396298 22222222//022222\\ 0.1694089 222222222002222202 -0.1442309 222222220202222220 -0.1377813 2222222/20/22222\\ 0.1139876 2222222/\/\2222220 0.1022535 22222222/\022222/\ -0.0606776 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 0.00221411 -0.00486709 0.93097557 Singles 0.06103176 -0.15918508 -0.34367241 Pairs 0.16780407 -0.70811622 -1.52878656 Total 1.23104994 -0.87216839 -0.94148339 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85613696 Nuclear energy 209.25154022 Kinetic energy 263.11505409 One electron energy -769.24108642 Two electron energy 296.19192585 Virial quotient -1.00259417 Correlation energy -0.94148339 !RSPT2 STATE 1.1 Energy -263.797620348107 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.91938003 Dipole moment /Debye 0.00000000 0.00000000 -2.33667790 !RSPT expec <1.1|H|1.1> -263.640203925779 Correlation energy -0.96522559 !RSPT3 STATE 1.1 Energy -263.821362544719 ********************************************************************************************************************************** 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 * 491.12 123.17 181.35 124.14 12.98 49.36 0.01 REAL TIME * 509.36 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) 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: 3 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 64 conf 96 CSFs N elec internal: 8407 conf 26691 CSFs N-1 el internal: 11334 conf 68646 CSFs N-2 el internal: 6545 conf 72377 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 6 ( 0 4 0 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 -262.66873030 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.42D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 68646 Number of internal configurations: 11611 Number of singly external configurations: 4430898 Number of doubly external configurations: 4851392 Total number of contracted configurations: 9293901 Total number of uncontracted configurations: 1148076743 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.70D-02 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06154777 Zeroth-order valence energy: -13.85751385 Zeroth-order total energy: -126.66752141 First-order energy: -136.00120890 Diagonal Coupling coefficients finished. Storage: 4517646 words, CPU-Time: 0.14 seconds. Energy denominators for pairs finished in 0 passes. Storage: 602388 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 1.06264529 -0.01879359 -262.68752389 -0.01879359 -0.87294238 0.63D-01 0.17D+00 1.99 2 1 1 1.23473060 -0.94445067 -263.61318097 -0.92565708 0.00110853 0.64D-04 0.11D-03 10.09 3 1 1 1.23417465 -0.94476402 -263.61349433 -0.00031335 -0.00034107 0.74D-06 0.18D-06 17.55 4 1 1 1.23423933 -0.94478543 -263.61351573 -0.00002141 0.00000478 0.16D-08 0.34D-08 24.87 5 1 1 1.23423874 -0.94478525 -263.61351555 0.00000019 -0.00000152 0.37D-10 0.86D-11 32.21 6 1 1 1.23423900 -0.94478532 -263.61351562 -0.00000007 0.00000002 0.11D-12 0.23D-12 40.01 Energies without level shift correction: 6 1 1 1.23423900 -0.87451362 -263.54324392 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00424130 0.00195207 Space S -0.15521811 0.06174280 Space P -0.71505422 0.17054413 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.0% S 6.9% 7.0% P 0.2% 78.4% 1.8% Initialization: 1.0% Other: 1.5% Total CPU: 40.0 seconds ===================================== gnormi= 1.00195207 gnorms= 0.06174280 gnormp= 0.17054413 gnorm= 1.23423900 ecorri= -0.00424130 ecorrs= -0.15521811 ecorrp= -0.71505422 ecorr= -0.94478532 Reference coefficients greater than 0.0500000 ============================================= 22222222/00222222/ 0.8223294 222222222/022222/0 0.4214877 2222222/\/0222222/ -0.1580696 2222222///0222222\ 0.1380156 22222222//\22222/0 0.1302541 22222222///22222\0 0.1211570 2222222/20022222/2 -0.1129500 2222222220/222220/ -0.1071916 22222222/\/22222/0 -0.0681020 2222222//0/22222\2 0.0678382 22222222/20222220/ -0.0614051 22222220/20222222/ -0.0573137 22222222/02222220/ -0.0549919 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00195207 -0.00424129 0.93562109 Singles 0.06174280 -0.15521810 -0.33538137 Pairs 0.17054413 -0.71505421 -1.54502504 Total 1.23423900 -0.87451361 -0.94478532 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.66873030 Nuclear energy 209.25154022 Kinetic energy 263.50680590 One electron energy -769.07933526 Two electron energy 296.21427941 Virial quotient -1.00040496 Correlation energy -0.94478532 !RSPT2 STATE 1.3 Energy -263.613515623562 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.98062228 Dipole moment /Debye 0.00000000 0.00000000 -2.49232996 !RSPT expec <1.3|H|1.3> -263.452895937949 Correlation energy -0.96784780 !RSPT3 STATE 1.3 Energy -263.636578104056 ********************************************************************************************************************************** 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 * 676.87 185.75 123.17 181.35 124.14 12.98 49.36 0.01 REAL TIME * 697.64 SEC DISK USED * 9.51 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.636578104056 RS3 RS3 RS3 RS3 MULTI -263.63657810 -263.82136254 -263.63869945 -263.82134161 -262.66873030 ********************************************************************************************************************************** Molpro calculation terminated