Working directory : /state/partition1/1195125/molpro.mAAY1fVUwn/ Global scratch directory : /state/partition1/1195125/molpro.mAAY1fVUwn/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195125/molpro.mAAY1fVUwn/ id : irsamc Nodes nprocs compute-14-4.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.01 sec ***,pyrrole, CASPT3(6,5)/aug-cc-pVTZ 1A1 and triplet 1A1,2A1 calculation memory,2000,m file,2,pyrr_sa3cas5_avtz_3a1.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 2.11924634 0.62676569 C 0.00000000 -2.11924634 0.62676569 C 0.00000000 1.34568862 -1.85506908 C 0.00000000 -1.34568862 -1.85506908 N 0.00000000 0.00000000 2.10934391 H 0.00000000 0.00000000 4.00257355 H 0.00000000 3.97648410 1.44830201 H 0.00000000 -3.97648410 1.44830201 H 0.00000000 2.56726559 -3.47837232 H 0.00000000 -2.56726559 -3.47837232} BASIS=AVTZ INT {MULTI occ,9,3,6,2 closed,9,0,6,0 wf,36,1,0 wf,36,1,2 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,36,1,0} {RS3,shift=0.3 wf,36,1,2} {RS3,shift=0.3 wf,36,1,2 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,36,1,0} {RS3,shift=0.3,ipea=0.25 wf,36,1,2} {RS3,shift=0.3,ipea=0.25 wf,36,1,2 state,1,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * pyrrole, CASPT3(6,5)/aug-cc-pVTZ 1A1 and triplet 1A1,2A1 calculation 64 bit serial version DATE: 13-Jan-22 TIME: 09:03:50 ********************************************************************************************************************************** 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 pyrr_sa3cas5_avtz_3a1.wfu assigned. Implementation=df Size= 20.24 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _EV = 0.03674932 _ENULL = 0.00000000 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _AMU2AU = 1822.88839000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _JOULE = 0.00000000 _HERTZ = 0.00000000 _HZ = 0.00000000 _PLANCK = 0.00000000 _TOA = 0.52917721 _TOANG = 0.52917721 _TOCM = 0.21947463D+06 CM-1 _TODEBYE = 2.54158000 _TOE = 0.00000000 _TOEV = 27.21138505 _TOHERTZ = 0.65796839D+16 HZ _TOHZ = 0.65796839D+16 HZ _TOK = 0.31577504D+06 K _TOKCAL = 627.50960000 _TOKELVIN = 0.31577504D+06 K _TOKJ = 2625.50000000 _TOKJOULE = 2625.50000000 _TOKG = 0.00000000 _ANG = 1.88972612 _ANGSTROM = 1.88972612 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 36.00000000 _PROGRAM = MULTI _DMX(2:3) = 0.00000000 0.00000000 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(1:3) = 0.72147302 0.56716882 1.53386574 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.77875663 _HOMO = 1.40000000 _EHOMO = -0.29290281 _LUMO = 10.10000000 _ELUMO = 0.17903199 _ENERGY(1:3) = -208.92787574 -208.72508558 -208.66653127 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 161.27557595 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 15-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PYRROLE/molpro.xml _PGROUP = C2v _TIME = 16:43:33 _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) = 1.45553000 1.45553000 1.45553000 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = -0.03180038 -0.03180038 -0.03180038 _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 -0.48809980 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.24 500 610 700 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 * 0.18 SEC DISK USED * 31.72 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 2.119246340 0.626765690 2 C 6.00 0.000000000 -2.119246340 0.626765690 3 C 6.00 0.000000000 1.345688620 -1.855069080 4 C 6.00 0.000000000 -1.345688620 -1.855069080 5 N 7.00 0.000000000 0.000000000 2.109343910 6 H 1.00 0.000000000 0.000000000 4.002573550 7 H 1.00 0.000000000 3.976484100 1.448302010 8 H 1.00 0.000000000 -3.976484100 1.448302010 9 H 1.00 0.000000000 2.567265590 -3.478372320 10 H 1.00 0.000000000 -2.567265590 -3.478372320 Bond lengths in Bohr (Angstrom) 1-3 2.599595232 1-5 2.586357135 1-7 2.030825946 2-4 2.599595232 2-5 2.586357135 ( 1.375646555) ( 1.368641255) ( 1.074666810) ( 1.375646555) ( 1.368641255) 2- 8 2.030825946 3- 4 2.691377240 3- 9 2.031591421 4-10 2.031591421 5- 6 1.893229640 ( 1.074666810) ( 1.424215501) ( 1.075071882) ( 1.075071882) ( 1.001853981) Bond angles 1-3-4 107.31162150 1-3-9 125.72598728 1-5-2 110.04841705 1-5-6 124.97579147 2- 4- 3 107.31162150 2- 4-10 125.72598728 2- 5- 6 124.97579147 3- 1- 5 107.66416997 3- 1- 7 131.17349374 3- 4-10 126.96239122 4- 2- 5 107.66416997 4- 2- 8 131.17349374 4-3-9 126.96239122 5-1-7 121.16233629 5-2-8 121.16233629 NUCLEAR CHARGE: 36 NUMBER OF PRIMITIVE AOS: 470 NUMBER OF SYMMETRY AOS: 415 NUMBER OF CONTRACTIONS: 345 ( 122A1 + 62B1 + 108B2 + 53A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 5 ( 3A1 + 0B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 25 ( 11A1 + 3B1 + 9B2 + 2A2 ) NUCLEAR REPULSION ENERGY 161.27557595 Eigenvalues of metric 1 0.131E-04 0.207E-04 0.378E-04 0.505E-04 0.645E-04 0.851E-04 0.123E-03 0.295E-03 2 0.943E-03 0.273E-02 0.280E-02 0.402E-02 0.529E-02 0.691E-02 0.910E-02 0.109E-01 3 0.361E-05 0.510E-05 0.813E-05 0.121E-04 0.210E-04 0.432E-04 0.778E-04 0.106E-03 4 0.236E-03 0.188E-02 0.213E-02 0.254E-02 0.320E-02 0.366E-02 0.473E-02 0.754E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2605.711 MB (compressed) written to integral file ( 60.8%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 455095713. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999644 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 536132112. AND WROTE 449114045. INTEGRALS IN 1295 RECORDS. CPU TIME: 8.74 SEC, REAL TIME: 11.60 SEC SORT2 READ 449114045. AND WROTE 455095713. INTEGRALS IN 9940 RECORDS. CPU TIME: 5.02 SEC, REAL TIME: 6.50 SEC FILE SIZES: FILE 1: 2638.5 MBYTE, FILE 4: 5431.7 MBYTE, TOTAL: 8070.1 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2236.16 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 37.50 37.37 0.01 REAL TIME * 44.15 SEC DISK USED * 7.54 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: 15 ( 9 0 6 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 325 ( 113 59 102 51 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 28 (52 determinants, 100 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=1 Number of states: 2 Number of CSFs: 21 (24 determinants, 50 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: 1908 ( 0 closed/active, 1629 closed/virtual, 0 active/active, 279 active/virtual ) Total number of variables: 2008 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 6 6 0 -208.77316420 -208.77316420 0.00000000 0.00000004 0.00000000 0.00000000 0.41E-07 4.54 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.37E-10) Final energy: -208.77316420 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99931 2.1 2.00000 0.00000 1 1 s 1.00052 3.1 2.00000 0.00000 3 1 s 1.00068 4.1 2.00000 0.00000 1 2 s 0.46895 3 4 s -0.42189 5 2 s 0.71452 5.1 2.00000 0.00000 1 1 pz -0.28429 3 2 s 0.72166 5 2 s -0.40101 6 1 s -0.30904 6.1 2.00000 0.00000 1 2 s 0.39264 3 2 s -0.41886 3 1 pz 0.30502 5 1 pz -0.49504 6 1 s -0.54070 9 1 s -0.34400 7.1 2.00000 0.00000 1 2 s 0.40832 1 1 py 0.51656 3 1 py 0.29923 5 1 pz 0.26059 7 1 s 0.65023 7 3 s -0.29274 8.1 2.00000 0.00000 1 1 pz -0.44269 3 1 pz 0.58959 5 1 pz 0.41110 6 1 s 0.40366 9 1 s -0.54626 9.1 2.00000 0.00000 1 1 pz -0.38949 3 1 py 0.80198 7 1 s -0.40633 9 1 s 0.38120 1.2 1.00000 0.00000 1 1 px 0.50025 3 1 px 0.40315 5 1 px 0.48284 2.2 1.00000 0.00000 3 1 px 0.61232 5 1 px -0.63232 3.2 1.00000 0.00000 1 1 px 0.75242 3 1 px -0.41652 5 1 px -0.56097 1.3 2.00000 0.00000 1 1 s 1.00082 2.3 2.00000 0.00000 3 1 s 1.00026 3.3 2.00000 0.00000 1 2 s 0.78109 3 2 s 0.38983 5 1 py 0.32097 7 1 s 0.31561 7 3 s -0.26912 4.3 2.00000 0.00000 1 4 s 0.39616 1 1 pz 0.47860 3 2 s -0.57862 3 1 py -0.26203 5 1 py 0.40587 9 1 s -0.44652 9 3 s 0.32443 5.3 2.00000 0.00000 1 1 py 0.66243 5 1 py -0.47496 7 1 s 0.70341 7 3 s -0.45180 6.3 2.00000 0.00000 1 1 pz -0.49905 3 4 s -0.30158 3 5 s -0.33416 3 1 pz 0.64528 9 1 s -0.66827 9 3 s 0.35680 1.4 1.00000 0.00000 1 1 px 0.73528 3 1 px 0.47757 2.4 1.00000 0.00000 1 1 px -0.58755 1 4 px -0.26507 3 1 px 0.81860 3 3 px 0.31299 3 4 px 0.49360 CI Coefficients of symmetry 1 (Singlet) ======================================= 220 20 0.96825191 222 00 -0.12455467 202 20 -0.07678345 220 02 -0.07463257 200 22 -0.06627765 2ab ba -0.06117930 2ba ab -0.06117930 2ba ba 0.05678417 2ab ab 0.05678417 Energy: -208.92787574 CI Coefficients of symmetry 1 (Triplet) ======================================= 2aa 20 -0.67076816 0.70156877 220 aa 0.67263088 0.65540360 a2a 20 -0.18000476 -0.20641650 2ab aa 0.11353706 -0.04060026 a2a ba 0.10710526 -0.00527889 2ba aa -0.06543921 0.09352594 2aa ab -0.09281652 -0.06393429 2aa 02 0.08694303 -0.07429450 202 aa -0.07761570 -0.07356158 b2a aa -0.06139538 -0.00585501 a2a 02 0.05111809 0.02362548 Energy: -208.72508558 -208.66653126 Results for state 1.1 Singlet ============================= !MCSCF STATE 1.1 Singlet Energy -208.927875742861 Nuclear energy 161.27557595 Kinetic energy 208.73382597 One electron energy -601.38486357 Two electron energy 231.18141188 Virial ratio 2.00092965 !MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 0.72147299 Dipole moment /Debye 0.00000000 0.00000000 1.83368133 Results for state 1.1 Triplet ============================= !MCSCF STATE 1.1 Triplet Energy -208.725085584255 Nuclear energy 161.27557595 Kinetic energy 209.11539150 One electron energy -600.86475789 Two electron energy 230.86409635 Virial ratio 1.99813354 !MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 0.56716877 Dipole moment /Debye 0.00000000 0.00000000 1.44150481 Results for state 2.1 Triplet ============================= !MCSCF STATE 2.1 Triplet Energy -208.666531262779 Nuclear energy 161.27557595 Kinetic energy 208.86346089 One electron energy -600.48148514 Two electron energy 230.53937792 Virial ratio 1.99905714 !MCSCF STATE 2.1 Triplet Dipole moment 0.00000000 0.00000000 1.53386573 Dipole moment /Debye 0.00000000 0.00000000 3.89844246 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 Singlet|DMZ|1.1 Singlet> 0.721472992594 au = 1.833681328516 Debye !MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> 0.567168774852 au = 1.441504814789 Debye !MCSCF expec <2.1 Triplet|DMZ|2.1 Triplet> 1.533865727627 au = 3.898442456022 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.62443 5 1 s 0.99931 2.1 2.00000 -11.24187 1 1 s 1.00052 3.1 2.00000 -11.19931 3 1 s 1.00068 4.1 2.00000 -1.30273 1 2 s 0.46895 3 4 s -0.42189 5 2 s 0.71452 5.1 2.00000 -1.04292 1 1 pz -0.28429 3 2 s 0.72166 5 2 s -0.40101 6 1 s -0.30904 6.1 2.00000 -0.79899 1 2 s 0.39264 3 2 s -0.41886 3 1 pz 0.30502 5 1 pz -0.49504 6 1 s -0.54070 9 1 s -0.34400 7.1 2.00000 -0.73610 1 2 s 0.40832 1 1 py 0.51656 3 1 py 0.29923 5 1 pz 0.26059 7 1 s 0.65023 7 3 s -0.29274 8.1 2.00000 -0.59452 1 1 pz -0.44269 3 1 pz 0.58959 5 1 pz 0.41110 6 1 s 0.40366 9 1 s -0.54626 9.1 2.00000 -0.52362 1 1 pz -0.38949 3 1 py 0.80198 7 1 s -0.40633 9 1 s 0.38120 1.2 1.94677 -0.55376 1 1 px 0.47477 3 1 px 0.30305 5 1 px 0.59434 2.2 1.65237 -0.30339 3 1 px 0.67186 5 1 px -0.54142 3.2 0.40436 0.13729 1 1 px 0.76283 3 1 px -0.40953 5 1 px -0.54888 1.3 2.00000 -11.24190 1 1 s 1.00082 2.3 2.00000 -11.19832 3 1 s 1.00026 3.3 2.00000 -0.97772 1 2 s 0.78109 3 2 s 0.38983 5 1 py 0.32097 7 1 s 0.31561 7 3 s -0.26912 4.3 2.00000 -0.76935 1 4 s 0.39616 1 1 pz 0.47860 3 2 s -0.57862 3 1 py -0.26203 5 1 py 0.40587 9 1 s -0.44652 9 3 s 0.32443 5.3 2.00000 -0.58489 1 1 py 0.66243 5 1 py -0.47496 7 1 s 0.70341 7 3 s -0.45180 6.3 2.00000 -0.54474 1 1 pz -0.49905 3 4 s -0.30158 3 5 s -0.33416 3 1 pz 0.64528 9 1 s -0.66827 9 3 s 0.35680 1.4 1.64438 -0.25860 1 1 px 0.75060 3 1 px 0.45570 2.4 0.35211 0.19497 1 1 px -0.56785 1 4 px -0.26408 3 1 px 0.83098 3 3 px 0.31423 3 4 px 0.49448 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 (Singlet) ======================================= 220 20 0.96882431 222 00 -0.12455467 200 22 -0.07756676 220 02 -0.07505580 202 20 -0.06960139 2ba ab -0.06819495 2ab ba -0.06819495 2ab ab 0.05625945 2ba ba 0.05625945 Energy: -208.92787574 CI Coefficients of symmetry 1 (Triplet) ======================================= 2aa 20 0.68633215 0.65751261 220 aa -0.67154646 0.65519405 a2a 20 0.06105305 -0.32289820 2aa ab 0.11964539 -0.03726913 2ab aa -0.11272527 -0.04519411 a2a ba -0.10061771 0.00242017 2ba aa 0.07565076 0.09093772 2aa 02 -0.08945653 -0.07039605 202 aa 0.08465077 -0.06251129 2aa ba -0.08257087 -0.00847448 b2a aa 0.06464229 -0.03645811 ba2 aa 0.02632992 0.05020346 Energy: -208.72508558 -208.66653126 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2310.61 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 45.78 8.28 37.37 0.01 REAL TIME * 53.09 SEC DISK USED * 7.54 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 36 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 25 conf 28 CSFs N elec internal: 1170 conf 1725 CSFs N-1 el internal: 2151 conf 5475 CSFs N-2 el internal: 1930 conf 7815 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 325 ( 113 59 102 51 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 3.40 sec, npass= 1 Memory used: 4.06 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -208.92787574 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.48D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 5475 Number of internal configurations: 679 Number of singly external configurations: 351069 Number of doubly external configurations: 3008001 Total number of contracted configurations: 3359749 Total number of uncontracted configurations: 109445356 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70889667 Zeroth-order valence energy: -17.87845082 Zeroth-order total energy: -108.31177154 First-order energy: -100.61610420 Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 315097 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 1.04712897 -0.01413869 -208.94201443 -0.01413869 -0.75637200 0.47D-01 0.16D+00 5.01 2 1 1 1.20754827 -0.81447912 -209.74235486 -0.80034042 0.00192666 0.64D-04 0.91D-04 5.44 3 1 1 1.20544591 -0.81419299 -209.74206873 0.00028613 -0.00021545 0.35D-06 0.11D-06 5.87 4 1 1 1.20552598 -0.81421788 -209.74209363 -0.00002490 0.00000603 0.60D-09 0.12D-08 6.30 5 1 1 1.20552265 -0.81421689 -209.74209263 0.00000100 -0.00000062 0.91D-11 0.20D-11 6.74 6 1 1 1.20552281 -0.81421694 -209.74209268 -0.00000005 0.00000002 0.19D-13 0.48D-13 7.16 Energies without level shift correction: 6 1 1 1.20552281 -0.75256009 -209.68043584 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00183523 0.00082469 Space S -0.11070062 0.04538703 Space P -0.64002425 0.15931109 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.4% S 2.0% 1.3% P 0.3% 19.3% 5.7% Initialization: 68.9% Other: 2.2% Total CPU: 7.2 seconds ===================================== gnormi= 1.00082469 gnorms= 0.04538703 gnormp= 0.15931109 gnorm= 1.20552281 ecorri= -0.00183523 ecorrs= -0.11070062 ecorrp= -0.64002425 ecorr= -0.81421694 Reference coefficients greater than 0.0500000 ============================================= 222222220222220 0.9688243 222222222222200 -0.1245545 2222222/\2222/\ 0.1244545 222222200222222 -0.0775666 222222/2/2222\\ 0.0754528 222222220222202 -0.0750556 222222202222220 -0.0696017 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 0.00082469 -0.00183523 0.81024576 Singles 0.04538703 -0.11070062 -0.23954052 Pairs 0.15931109 -0.64002425 -1.38492218 Total 1.20552281 -0.75256009 -0.81421694 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.92787574 Nuclear energy 161.27557595 Kinetic energy 209.17779062 One electron energy -600.85257751 Two electron energy 229.83490888 Virial quotient -1.00269771 Correlation energy -0.81421694 !RSPT2 STATE 1.1 Energy -209.742092679887 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.75086229 Dipole moment /Debye 0.00000000 0.00000000 1.90837657 !RSPT expec <1.1|H|1.1> -209.618278816645 Correlation energy -0.83229665 !RSPT3 STATE 1.1 Energy -209.760172391421 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2310.61 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 67.93 22.15 8.28 37.37 0.01 REAL TIME * 76.50 SEC DISK USED * 7.54 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Triplet Number of electrons: 36 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 15 conf 21 CSFs N elec internal: 1110 conf 2220 CSFs N-1 el internal: 2031 conf 8499 CSFs N-2 el internal: 1290 conf 12125 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 325 ( 113 59 102 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -208.72508558 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-01 Number of N-2 electron functions: 225 Number of N-1 electron functions: 8499 Number of internal configurations: 850 Number of singly external configurations: 543057 Number of doubly external configurations: 3008001 Total number of contracted configurations: 3551908 Total number of uncontracted configurations: 169611954 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.20D-01 FXMAX= 0.27D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70889667 Zeroth-order valence energy: -17.42827818 Zeroth-order total energy: -107.86159890 First-order energy: -100.86348669 Diagonal Coupling coefficients finished. Storage: 627771 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 320212 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 1.05569040 -0.01670712 -208.74179270 -0.01670712 -0.76729169 0.56D-01 0.17D+00 0.20 2 1 1 1.22234308 -0.83180689 -209.55689247 -0.81509977 0.00132473 0.11D-03 0.91D-04 0.78 3 1 1 1.22142467 -0.83191100 -209.55699658 -0.00010411 -0.00016973 0.88D-06 0.39D-06 1.36 4 1 1 1.22156465 -0.83195454 -209.55704012 -0.00004354 0.00000576 0.10D-07 0.44D-08 1.94 5 1 1 1.22156100 -0.83195346 -209.55703904 0.00000108 -0.00000083 0.18D-09 0.56D-10 2.52 6 1 1 1.22156155 -0.83195362 -209.55703920 -0.00000016 0.00000005 0.36D-11 0.10D-11 3.10 7 1 1 1.22156153 -0.83195362 -209.55703920 0.00000000 -0.00000001 0.76D-13 0.19D-13 3.68 Energies without level shift correction: 7 1 1 1.22156153 -0.76548516 -209.49057074 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00147945 0.00074136 Space S -0.11283110 0.05426932 Space P -0.65117461 0.16655086 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.8% S 6.5% 6.5% P 0.5% 65.2% 12.2% Initialization: 3.0% Other: 5.2% Total CPU: 3.7 seconds ===================================== gnormi= 1.00074136 gnorms= 0.05426932 gnormp= 0.16655086 gnorm= 1.22156153 ecorri= -0.00147945 ecorrs= -0.11283110 ecorrp= -0.65117461 ecorr= -0.83195362 Reference coefficients greater than 0.0500000 ============================================= 2222222//222220 0.6863323 2222222202222// -0.6715464 2222222//2222/\ 0.1381545 2222222/\2222// -0.1332018 222222/2/2222\/ -0.1112836 2222222//222202 -0.0894564 2222222022222// 0.0846504 222222/2/222220 0.0610529 2222222//2222\/ -0.0522833 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 0.00074136 -0.00147945 0.82873779 Singles 0.05426932 -0.11283110 -0.24525686 Pairs 0.16655086 -0.65117461 -1.41543455 Total 1.22156153 -0.76548515 -0.83195362 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.72508558 Nuclear energy 161.27557595 Kinetic energy 209.57686143 One electron energy -600.45041365 Two electron energy 229.61779850 Virial quotient -0.99990542 Correlation energy -0.83195362 !RSPT2 STATE 1.1 Energy -209.557039200159 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.65615627 Dipole moment /Debye 0.00000000 0.00000000 1.66767366 !RSPT expec <1.1|H|1.1> -209.409854695834 Correlation energy -0.83648761 !RSPT3 STATE 1.1 Energy -209.561573193700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2310.61 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 88.67 20.74 22.15 8.28 37.37 0.01 REAL TIME * 98.24 SEC DISK USED * 7.54 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Triplet Number of electrons: 36 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 15 conf 21 CSFs N elec internal: 1110 conf 2220 CSFs N-1 el internal: 2031 conf 8499 CSFs N-2 el internal: 1290 conf 12125 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 325 ( 113 59 102 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -208.66653126 1 -208.72508558 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-01 Number of N-2 electron functions: 225 Number of N-1 electron functions: 8499 Number of internal configurations: 850 Number of singly external configurations: 543057 Number of doubly external configurations: 3008001 Total number of contracted configurations: 3551908 Total number of uncontracted configurations: 169611954 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.31D-01 FXMAX= 0.44D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70889667 Zeroth-order valence energy: -17.66402909 Zeroth-order total energy: -108.09734981 First-order energy: -100.56918145 Diagonal Coupling coefficients finished. Storage: 627771 words, CPU-Time: 0.02 seconds. Energy denominators for pairs finished in 0 passes. Storage: 320212 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 1.07688512 -0.02306554 -208.68959680 -0.02306554 -0.79192849 0.77D-01 0.17D+00 0.23 2 1 2 1.24318104 -0.86431915 -209.53085041 -0.84125361 0.00166658 0.20D-03 0.15D-03 0.81 3 1 2 1.24281036 -0.86479665 -209.53132791 -0.00047750 -0.00026818 0.41D-05 0.87D-06 1.38 4 1 2 1.24301723 -0.86486212 -209.53139338 -0.00006547 0.00001115 0.55D-07 0.16D-07 1.96 5 1 2 1.24301916 -0.86486274 -209.53139401 -0.00000063 -0.00000207 0.23D-08 0.31D-09 2.55 6 1 2 1.24302009 -0.86486302 -209.53139429 -0.00000028 0.00000013 0.42D-10 0.91D-11 3.13 Energies without level shift correction: 6 1 2 1.24302009 -0.79195700 -209.45848826 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00186971 0.00095097 Space S -0.13950135 0.07479067 Space P -0.65058594 0.16727845 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.9% S 6.4% 6.7% P 0.6% 63.3% 11.8% Initialization: 3.8% Other: 5.4% Total CPU: 3.1 seconds ===================================== gnormi= 1.00095097 gnorms= 0.07479067 gnormp= 0.16727845 gnorm= 1.24302009 ecorri= -0.00186971 ecorrs= -0.13950135 ecorrp= -0.65058594 ecorr= -0.86486302 Reference coefficients greater than 0.0500000 ============================================= 2222222//222220 0.6575126 2222222202222// 0.6551941 222222/2/222220 -0.3228981 2222222/\2222// -0.0962598 2222222//222202 -0.0703959 2222222022222// -0.0625110 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00095097 -0.00186971 0.86077930 Singles 0.07479067 -0.13950133 -0.30468712 Pairs 0.16727845 -0.65058590 -1.42095520 Total 1.24302009 -0.79195694 -0.86486302 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.66653126 Nuclear energy 161.27557595 Kinetic energy 209.40847432 One electron energy -600.04315619 Two electron energy 229.23618595 Virial quotient -1.00058699 Correlation energy -0.86486302 !RSPT2 STATE 2.1 Energy -209.531394287051 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 1.41980696 Dipole moment /Debye 0.00000000 0.00000000 3.60855298 !RSPT expec <2.1|H|2.1> -209.358413229702 Correlation energy -0.86002311 !RSPT3 STATE 2.1 Energy -209.526554376591 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2310.61 500 700 610 900 950 970 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 20.24 500 610 700 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 * 108.95 20.28 20.74 22.15 8.28 37.37 0.01 REAL TIME * 119.42 SEC DISK USED * 7.54 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 36 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 25 conf 28 CSFs N elec internal: 1170 conf 1725 CSFs N-1 el internal: 2151 conf 5475 CSFs N-2 el internal: 1930 conf 7815 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 325 ( 113 59 102 51 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -208.92787574 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.48D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 5475 Number of internal configurations: 679 Number of singly external configurations: 351069 Number of doubly external configurations: 3008001 Total number of contracted configurations: 3359749 Total number of uncontracted configurations: 109445356 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70889667 Zeroth-order valence energy: -11.43848916 Zeroth-order total energy: -101.87180988 First-order energy: -107.05606587 Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 315097 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 1.04546542 -0.01363962 -208.94151537 -0.01363962 -0.75392758 0.45D-01 0.16D+00 0.21 2 1 1 1.20539301 -0.81152364 -209.73939939 -0.79788402 0.00184922 0.52D-04 0.86D-04 0.64 3 1 1 1.20334160 -0.81123447 -209.73911021 0.00028918 -0.00020506 0.30D-06 0.98D-07 1.07 4 1 1 1.20341587 -0.81125754 -209.73913328 -0.00002307 0.00000550 0.44D-09 0.10D-08 1.51 5 1 1 1.20341288 -0.81125665 -209.73913239 0.00000090 -0.00000056 0.71D-11 0.15D-11 1.94 6 1 1 1.20341303 -0.81125669 -209.73913243 -0.00000004 0.00000002 0.12D-13 0.39D-13 2.36 Energies without level shift correction: 6 1 1 1.20341303 -0.75023278 -209.67810852 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00180792 0.00079804 Space S -0.10918745 0.04387663 Space P -0.63923741 0.15873836 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.3% S 7.2% 3.4% P 0.8% 58.9% 16.5% Initialization: 5.5% Other: 6.4% Total CPU: 2.4 seconds ===================================== gnormi= 1.00079804 gnorms= 0.04387663 gnormp= 0.15873836 gnorm= 1.20341303 ecorri= -0.00180792 ecorrs= -0.10918745 ecorrp= -0.63923741 ecorr= -0.81125669 Reference coefficients greater than 0.0500000 ============================================= 222222220222220 0.9688243 222222222222200 -0.1245545 2222222/\2222/\ 0.1244545 222222200222222 -0.0775666 222222/2/2222\\ 0.0754528 222222220222202 -0.0750556 222222202222220 -0.0696017 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 0.00079804 -0.00180792 0.80734674 Singles 0.04387663 -0.10918745 -0.23613751 Pairs 0.15873836 -0.63923741 -1.38246592 Total 1.20341303 -0.75023278 -0.81125669 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.92787574 Nuclear energy 161.27557595 Kinetic energy 209.18586635 One electron energy -600.88319594 Two electron energy 229.86848756 Virial quotient -1.00264485 Correlation energy -0.81125669 !RSPT2 STATE 1.1 Energy -209.739132431389 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.74628061 Dipole moment /Debye 0.00000000 0.00000000 1.89673186 !RSPT expec <1.1|H|1.1> -209.619368111635 Correlation energy -0.83215092 !RSPT3 STATE 1.1 Energy -209.760026661435 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2310.61 500 700 610 900 950 970 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 20.24 500 610 700 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 * 126.42 17.47 20.28 20.74 22.15 8.28 37.37 0.01 REAL TIME * 137.69 SEC DISK USED * 7.54 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Triplet Number of electrons: 36 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 15 conf 21 CSFs N elec internal: 1110 conf 2220 CSFs N-1 el internal: 2031 conf 8499 CSFs N-2 el internal: 1290 conf 12125 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 325 ( 113 59 102 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -208.72508558 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-01 Number of N-2 electron functions: 225 Number of N-1 electron functions: 8499 Number of internal configurations: 850 Number of singly external configurations: 543057 Number of doubly external configurations: 3008001 Total number of contracted configurations: 3551908 Total number of uncontracted configurations: 169611954 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.20D-01 FXMAX= 0.27D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70889667 Zeroth-order valence energy: -11.32871416 Zeroth-order total energy: -101.76203488 First-order energy: -106.96305070 Diagonal Coupling coefficients finished. Storage: 627771 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 320212 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 1.04430718 -0.01329215 -208.73837774 -0.01329215 -0.75179219 0.44D-01 0.16D+00 0.21 2 1 1 1.20666408 -0.81183767 -209.53692325 -0.79854551 0.00116514 0.67D-04 0.65D-04 0.78 3 1 1 1.20575453 -0.81186928 -209.53695487 -0.00003162 -0.00012175 0.24D-06 0.20D-06 1.36 4 1 1 1.20587080 -0.81190500 -209.53699058 -0.00003572 0.00000353 0.15D-08 0.10D-08 1.95 5 1 1 1.20586744 -0.81190399 -209.53698958 0.00000101 -0.00000037 0.10D-10 0.68D-11 2.53 6 1 1 1.20586778 -0.81190410 -209.53698968 -0.00000010 0.00000002 0.82D-13 0.60D-13 3.11 7 1 1 1.20586776 -0.81190409 -209.53698968 0.00000000 -0.00000000 0.77D-15 0.35D-15 3.69 Energies without level shift correction: 7 1 1 1.20586776 -0.75014376 -209.47522935 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00135139 0.00061364 Space S -0.10362204 0.04324888 Space P -0.64517033 0.16200524 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.8% S 6.0% 6.8% P 0.8% 64.8% 13.3% Initialization: 3.3% Other: 4.3% Total CPU: 3.7 seconds ===================================== gnormi= 1.00061364 gnorms= 0.04324888 gnormp= 0.16200524 gnorm= 1.20586776 ecorri= -0.00135139 ecorrs= -0.10362204 ecorrp= -0.64517033 ecorr= -0.81190409 Reference coefficients greater than 0.0500000 ============================================= 2222222//222220 0.6863323 2222222202222// -0.6715464 2222222//2222/\ 0.1381545 2222222/\2222// -0.1332018 222222/2/2222\/ -0.1112836 2222222//222202 -0.0894564 2222222022222// 0.0846504 222222/2/222220 0.0610529 2222222//2222\/ -0.0522833 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 0.00061364 -0.00135139 0.80897878 Singles 0.04324888 -0.10362204 -0.22430676 Pairs 0.16200524 -0.64517033 -1.39657612 Total 1.20586776 -0.75014376 -0.81190409 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.72508558 Nuclear energy 161.27557595 Kinetic energy 209.57718723 One electron energy -600.48676010 Two electron energy 229.67419447 Virial quotient -0.99980820 Correlation energy -0.81190409 !RSPT2 STATE 1.1 Energy -209.536989676987 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.64055022 Dipole moment /Debye 0.00000000 0.00000000 1.62800962 !RSPT expec <1.1|H|1.1> -209.416097950894 Correlation energy -0.83326954 !RSPT3 STATE 1.1 Energy -209.558355122735 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2310.61 500 700 610 900 950 970 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 20.24 500 610 700 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 * 147.24 20.82 17.47 20.28 20.74 22.15 8.28 37.37 0.01 REAL TIME * 159.47 SEC DISK USED * 7.54 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Triplet Number of electrons: 36 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 15 conf 21 CSFs N elec internal: 1110 conf 2220 CSFs N-1 el internal: 2031 conf 8499 CSFs N-2 el internal: 1290 conf 12125 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 325 ( 113 59 102 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -208.66653126 1 -208.72508558 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-01 Number of N-2 electron functions: 225 Number of N-1 electron functions: 8499 Number of internal configurations: 850 Number of singly external configurations: 543057 Number of doubly external configurations: 3008001 Total number of contracted configurations: 3551908 Total number of uncontracted configurations: 169611954 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.31D-01 FXMAX= 0.44D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70889667 Zeroth-order valence energy: -11.56417209 Zeroth-order total energy: -101.99749281 First-order energy: -106.66903845 Diagonal Coupling coefficients finished. Storage: 627771 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 320212 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 1.05663057 -0.01698917 -208.68352043 -0.01698917 -0.77165950 0.57D-01 0.16D+00 0.23 2 1 2 1.21876381 -0.83722037 -209.50375163 -0.82023120 0.00141121 0.10D-03 0.96D-04 0.81 3 1 2 1.21836696 -0.83754684 -209.50407810 -0.00032647 -0.00016281 0.40D-06 0.35D-06 1.39 4 1 2 1.21854428 -0.83760141 -209.50413268 -0.00005458 0.00000598 0.40D-08 0.15D-08 1.97 5 1 2 1.21854332 -0.83760113 -209.50413240 0.00000028 -0.00000053 0.20D-10 0.21D-10 2.55 6 1 2 1.21854394 -0.83760132 -209.50413258 -0.00000019 0.00000003 0.34D-12 0.10D-12 3.13 Energies without level shift correction: 6 1 2 1.21854394 -0.77203814 -209.43856940 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00170066 0.00077959 Space S -0.12593292 0.05517359 Space P -0.64440456 0.16259075 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.6% S 6.4% 6.4% P 1.0% 63.9% 11.5% Initialization: 3.8% Other: 5.4% Total CPU: 3.1 seconds ===================================== gnormi= 1.00077959 gnorms= 0.05517359 gnormp= 0.16259075 gnorm= 1.21854394 ecorri= -0.00170066 ecorrs= -0.12593292 ecorrp= -0.64440456 ecorr= -0.83760132 Reference coefficients greater than 0.0500000 ============================================= 2222222//222220 0.6575126 2222222202222// 0.6551941 222222/2/222220 -0.3228981 2222222/\2222// -0.0962598 2222222//222202 -0.0703959 2222222022222// -0.0625110 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00077959 -0.00170066 0.83391114 Singles 0.05517359 -0.12593292 -0.27325484 Pairs 0.16259075 -0.64440454 -1.39825761 Total 1.21854394 -0.77203811 -0.83760132 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.66653126 Nuclear energy 161.27557595 Kinetic energy 209.42051873 One electron energy -600.14317660 Two electron energy 229.36346807 Virial quotient -1.00039926 Correlation energy -0.83760132 !RSPT2 STATE 2.1 Energy -209.504132581788 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 1.43522363 Dipole moment /Debye 0.00000000 0.00000000 3.64773567 !RSPT expec <2.1|H|2.1> -209.368739487541 Correlation energy -0.85567157 !RSPT3 STATE 2.1 Energy -209.522202829175 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2310.61 500 700 610 900 950 970 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 20.24 500 610 700 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 * 167.54 20.30 20.82 17.47 20.28 20.74 22.15 8.28 37.37 0.01 REAL TIME * 180.60 SEC DISK USED * 7.54 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -209.522202829175 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -209.52220283 -209.55835512 -209.76002666 -209.52655438 -209.56157319 -209.76017239 -208.66653126 ********************************************************************************************************************************** Molpro calculation terminated