Working directory : /state/partition1/1198727/molpro.BQWSyEXosH/ Global scratch directory : /state/partition1/1198727/molpro.BQWSyEXosH/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1198727/molpro.BQWSyEXosH/ id : irsamc Nodes nprocs compute-15-2.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 ***,propynal, CASPT3(6,6)/aug-cc-pVTZ 1Ap and triplet 1Ap calculation memory,2000,m file,2,propyn_sa2cas6_avtz_3ap.wfu GEOMTYP=xyz BOHR GEOMETRY={ 6 CC3/aug-cc-pVTZ S0 optimised geometry C -0.78051115 0.00000000 -1.38900384 C -0.17873562 0.00000000 1.27825868 C 0.23763714 0.00000000 3.52644798 O 0.80143996 0.00000000 -3.04628328 H -2.80713069 0.00000000 -1.82768750 H 0.64026209 0.00000000 5.48853193} BASIS=AVTZ INT {MULTI occ,13,4 closed,11,0 wf,28,1,0 wf,28,1,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,28,1,0} {RS3,shift=0.3 wf,28,1,2} {RS3,shift=0.3,ipea=0.25 wf,28,1,0} {RS3,shift=0.3,ipea=0.25 wf,28,1,2} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.11 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * propynal, CASPT3(6,6)/aug-cc-pVTZ 1Ap and triplet 1Ap calculation 64 bit serial version DATE: 09-Feb-22 TIME: 10:46:53 ********************************************************************************************************************************** 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 propyn_sa2cas6_avtz_3ap.wfu assigned. Implementation=df Size= 23.52 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 = 28.00000000 _PROGRAM = MULTI _DMX(1:2) = -0.58985665 -0.33037145 _DMY(2) = 0.00000000 _DMZ(1:2) = 0.82415845 0.80786984 _DMX_SCF = -0.67487614 _DMY_SCF = 0.00000000 _DMZ_SCF = 1.04000630 _HOMO = 2.20000000 _EHOMO = -0.42076703 _LUMO = 3.20000000 _ELUMO = 0.07875847 _ENERGY(1:2) = -189.70979210 -189.53759858 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 88.88682942 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 07-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PROPYNAL/molpro.xml _PGROUP = Cs _TIME = 10:11:50 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:2) = -0.11862741 -0.11862741 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 5.70443673 5.70443673 _DMX_NUC(1:2) = -0.08500670 -0.08500670 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -0.21520489 -0.21520489 _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 10 23.52 500 610 700 1000 520 2100 1001 2101 2140 2141 VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.02 REAL TIME * 0.38 SEC DISK USED * 35.00 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 O S aug-cc-pVTZ selected for orbital group 2 Library entry O P aug-cc-pVTZ selected for orbital group 2 Library entry O D aug-cc-pVTZ selected for orbital group 2 Library entry O 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 Cs ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -0.780511150 0.000000000 -1.389003840 2 C 6.00 -0.178735620 0.000000000 1.278258680 3 C 6.00 0.237637140 0.000000000 3.526447980 4 O 8.00 0.801439960 0.000000000 -3.046283280 5 H 1.00 -2.807130690 0.000000000 -1.827687500 6 H 1.00 0.640262090 0.000000000 5.488531930 Bond lengths in Bohr (Angstrom) 1-2 2.734304873 1-4 2.291101145 1-5 2.073554946 2-3 2.286421091 3-6 2.002967867 ( 1.446931827) ( 1.212398514) ( 1.097278023) ( 1.209921936) ( 1.059924950) Bond angles 1-2-3 177.77855684 2-1-4 123.61823318 2-1-5 114.92779555 2-3-6 178.89622535 4-1-5 121.45397127 NUCLEAR CHARGE: 28 NUMBER OF PRIMITIVE AOS: 322 NUMBER OF SYMMETRY AOS: 282 NUMBER OF CONTRACTIONS: 230 ( 152A' + 78A" ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" ) NUMBER OF OUTER CORE ORBITALS: 4 ( 4A' + 0A" ) NUMBER OF VALENCE ORBITALS: 18 ( 14A' + 4A" ) NUCLEAR REPULSION ENERGY 88.88682942 Eigenvalues of metric 1 0.715E-05 0.104E-04 0.285E-04 0.346E-04 0.882E-04 0.113E-03 0.243E-03 0.321E-03 2 0.368E-03 0.851E-03 0.293E-02 0.352E-02 0.512E-02 0.597E-02 0.611E-02 0.735E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 918.553 MB (compressed) written to integral file ( 55.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 179836431. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999503 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 206630301. AND WROTE 171912946. INTEGRALS IN 499 RECORDS. CPU TIME: 1.47 SEC, REAL TIME: 2.20 SEC SORT2 READ 171912946. AND WROTE 179836431. INTEGRALS IN 3504 RECORDS. CPU TIME: 1.59 SEC, REAL TIME: 2.06 SEC FILE SIZES: FILE 1: 950.1 MBYTE, FILE 4: 2093.0 MBYTE, TOTAL: 3043.1 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 816.22 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 10 23.52 500 610 700 1000 520 2100 1001 2101 2140 2141 VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 10.34 10.22 0.02 REAL TIME * 12.50 SEC DISK USED * 2.86 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: 11 ( 11 0 ) Number of active orbitals: 6 ( 2 4 ) Number of external orbitals: 213 ( 139 74 ) 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=1 Number of states: 1 Number of CSFs: 93 (113 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: 2125 ( 22 closed/active, 1529 closed/virtual, 0 active/active, 574 active/virtual ) Total number of variables: 2446 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 10 8 0 -189.62369534 -189.62369534 -0.00000000 0.00000054 0.00000000 0.00000000 0.16E-05 2.25 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.37E-10) Final energy: -189.62369534 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 0.99827 2.1 2.00000 0.00000 1 1 s 1.00054 3.1 2.00000 0.00000 2 1 s 0.86904 3 1 s 0.49406 4.1 2.00000 0.00000 2 1 s -0.49519 3 1 s 0.86976 5.1 2.00000 0.00000 1 2 s 0.42161 4 2 s 0.81505 6.1 2.00000 0.00000 2 2 s 0.69653 2 4 s -0.36629 2 5 s -0.25501 3 2 s 0.61297 3 1 pz -0.25680 7.1 2.00000 0.00000 1 2 s -0.59487 2 1 pz 0.43285 2 3 pz -0.34948 3 2 s 0.42551 3 4 s 0.26922 4 2 s 0.33240 5 1 s -0.32265 8.1 2.00000 0.00000 1 1 pz 0.28846 2 2 s 0.34376 3 2 s -0.31419 3 4 s -0.29239 3 1 pz -0.41793 4 1 px 0.34828 5 1 s -0.33979 6 1 s -0.55893 6 3 s 0.32422 9.1 2.00000 0.00000 1 1 px 0.33151 1 1 pz 0.31077 2 1 pz -0.40382 3 1 pz 0.48361 4 1 px 0.30504 4 1 pz 0.28085 5 1 s -0.34054 6 1 s 0.47457 6 3 s -0.25900 10.1 2.00000 0.00000 1 1 px 0.44642 1 1 pz -0.32860 4 2 s -0.27668 4 1 px -0.40950 4 1 pz 0.59717 5 1 s -0.29832 11.1 2.00000 0.00000 2 1 pz 0.30113 2 3 pz -0.25186 4 1 px 0.60166 4 1 pz 0.52501 5 1 s 0.47729 12.1 1.00000 0.00000 2 1 px 0.61906 3 1 px 0.62481 13.1 1.00000 0.00000 2 1 px -0.91285 3 1 px 0.90906 1.2 1.00000 0.00000 1 1 py 0.45625 2 1 py 0.49952 3 1 py 0.38771 4 1 py 0.36962 2.2 1.00000 0.00000 1 1 py -0.34698 2 1 py 0.37857 3 1 py 0.47992 4 1 py -0.59461 3.2 1.00000 0.00000 1 1 py -0.55142 2 1 py -0.27677 3 1 py 0.52570 4 1 py 0.63778 4.2 1.00000 0.00000 1 1 py 0.66671 2 1 py -0.81231 3 1 py 0.64527 4 1 py -0.45032 CI Coefficients of symmetry 1 (Singlet) ======================================= 20 2200 0.94207161 20 2020 -0.15437533 02 2200 -0.13190620 20 baab -0.08299616 20 abba -0.08299616 20 0220 -0.08183949 20 abab 0.06426897 20 baba 0.06426897 20 0202 -0.05836741 20 2002 -0.05479491 Energy: -189.70979211 CI Coefficients of symmetry 1 (Triplet) ======================================= 20 2aa0 0.91770330 20 a20a 0.27934095 02 2aa0 -0.14122857 aa 2200 0.11017453 20 a02a -0.10229979 20 0aa2 -0.07933925 20 aa20 -0.07241554 20 20aa -0.07019462 Energy: -189.53759857 Results for state 1.1 Singlet ============================= !MCSCF STATE 1.1 Singlet Energy -189.709792105987 Nuclear energy 88.88682942 Kinetic energy 189.53511279 One electron energy -433.30163043 Two electron energy 154.70500890 Virial ratio 2.00092162 !MCSCF STATE 1.1 Singlet Dipole moment -0.58985689 0.00000000 0.82415914 Dipole moment /Debye -1.49916847 0.00000000 2.09466638 Results for state 1.1 Triplet ============================= !MCSCF STATE 1.1 Triplet Energy -189.537598569789 Nuclear energy 88.88682942 Kinetic energy 189.83450925 One electron energy -433.04661893 Two electron energy 154.62219094 Virial ratio 1.99843595 !MCSCF STATE 1.1 Triplet Dipole moment -0.33037211 0.00000000 0.80787243 Dipole moment /Debye -0.83966714 0.00000000 2.05327241 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|DMX|1.1 Singlet> -0.589856886523 au = -1.499168465649 Debye !MCSCF expec <1.1 Triplet|DMX|1.1 Triplet> -0.330372108038 au = -0.839667142348 Debye !MCSCF expec <1.1 Singlet|DMZ|1.1 Singlet> 0.824159135944 au = 2.094666376732 Debye !MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> 0.807872429076 au = 2.053272408291 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.60238 4 1 s 0.99827 2.1 2.00000 -11.32507 1 1 s 1.00054 3.1 2.00000 -11.24638 2 1 s 0.86904 3 1 s 0.49406 4.1 2.00000 -11.24225 2 1 s -0.49519 3 1 s 0.86976 5.1 2.00000 -1.42514 1 2 s 0.42161 4 2 s 0.81505 6.1 2.00000 -1.05812 2 2 s 0.69653 2 4 s -0.36629 2 5 s -0.25501 3 2 s 0.61297 3 1 pz -0.25680 7.1 2.00000 -0.90187 1 2 s -0.59487 2 1 pz 0.43285 2 3 pz -0.34948 3 2 s 0.42551 3 4 s 0.26922 4 2 s 0.33240 5 1 s -0.32265 8.1 2.00000 -0.74796 1 1 pz 0.28846 2 2 s 0.34376 3 2 s -0.31419 3 4 s -0.29239 3 1 pz -0.41793 4 1 px 0.34828 5 1 s -0.33979 6 1 s -0.55893 6 3 s 0.32422 9.1 2.00000 -0.70361 1 1 px 0.33151 1 1 pz 0.31077 2 1 pz -0.40382 3 1 pz 0.48361 4 1 px 0.30504 4 1 pz 0.28085 5 1 s -0.34054 6 1 s 0.47457 6 3 s -0.25900 10.1 2.00000 -0.67470 1 1 px 0.44642 1 1 pz -0.32860 4 2 s -0.27668 4 1 px -0.40950 4 1 pz 0.59717 5 1 s -0.29832 11.1 2.00000 -0.47730 2 1 pz 0.30113 2 3 pz -0.25186 4 1 px 0.60166 4 1 pz 0.52501 5 1 s 0.47729 12.1 1.93093 -0.41802 2 1 px 0.61842 3 1 px 0.62545 13.1 0.06904 0.27681 2 1 px -0.91328 3 1 px 0.90862 1.2 1.84789 -0.52081 1 1 py 0.52835 2 1 py 0.32013 4 1 py 0.58558 2.2 1.54146 -0.35667 2 1 py 0.54429 3 1 py 0.56854 4 1 py -0.44338 3.2 0.52117 0.02276 1 1 py -0.57411 2 1 py -0.27036 3 1 py 0.54377 4 1 py 0.59848 4.2 0.08951 0.33802 1 1 py 0.67132 2 1 py -0.81084 3 1 py 0.64311 4 1 py -0.44951 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) ======================================= 20 2200 0.94021636 02 2200 -0.13165444 20 0220 -0.11790882 20 2020 -0.11650279 20 baab -0.06817009 20 abba -0.06817009 20 2002 -0.06189941 ba 2a0b 0.05531690 ab 2b0a 0.05531690 20 02ab 0.05499417 20 02ba -0.05499417 ba 2ab0 0.05325301 ab 2ba0 0.05325301 20 2ab0 0.05268660 20 2ba0 -0.05268660 20 ba20 0.05156125 20 ab20 -0.05156125 20 0202 -0.05096974 Energy: -189.70979211 CI Coefficients of symmetry 1 (Triplet) ======================================= 20 2aa0 0.85534185 20 a2a0 -0.32879923 20 a20a 0.25957908 02 2aa0 -0.13517272 aa 2200 0.10984769 20 2a0a 0.09999153 20 aa20 -0.09105676 20 a02a -0.08905632 20 0aa2 -0.07191596 20 abaa -0.05297191 20 0a2a -0.05136398 Energy: -189.53759857 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 864.63 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141 VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 14.31 3.97 10.22 0.02 REAL TIME * 16.76 SEC DISK USED * 2.86 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: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 77 conf 95 CSFs N elec internal: 3543 conf 6790 CSFs N-1 el internal: 4641 conf 14812 CSFs N-2 el internal: 3128 conf 15302 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 7 ( 7 0 ) Number of active orbitals: 6 ( 2 4 ) Number of external orbitals: 213 ( 139 74 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 1.35 sec, npass= 1 Memory used: 2.86 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -189.70979211 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.33D-03 Number of N-2 electron functions: 169 Number of N-1 electron functions: 14812 Number of internal configurations: 3434 Number of singly external configurations: 1573188 Number of doubly external configurations: 1944631 Total number of contracted configurations: 3521253 Total number of uncontracted configurations: 187012222 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.26D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 88.88682942 Core energy: -200.04366400 Zeroth-order valence energy: -14.54266217 Zeroth-order total energy: -125.69949676 First-order energy: -64.01029535 Diagonal Coupling coefficients finished. Storage: 1387012 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 318552 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 1.04295894 -0.01288768 -189.72267979 -0.01288768 -0.54512281 0.43D-01 0.94D-01 2.39 2 1 1 1.13821321 -0.58810233 -190.29789443 -0.57521464 0.00095301 0.12D-03 0.16D-03 3.61 3 1 1 1.13798182 -0.58882603 -190.29861813 -0.00072370 -0.00054742 0.18D-05 0.59D-06 4.83 4 1 1 1.13808917 -0.58886407 -190.29865617 -0.00003804 0.00000897 0.12D-07 0.13D-07 6.04 5 1 1 1.13809077 -0.58886464 -190.29865674 -0.00000057 -0.00000406 0.24D-09 0.11D-09 7.25 6 1 1 1.13809163 -0.58886486 -190.29865696 -0.00000022 0.00000008 0.33D-11 0.23D-11 8.46 Energies without level shift correction: 6 1 1 1.13809163 -0.54743737 -190.25722948 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00475739 0.00224511 Space S -0.11836765 0.04232326 Space P -0.42431232 0.09352326 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.9% S 8.6% 4.8% P 0.5% 53.0% 4.3% Initialization: 24.9% Other: 2.0% Total CPU: 8.5 seconds ===================================== gnormi= 1.00224511 gnorms= 0.04232326 gnormp= 0.09352326 gnorm= 1.13809163 ecorri= -0.00475739 ecorrs= -0.11836765 ecorrp= -0.42431232 ecorr= -0.58886486 Reference coefficients greater than 0.0500000 ============================================= 2222222202200 0.9402164 2222222022200 -0.1316545 2222222200220 -0.1179093 222222220/\/\ 0.1177909 2222222202020 -0.1165024 2222222/\2/0\ -0.0925482 2222222/\2/\0 -0.0866495 22222222002/\ 0.0777730 2222222202/\0 0.0745100 222222220/\20 -0.0729184 2222222202002 -0.0618996 2222222200202 -0.0509695 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 0.00224511 -0.00475739 0.57862997 Singles 0.04232326 -0.11836763 -0.25465030 Pairs 0.09352326 -0.42431229 -0.91284453 Total 1.13809163 -0.54743730 -0.58886486 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.70979211 Nuclear energy 88.88682942 Kinetic energy 189.90010605 One electron energy -432.96239425 Two electron energy 153.77690787 Virial quotient -1.00209874 Correlation energy -0.58886486 !RSPT2 STATE 1.1 Energy -190.298656964481 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -0.56527360 0.00000000 0.81584733 Dipole moment /Debye -1.43668809 0.00000000 2.07354125 !RSPT expec <1.1|H|1.1> -190.241838955895 Correlation energy -0.60551805 !RSPT3 STATE 1.1 Energy -190.315310159299 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 864.63 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141 VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 41.54 27.23 3.97 10.22 0.02 REAL TIME * 44.60 SEC DISK USED * 2.86 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: 28 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 57 conf 93 CSFs N elec internal: 3418 conf 9912 CSFs N-1 el internal: 4417 conf 24556 CSFs N-2 el internal: 2512 conf 26398 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 7 ( 7 0 ) Number of active orbitals: 6 ( 2 4 ) Number of external orbitals: 213 ( 139 74 ) 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 -189.53759857 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.24D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 24556 Number of internal configurations: 4860 Number of singly external configurations: 2593764 Number of doubly external configurations: 1944631 Total number of contracted configurations: 4543255 Total number of uncontracted configurations: 322062314 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.24D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 88.88682942 Core energy: -200.04366400 Zeroth-order valence energy: -14.02837530 Zeroth-order total energy: -125.18520989 First-order energy: -64.35238868 Diagonal Coupling coefficients finished. Storage: 1648458 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 405901 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 1.05239750 -0.01571925 -189.55331782 -0.01571925 -0.55477317 0.52D-01 0.97D-01 0.51 2 1 1 1.15030458 -0.60213261 -190.13973118 -0.58641336 0.00009973 0.13D-03 0.16D-03 2.43 3 1 1 1.15043022 -0.60291867 -190.14051724 -0.00078606 -0.00051307 0.24D-05 0.70D-06 4.36 4 1 1 1.15054462 -0.60295903 -190.14055760 -0.00004036 0.00000261 0.20D-07 0.19D-07 6.28 5 1 1 1.15054947 -0.60296055 -190.14055912 -0.00000152 -0.00000420 0.63D-09 0.19D-09 8.21 6 1 1 1.15055051 -0.60296086 -190.14055943 -0.00000031 0.00000002 0.93D-11 0.81D-11 10.13 7 1 1 1.15055060 -0.60296089 -190.14055946 -0.00000002 -0.00000005 0.43D-12 0.12D-12 12.05 Energies without level shift correction: 7 1 1 1.15055060 -0.55779571 -190.09539428 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00376830 0.00192772 Space S -0.12583136 0.05238381 Space P -0.42819605 0.09623907 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.8% S 10.0% 9.4% P 0.4% 71.8% 3.7% Initialization: 1.1% Other: 1.8% Total CPU: 12.0 seconds ===================================== gnormi= 1.00192772 gnorms= 0.05238381 gnormp= 0.09623907 gnorm= 1.15055060 ecorri= -0.00376830 ecorrs= -0.12583136 ecorrp= -0.42819605 ecorr= -0.60296089 Reference coefficients greater than 0.0500000 ============================================= 2222222202//0 0.8553414 222222220/2/0 -0.3288003 222222220/20/ 0.2595794 2222222022//0 -0.1351725 2222222//2200 0.1098482 2222222202/0/ 0.0999909 222222220//20 -0.0910563 222222220/02/ -0.0890564 2222222200//2 -0.0719158 222222220/\// -0.0557023 2222222/\20// 0.0533667 2222222/\//20 -0.0515511 2222222200/2/ -0.0513637 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 0.00192772 -0.00376830 0.59481404 Singles 0.05238381 -0.12583135 -0.27204005 Pairs 0.09623907 -0.42819605 -0.92573488 Total 1.15055060 -0.55779570 -0.60296089 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.53759857 Nuclear energy 88.88682942 Kinetic energy 190.22252120 One electron energy -432.71701004 Two electron energy 153.68962117 Virial quotient -0.99956913 Correlation energy -0.60296089 !RSPT2 STATE 1.1 Energy -190.140559457175 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -0.33544338 0.00000000 0.81141204 Dipole moment /Debye -0.85255618 0.00000000 2.06226862 !RSPT expec <1.1|H|1.1> -190.068599827495 Correlation energy -0.61094382 !RSPT3 STATE 1.1 Energy -190.148542392360 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 864.63 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141 VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 80.68 39.14 27.23 3.97 10.22 0.02 REAL TIME * 84.37 SEC DISK USED * 2.86 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: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 77 conf 95 CSFs N elec internal: 3543 conf 6790 CSFs N-1 el internal: 4641 conf 14812 CSFs N-2 el internal: 3128 conf 15302 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 7 ( 7 0 ) Number of active orbitals: 6 ( 2 4 ) Number of external orbitals: 213 ( 139 74 ) 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 -189.70979211 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.33D-03 Number of N-2 electron functions: 169 Number of N-1 electron functions: 14812 Number of internal configurations: 3434 Number of singly external configurations: 1573188 Number of doubly external configurations: 1944631 Total number of contracted configurations: 3521253 Total number of uncontracted configurations: 187012222 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.26D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 88.88682942 Core energy: -200.04366400 Zeroth-order valence energy: -9.65419210 Zeroth-order total energy: -120.81102668 First-order energy: -68.89876542 Diagonal Coupling coefficients finished. Storage: 1387012 words, CPU-Time: 0.02 seconds. Energy denominators for pairs finished in 0 passes. Storage: 318552 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 1.04081416 -0.01224425 -189.72203635 -0.01224425 -0.54175755 0.41D-01 0.93D-01 0.40 2 1 1 1.13529187 -0.58388563 -190.29367774 -0.57164138 0.00089582 0.10D-03 0.15D-03 1.62 3 1 1 1.13506274 -0.58457100 -190.29436311 -0.00068537 -0.00052040 0.16D-05 0.54D-06 2.84 4 1 1 1.13516429 -0.58460683 -190.29439894 -0.00003583 0.00000787 0.97D-08 0.11D-07 4.07 5 1 1 1.13516577 -0.58460736 -190.29439947 -0.00000053 -0.00000373 0.19D-09 0.92D-10 5.28 6 1 1 1.13516656 -0.58460756 -190.29439967 -0.00000020 0.00000006 0.24D-11 0.18D-11 6.50 Energies without level shift correction: 6 1 1 1.13516656 -0.54405760 -190.25384970 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00462667 0.00210114 Space S -0.11618023 0.04027281 Space P -0.42325070 0.09279261 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.3% S 11.1% 6.3% P 0.6% 69.2% 5.8% Initialization: 2.0% Other: 2.6% Total CPU: 6.5 seconds ===================================== gnormi= 1.00210114 gnorms= 0.04027281 gnormp= 0.09279261 gnorm= 1.13516656 ecorri= -0.00462667 ecorrs= -0.11618023 ecorrp= -0.42325070 ecorr= -0.58460756 Reference coefficients greater than 0.0500000 ============================================= 2222222202200 0.9402164 2222222022200 -0.1316545 2222222200220 -0.1179093 222222220/\/\ 0.1177909 2222222202020 -0.1165024 2222222/\2/0\ -0.0925482 2222222/\2/\0 -0.0866495 22222222002/\ 0.0777730 2222222202/\0 0.0745100 222222220/\20 -0.0729184 2222222202002 -0.0618996 2222222200202 -0.0509695 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 0.00210114 -0.00462666 0.57466450 Singles 0.04027281 -0.11618021 -0.24967884 Pairs 0.09279261 -0.42325067 -0.90959322 Total 1.13516656 -0.54405754 -0.58460756 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.70979211 Nuclear energy 88.88682942 Kinetic energy 189.90206841 One electron energy -432.96821886 Two electron energy 153.78698977 Virial quotient -1.00206597 Correlation energy -0.58460756 !RSPT2 STATE 1.1 Energy -190.294399669928 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -0.57097318 0.00000000 0.81799940 Dipole moment /Debye -1.45117402 0.00000000 2.07901093 !RSPT expec <1.1|H|1.1> -190.243038165416 Correlation energy -0.60532309 !RSPT3 STATE 1.1 Energy -190.315115191175 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 864.63 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141 VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 105.86 25.18 39.14 27.23 3.97 10.22 0.02 REAL TIME * 109.99 SEC DISK USED * 2.86 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: 28 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 57 conf 93 CSFs N elec internal: 3418 conf 9912 CSFs N-1 el internal: 4417 conf 24556 CSFs N-2 el internal: 2512 conf 26398 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 7 ( 7 0 ) Number of active orbitals: 6 ( 2 4 ) Number of external orbitals: 213 ( 139 74 ) 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 -189.53759857 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.24D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 24556 Number of internal configurations: 4860 Number of singly external configurations: 2593764 Number of doubly external configurations: 1944631 Total number of contracted configurations: 4543255 Total number of uncontracted configurations: 322062314 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.24D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 88.88682942 Core energy: -200.04366400 Zeroth-order valence energy: -9.38902987 Zeroth-order total energy: -120.54586446 First-order energy: -68.99173411 Diagonal Coupling coefficients finished. Storage: 1648458 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 405901 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 1.04375176 -0.01312553 -189.55072410 -0.01312553 -0.54362549 0.44D-01 0.94D-01 0.51 2 1 1 1.13924739 -0.58760049 -190.12519906 -0.57447496 0.00008321 0.96D-04 0.13D-03 2.44 3 1 1 1.13926475 -0.58825175 -190.12585032 -0.00065126 -0.00043757 0.15D-05 0.50D-06 4.38 4 1 1 1.13936333 -0.58828594 -190.12588451 -0.00003419 0.00000110 0.96D-08 0.11D-07 6.31 5 1 1 1.13936620 -0.58828687 -190.12588544 -0.00000093 -0.00000313 0.22D-09 0.95D-10 8.25 6 1 1 1.13936701 -0.58828709 -190.12588566 -0.00000022 -0.00000001 0.29D-11 0.24D-11 10.17 Energies without level shift correction: 6 1 1 1.13936701 -0.54647698 -190.08407555 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00353054 0.00164632 Space S -0.11823822 0.04378043 Space P -0.42470822 0.09394026 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.3% S 9.6% 9.3% P 0.4% 71.4% 3.5% Initialization: 1.3% Other: 2.2% Total CPU: 10.2 seconds ===================================== gnormi= 1.00164632 gnorms= 0.04378043 gnormp= 0.09394026 gnorm= 1.13936701 ecorri= -0.00353054 ecorrs= -0.11823822 ecorrp= -0.42470822 ecorr= -0.58828709 Reference coefficients greater than 0.0500000 ============================================= 2222222202//0 0.8553414 222222220/2/0 -0.3288003 222222220/20/ 0.2595794 2222222022//0 -0.1351725 2222222//2200 0.1098482 2222222202/0/ 0.0999909 222222220//20 -0.0910563 222222220/02/ -0.0890564 2222222200//2 -0.0719158 222222220/\// -0.0557023 2222222/\20// 0.0533667 2222222/\//20 -0.0515511 2222222200/2/ -0.0513637 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 0.00164632 -0.00353053 0.58068573 Singles 0.04378043 -0.11823820 -0.25456887 Pairs 0.09394026 -0.42470819 -0.91440394 Total 1.13936701 -0.54647692 -0.58828709 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.53759857 Nuclear energy 88.88682942 Kinetic energy 190.22208618 One electron energy -432.73935706 Two electron energy 153.72664199 Virial quotient -0.99949427 Correlation energy -0.58828709 !RSPT2 STATE 1.1 Energy -190.125885656794 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -0.33642887 0.00000000 0.81130879 Dipole moment /Debye -0.85506089 0.00000000 2.06200620 !RSPT expec <1.1|H|1.1> -190.072009710702 Correlation energy -0.60889043 !RSPT3 STATE 1.1 Energy -190.146488997804 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 864.63 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141 VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 143.01 37.15 25.18 39.14 27.23 3.97 10.22 0.02 REAL TIME * 147.68 SEC DISK USED * 2.86 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -190.146488997804 RS3 RS3 RS3 RS3 MULTI -190.14648900 -190.31511519 -190.14854239 -190.31531016 -189.53759857 ********************************************************************************************************************************** Molpro calculation terminated