Working directory : /state/partition1/1196913/molpro.JkKFWDFQOa/ Global scratch directory : /state/partition1/1196913/molpro.JkKFWDFQOa/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1196913/molpro.JkKFWDFQOa/ 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= 0.00 sec ***,triazine, CASPT3(6,9)/aug-cc-pVTZ 1A1' and triplet 1A1'(pi,pi*),1E'(pi,pi*) calc memory,2000,m file,2,triaz_sa4cas9_avtz_3ep.wfu GEOMTYP=xyz BOHR GEOMETRY={ 9 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 -2.11414732 -1.22060353 C 0.00000000 0.00000000 2.44120705 C 0.00000000 2.11414732 -1.22060353 N 0.00000000 -2.24624733 1.29687150 N 0.00000000 2.24624733 1.29687150 N 0.00000000 0.00000000 -2.59374300 H 0.00000000 3.88296710 -2.24183210 H 0.00000000 -3.88296710 -2.24183210 H 0.00000000 0.00000000 4.48366420} BASIS=AVTZ INT {MULTI occ,11,6,7,3 closed,11,0,7,0 wf,42,1,0 wf,42,1,2 state,2 wf,42,3,2 canonical print,orbitals,civector} {RS3,shift=0.3,maxiti=200 wf,42,1,0} {RS3,shift=0.3,maxiti=200 wf,42,1,2} {RS3,shift=0.3,maxiti=200 wf,42,1,2 state,1,2} {RS3,shift=0.3,maxiti=200 wf,42,3,2} {RS3,shift=0.3,ipea=0.25,maxiti=200 wf,42,1,0} {RS3,shift=0.3,ipea=0.25,maxiti=200 wf,42,1,2} {RS3,shift=0.3,ipea=0.25,maxiti=200 wf,42,1,2 state,1,2} {RS3,shift=0.3,ipea=0.25,maxiti=200 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 * triazine, CASPT3(6,9)/aug-cc-pVTZ 1A1' and triplet 1A1'(pi,pi*),1E'(pi 64 bit serial version DATE: 28-Jan-22 TIME: 22:41:17 ********************************************************************************************************************************** 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 triaz_sa4cas9_avtz_3ep.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 = 42.00000000 _PROGRAM = MULTI _DMX(2:4) = 0.00000000 0.00000000 0.00000000 _DMY(2:4) = 0.00000000 0.00000000 0.00000000 _DMZ(1:4) = -0.00000001 0.00000005 0.09350493 -0.09350487 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.00000000 _HOMO = 1.40000000 _EHOMO = -0.43544141 _LUMO = 2.40000000 _ELUMO = 0.09798034 _ENERGY(1:4) = -278.87679756 -278.71432313 -278.67209586 -278.67209587 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 212.10772655 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 02-Dec-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/TRIAZINE/molpro.xml _PGROUP = C2v _TIME = 10:04:00 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:4) = 0.00000004 0.00000004 0.00000004 0.00000004 _DMX_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:4) = -0.00000006 -0.00000006 -0.00000006 -0.00000006 _TRDMX(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.40876679 -0.09350495 _TRDMZ(1:6) = -0.00000000 -0.00000000 0.40876695 -0.00000000 -0.00000000 -0.00000000 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 * 0.19 SEC DISK USED * 31.73 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 -2.114147320 -1.220603530 2 C 6.00 0.000000000 2.114147320 -1.220603530 3 C 6.00 0.000000000 0.000000000 2.441207050 4 N 7.00 0.000000000 -2.246247330 1.296871500 5 N 7.00 0.000000000 2.246247330 1.296871500 6 N 7.00 0.000000000 0.000000000 -2.593743000 7 H 1.00 0.000000000 3.882967100 -2.241832100 8 H 1.00 0.000000000 -3.882967100 -2.241832100 9 H 1.00 0.000000000 0.000000000 4.483664200 Bond lengths in Bohr (Angstrom) 1-4 2.520938504 1-6 2.520938495 1-8 2.042457149 2-5 2.520938504 2-6 2.520938495 ( 1.334023206) ( 1.334023202) ( 1.080821778) ( 1.334023206) ( 1.334023202) 2-7 2.042457149 3-4 2.520938500 3-5 2.520938500 3-9 2.042457150 ( 1.080821778) ( 1.334023204) ( 1.334023204) ( 1.080821778) Bond angles 1-4-3 113.99252215 1-6-2 113.99252237 2-5-3 113.99252215 4-1-6 126.00747776 4-1-8 116.99626091 4-3-5 126.00747781 4-3-9 116.99626109 5-2-6 126.00747776 5-2-7 116.99626091 5-3-9 116.99626109 6-1-8 116.99626133 6-2-7 116.99626133 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 483 NUMBER OF SYMMETRY AOS: 423 NUMBER OF CONTRACTIONS: 345 ( 125A1 + 66B1 + 103B2 + 51A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 27 ( 12A1 + 4B1 + 9B2 + 2A2 ) NUCLEAR REPULSION ENERGY 212.10772655 Eigenvalues of metric 1 0.188E-04 0.314E-04 0.422E-04 0.502E-04 0.112E-03 0.152E-03 0.254E-03 0.346E-03 2 0.139E-02 0.207E-02 0.300E-02 0.321E-02 0.551E-02 0.648E-02 0.996E-02 0.127E-01 3 0.188E-04 0.314E-04 0.422E-04 0.431E-04 0.152E-03 0.228E-03 0.254E-03 0.346E-03 4 0.139E-02 0.300E-02 0.321E-02 0.412E-02 0.648E-02 0.122E-01 0.127E-01 0.139E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2545.156 MB (compressed) written to integral file ( 59.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 454419712. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999465 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 532910591. AND WROTE 446884097. INTEGRALS IN 1284 RECORDS. CPU TIME: 8.64 SEC, REAL TIME: 11.54 SEC SORT2 READ 446884097. AND WROTE 454419712. INTEGRALS IN 9709 RECORDS. CPU TIME: 5.26 SEC, REAL TIME: 6.90 SEC FILE SIZES: FILE 1: 2577.9 MBYTE, FILE 4: 5385.5 MBYTE, TOTAL: 7963.4 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2190.55 500 700 610 900 950 970 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 * 37.92 37.78 0.01 REAL TIME * 45.41 SEC DISK USED * 7.44 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: 9 ( 0 6 0 3 ) Number of external orbitals: 318 ( 114 60 96 48 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 1292 (3560 determinants, 7056 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=1 Number of states: 2 Number of CSFs: 1692 (2268 determinants, 4536 intermediate states) State symmetry 3 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=3 Number of states: 1 Number of CSFs: 1710 (2268 determinants, 4536 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: 0.25000 Weight factors for state symmetry 2: 0.25000 0.25000 Weight factors for state symmetry 3: 0.25000 Number of orbital rotations: 2430 ( 0 closed/active, 1926 closed/virtual, 0 active/active, 504 active/virtual ) Total number of variables: 12794 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 18 66 0 -278.73382810 -278.73382810 -0.00000000 0.00004042 0.00000000 0.00000007 0.40E-05 6.28 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.97E-08) Final energy: -278.73382810 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s -0.57660 6 1 s 0.81548 2.1 2.00000 0.00000 4 1 s 0.81572 6 1 s 0.57677 3.1 2.00000 0.00000 1 1 s -0.57770 3 1 s 0.81712 4.1 2.00000 0.00000 1 1 s 0.81709 3 1 s 0.57768 5.1 2.00000 0.00000 1 2 s 0.47014 3 2 s 0.33244 4 2 s 0.54684 6 2 s 0.38668 6.1 2.00000 0.00000 1 2 s 0.26892 3 2 s -0.38031 4 2 s -0.44922 6 2 s 0.63530 7.1 2.00000 0.00000 1 2 s -0.38806 1 1 pz -0.29260 3 2 s 0.54880 4 1 pz 0.41208 6 2 s 0.27273 9 1 s 0.30098 8.1 2.00000 0.00000 1 1 pz 0.25177 1 1 py 0.43608 3 1 pz -0.35606 7 1 s -0.55064 7 3 s 0.26932 9 1 s -0.38936 9.1 2.00000 0.00000 1 1 pz 0.29680 1 1 py 0.28365 3 1 pz 0.55728 4 1 py -0.35731 6 1 pz 0.28941 7 1 s -0.38716 9 1 s 0.54753 9 3 s -0.33728 10.1 2.00000 0.00000 1 2 s 0.35590 3 2 s 0.25166 4 2 s -0.50168 4 1 py 0.41958 6 2 s -0.35474 6 1 pz 0.34259 7 1 s 0.33691 11.1 2.00000 0.00000 1 1 pz 0.37120 4 1 pz -0.50459 6 1 pz -0.64113 9 1 s 0.26004 1.2 1.00000 0.00000 1 1 px 0.45443 3 1 px 0.32133 4 1 px 0.48064 6 1 px 0.33986 2.2 1.00000 0.00000 1 1 px 0.33035 3 1 px -0.46719 4 1 px -0.39072 6 1 px 0.55256 3.2 1.00000 0.00000 1 1 px -0.46664 3 1 px 0.65993 4 1 px -0.39033 6 1 px 0.55201 4.2 1.00000 0.00000 1 1 px -0.71111 3 1 px -0.50283 4 1 px 0.79095 6 1 px 0.55928 5.2 1.00000 0.00000 1 1 px -0.76953 3 1 px -0.54414 4 1 px -0.55837 4 3 px 0.72135 6 1 px -0.39483 6 3 px 0.51007 6.2 1.00000 0.00000 4 1 px 0.67614 4 3 px -0.53738 6 1 px -0.95621 6 3 px 0.75997 1.3 2.00000 0.00000 4 1 s 0.99874 2.3 2.00000 0.00000 1 1 s 1.00070 3.3 2.00000 0.00000 1 2 s 0.46578 3 1 py -0.25809 4 2 s 0.77808 4.3 2.00000 0.00000 1 2 s -0.67213 3 1 py -0.30147 4 2 s 0.33403 6 1 py 0.39006 7 1 s 0.36863 5.3 2.00000 0.00000 1 1 py 0.29267 1 1 pz -0.50691 3 1 py -0.41389 4 1 py 0.29349 4 1 pz 0.50834 6 1 py -0.41506 6.3 2.00000 0.00000 1 1 py 0.62434 1 1 pz 0.28365 4 1 pz -0.35731 6 1 py -0.29408 7 1 s 0.67058 7 3 s -0.41308 7.3 2.00000 0.00000 3 1 py -0.31308 4 2 s -0.27219 4 1 py 0.77266 6 1 py 0.26202 7 1 s -0.31848 1.4 1.00000 0.00000 1 1 px 0.57219 4 1 px 0.67674 2.4 1.00000 0.00000 1 1 px 0.80824 4 1 px -0.67607 3.4 1.00000 0.00000 3 2 d2- 0.25378 4 1 px 1.17111 4 3 px -0.93077 4 4 px -0.26406 CI Coefficients of symmetry 1 (Singlet) ======================================= 220000 200 0.94014476 220000 020 -0.13603674 202000 200 -0.13603673 2aa000 bb0 0.08840419 2bb000 aa0 0.08840419 2ba000 ba0 -0.07629862 2ab000 ab0 -0.07629862 b20b00 aa0 0.06245536 a20a00 bb0 0.06245536 baab00 200 -0.06245536 abba00 200 -0.06245536 Energy: -278.87679756 CI Coefficients of symmetry 1 (Triplet) ======================================= 220000 aa0 0.65515810 0.64176364 2aa000 200 -0.65515806 0.64176367 a20a00 200 -0.19827279 0.00000001 a2a000 ba0 -0.00000000 -0.16899330 2a0a00 ab0 -0.00000000 -0.14876843 202000 aa0 -0.11904225 -0.04836991 2aa000 020 0.11904225 -0.04836992 2b0a00 aa0 0.05930261 0.11748359 aa2000 200 0.05225334 -0.11604446 a2b000 aa0 0.05225335 0.11595715 20aa00 200 0.05930261 -0.11288733 b2a000 aa0 0.00000000 0.09735195 baab00 aa0 -0.07786362 0.00000000 2a0b00 aa0 0.00000000 0.07528889 abba00 aa0 -0.06549556 -0.06094710 aaaa00 bb0 -0.06549555 0.02858905 a20a00 020 0.06502549 0.00200504 a02a00 200 0.06502549 -0.03436309 2a0a00 ba0 -0.05930261 -0.04400405 22aa00 000 -0.05930261 0.04860031 a2a000 ab0 -0.05225334 -0.04431581 aa0000 220 -0.05225334 0.04422850 0aa000 220 0.03778600 -0.05158254 022000 aa0 -0.03778600 -0.05158253 Energy: -278.71432313 -278.67209586 CI Coefficients of symmetry 3 ============================= 22a000 a00 0.64176366 2a0000 2a0 0.64176365 aba000 2a0 -0.16899330 2aba00 a00 -0.14876843 2aaa00 b00 0.11748360 a20000 a20 -0.11604446 aaa000 2b0 0.11595715 220a00 0a0 -0.11288733 baa000 2a0 0.09735195 2aab00 a00 0.07528888 02a000 a20 -0.05158253 0a2000 2a0 -0.05158253 Energy: -278.67209586 Results for state 1.1 Singlet ============================= !MCSCF STATE 1.1 Singlet Energy -278.876797563542 Nuclear energy 212.10772655 Kinetic energy 278.51714681 One electron energy -797.56732734 Two electron energy 306.58280322 Virial ratio 2.00129131 !MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -0.00000001 Dipole moment /Debye 0.00000000 0.00000000 -0.00000002 Results for state 1.1 Triplet ============================= !MCSCF STATE 1.1 Triplet Energy -278.714323125488 Nuclear energy 212.10772655 Kinetic energy 279.01385901 One electron energy -797.39775389 Two electron energy 306.57570421 Virial ratio 1.99892645 !MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 0.00000002 Dipole moment /Debye 0.00000000 0.00000000 0.00000004 Results for state 2.1 Triplet ============================= !MCSCF STATE 2.1 Triplet Energy -278.672095863058 Nuclear energy 212.10772655 Kinetic energy 278.96007588 One electron energy -797.27192765 Two electron energy 306.49210523 Virial ratio 1.99896767 !MCSCF STATE 2.1 Triplet Dipole moment 0.00000000 0.00000000 0.09350491 Dipole moment /Debye 0.00000000 0.00000000 0.23765021 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -278.672095863270 Nuclear energy 212.10772655 Kinetic energy 278.96007587 One electron energy -797.27192764 Two electron energy 306.49210522 Virial ratio 1.99896767 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.09350495 Dipole moment /Debye 0.00000000 0.00000000 -0.23765030 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 Triplet|DMZ|1.1 Triplet> 0.000000016246 au = 0.000000041289 Debye !MCSCF expec <2.1 Triplet|DMZ|2.1 Triplet> 0.093504911274 au = 0.237650212397 Debye !MCSCF expec <1.3|DMZ|1.3> -0.093504945381 au = -0.237650299082 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.59523 4 1 s -0.57662 6 1 s 0.81547 2.1 2.00000 -15.59519 4 1 s 0.81571 6 1 s 0.57679 3.1 2.00000 -11.31058 1 1 s -0.57777 3 1 s 0.81706 4.1 2.00000 -11.31056 1 1 s 0.81704 3 1 s 0.57775 5.1 2.00000 -1.36498 1 2 s 0.47014 3 2 s 0.33244 4 2 s 0.54684 6 2 s 0.38668 6.1 2.00000 -1.21704 1 2 s 0.26892 3 2 s -0.38031 4 2 s -0.44922 6 2 s 0.63530 7.1 2.00000 -0.92923 1 2 s -0.38806 1 1 pz -0.29260 3 2 s 0.54880 4 1 pz 0.41208 6 2 s 0.27273 9 1 s 0.30098 8.1 2.00000 -0.75309 1 1 pz 0.25177 1 1 py 0.43608 3 1 pz -0.35606 7 1 s -0.55064 7 3 s 0.26932 9 1 s -0.38936 9.1 2.00000 -0.60809 1 1 pz 0.29680 1 1 py 0.28365 3 1 pz 0.55728 4 1 py -0.35731 6 1 pz 0.28941 7 1 s -0.38716 9 1 s 0.54753 9 3 s -0.33728 10.1 2.00000 -0.58353 1 2 s 0.35590 3 2 s 0.25166 4 2 s -0.50168 4 1 py 0.41958 6 2 s -0.35474 6 1 pz 0.34259 7 1 s 0.33691 11.1 2.00000 -0.44829 1 1 pz 0.37120 4 1 pz -0.50459 6 1 pz -0.64113 9 1 s 0.26004 1.2 1.90930 -0.58249 1 1 px 0.44574 3 1 px 0.31519 4 1 px 0.47446 6 1 px 0.33549 2.2 1.56263 -0.38467 1 1 px 0.31543 3 1 px -0.44608 4 1 px -0.38554 6 1 px 0.54523 3.2 0.43218 0.04735 1 1 px -0.48120 3 1 px 0.68051 4 1 px -0.32126 6 1 px 0.45433 4.2 0.08241 0.33491 1 1 px -0.73394 3 1 px -0.51898 4 1 px 0.77374 6 1 px 0.54711 5.2 0.00455 0.57064 1 1 px -0.75301 3 1 px -0.53246 4 1 px -0.58703 4 3 px 0.72247 6 1 px -0.41509 6 3 px 0.51086 6.2 0.00706 0.80829 4 1 px 0.71438 4 3 px -0.53260 6 1 px -1.01028 6 3 px 0.75322 1.3 2.00000 -15.59523 4 1 s 0.99874 2.3 2.00000 -11.31058 1 1 s 1.00070 3.3 2.00000 -1.21704 1 2 s 0.46578 3 1 py -0.25809 4 2 s 0.77808 4.3 2.00000 -0.92923 1 2 s -0.67213 3 1 py -0.30147 4 2 s 0.33403 6 1 py 0.39006 7 1 s 0.36863 5.3 2.00000 -0.74616 1 1 py 0.29267 1 1 pz -0.50691 3 1 py -0.41389 4 1 py 0.29349 4 1 pz 0.50834 6 1 py -0.41506 6.3 2.00000 -0.60809 1 1 py 0.62434 1 1 pz 0.28365 4 1 pz -0.35731 6 1 py -0.29408 7 1 s 0.67058 7 3 s -0.41308 7.3 2.00000 -0.44829 3 1 py -0.31308 4 2 s -0.27219 4 1 py 0.77266 6 1 py 0.26202 7 1 s -0.31848 1.4 1.56263 -0.38467 1 1 px 0.54634 4 1 px 0.66777 2.4 0.43218 0.04735 1 1 px 0.83346 4 1 px -0.55644 3.4 0.00706 0.80829 4 1 px 1.23734 4 3 px -0.92250 4 4 px -0.25636 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) ======================================= 220000 200 0.94006911 202000 200 -0.13189055 220000 020 -0.13189055 2aa000 bb0 0.08654534 2bb000 aa0 0.08654534 2ba000 ba0 -0.07672616 2ab000 ab0 -0.07672616 b20b00 aa0 0.06122026 a20a00 bb0 0.06122026 baab00 200 -0.06122026 abba00 200 -0.06122026 Energy: -278.87679756 CI Coefficients of symmetry 1 (Triplet) ======================================= 220000 aa0 0.64977899 0.64056716 2aa000 200 -0.64977896 0.64056720 a20a00 200 -0.19666885 0.00000001 a2a000 ba0 -0.00000000 -0.16702006 2a0a00 ab0 -0.00000000 -0.14712940 2b0a00 aa0 0.05946583 0.11717494 a2b000 aa0 0.05142515 0.11410943 aa2000 200 0.05142515 -0.11397447 202000 aa0 -0.11382110 -0.04659066 2aa000 020 0.11382110 -0.04659067 20aa00 200 0.05946582 -0.11303047 b2a000 aa0 0.00000000 0.09558013 baab00 aa0 -0.07636383 0.00000000 2a0b00 aa0 0.00000000 0.07386657 abba00 aa0 -0.06416371 -0.05978550 aaaa00 bb0 -0.06416370 0.02790157 a20a00 020 0.06249560 0.00170177 a02a00 200 0.06249560 -0.03358571 2a0a00 ba0 -0.05946583 -0.04391211 22aa00 000 -0.05946583 0.04805658 220000 a0a -0.05520859 -0.03120387 2a000a 200 0.05520858 -0.03120387 a2a000 ab0 -0.05142515 -0.04266951 aa0000 220 -0.05142515 0.04280447 022000 aa0 -0.03659443 -0.05037269 0aa000 220 0.03659443 -0.05037269 Energy: -278.71432313 -278.67209586 CI Coefficients of symmetry 3 ============================= 2a0000 2a0 0.64056720 22a000 a00 0.64056717 aba000 2a0 -0.16702005 2aba00 a00 -0.14712940 2aaa00 b00 0.11717494 aaa000 2b0 0.11410943 a20000 a20 -0.11397447 220a00 0a0 -0.11303048 baa000 2a0 0.09558013 2aab00 a00 0.07386657 0a2000 2a0 -0.05037269 02a000 a20 -0.05037269 Energy: -278.67209586 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 48.91 10.99 37.78 0.01 REAL TIME * 57.44 SEC DISK USED * 7.44 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: 7 Maximum number of spin couplings: 132 Reference space: 808 conf 1292 CSFs N elec internal: 255948 conf 986832 CSFs N-1 el internal: 199242 conf 1193346 CSFs N-2 el internal: 74022 conf 634974 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: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 6 0 3 ) Number of external orbitals: 318 ( 114 60 96 48 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 4.06 sec, npass= 1 Memory used: 7.34 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.87679756 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.32D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1193346 Number of internal configurations: 457592 Number of singly external configurations: 68067612 Number of doubly external configurations: 5592321 Total number of contracted configurations: 74117525 Total number of uncontracted configurations: 8759895338 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.72D-02 FXMAX= 0.94D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79950605 Zeroth-order valence energy: -22.43213879 Zeroth-order total energy: -146.12391829 First-order energy: -132.75287928 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 16.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4753693 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 1.07745924 -0.02323777 -278.90003534 -0.02323777 -0.89147757 0.77D-01 0.15D+00 178.26 2 1 1 1.23301894 -0.96156041 -279.83835797 -0.93832263 0.00244972 0.15D-03 0.39D-03 344.50 3 1 1 1.23234487 -0.96301578 -279.83981335 -0.00145538 -0.00132406 0.12D-04 0.26D-05 512.19 4 1 1 1.23246103 -0.96308754 -279.83988511 -0.00007176 0.00006583 0.11D-06 0.33D-06 671.76 5 1 1 1.23247041 -0.96309154 -279.83988910 -0.00000399 -0.00003109 0.15D-07 0.40D-08 825.63 6 1 1 1.23247302 -0.96309237 -279.83988993 -0.00000083 0.00000188 0.23D-09 0.54D-09 989.19 7 1 1 1.23247356 -0.96309253 -279.83989009 -0.00000016 -0.00000099 0.30D-10 0.11D-10 1155.90 Energies without level shift correction: 7 1 1 1.23247356 -0.89335046 -279.77014802 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00786958 0.00344107 Space S -0.20736160 0.07591431 Space P -0.67811927 0.15311818 ===================================== Analysis of CPU times by interactions ===================================== I S P I 12.5% S 10.2% 6.1% P 0.0% 67.7% 0.1% Initialization: 2.1% Other: 1.2% Total CPU: 1155.9 seconds ===================================== gnormi= 1.00344107 gnorms= 0.07591431 gnormp= 0.15311818 gnorm= 1.23247356 ecorri= -0.00786958 ecorrs= -0.20736160 ecorrp= -0.67811927 ecorr= -0.96309253 Reference coefficients greater than 0.0500000 ============================================= 222222222000022222200 0.9400691 22222222//00022222\\0 0.1499010 222222222000022222020 -0.1318907 222222220200022222200 -0.1318902 2222222/20/0022222\\0 0.1060367 2222222/\/\0022222200 0.1054072 22222222/\00022222/\0 -0.0669069 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 0.00344107 -0.00786959 0.94612469 Singles 0.07591431 -0.20736161 -0.44709982 Pairs 0.15311818 -0.67811932 -1.46211740 Total 1.23247356 -0.89335052 -0.96309253 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.87679756 Nuclear energy 212.10772655 Kinetic energy 279.09178474 One electron energy -797.07158966 Two electron energy 305.12397301 Virial quotient -1.00268050 Correlation energy -0.96309253 !RSPT2 STATE 1.1 Energy -279.839890091670 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000064 Dipole moment /Debye 0.00000000 0.00000000 0.00000162 !RSPT expec <1.1|H|1.1> -279.671467510633 Correlation energy -0.97940980 !RSPT3 STATE 1.1 Energy -279.856207364826 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 8580.42 8531.51 10.99 37.78 0.01 REAL TIME * 8620.04 SEC DISK USED * 7.44 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: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 724 conf 1692 CSFs N elec internal: 254352 conf 1737450 CSFs N-1 el internal: 194082 conf 2224914 CSFs N-2 el internal: 67434 conf 1221294 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: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 6 0 3 ) Number of external orbitals: 318 ( 114 60 96 48 ) 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.71432313 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.26D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 2224914 Number of internal configurations: 809484 Number of singly external configurations: 126493686 Number of doubly external configurations: 5592321 Total number of contracted configurations: 132895491 Total number of uncontracted configurations:16846625646 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.35D-02 FXMAX= 0.48D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79950605 Zeroth-order valence energy: -21.77098751 Zeroth-order total energy: -145.46276700 First-order energy: -133.25155612 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 26.95 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5906423 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 1.07709444 -0.02312833 -278.73745146 -0.02312833 -0.88606351 0.77D-01 0.16D+00 331.47 2 1 1 1.23618287 -0.95652561 -279.67084874 -0.93339728 0.00231933 0.18D-03 0.43D-03 535.07 3 1 1 1.23542940 -0.95803213 -279.67235526 -0.00150652 -0.00137717 0.15D-04 0.34D-05 738.62 4 1 1 1.23556681 -0.95811604 -279.67243917 -0.00008391 0.00007403 0.16D-06 0.49D-06 941.22 5 1 1 1.23557275 -0.95811937 -279.67244249 -0.00000333 -0.00003654 0.28D-07 0.65D-08 1143.42 6 1 1 1.23557598 -0.95812041 -279.67244354 -0.00000104 0.00000236 0.44D-09 0.13D-08 1345.48 7 1 1 1.23557650 -0.95812057 -279.67244369 -0.00000016 -0.00000134 0.95D-10 0.25D-10 1548.14 8 1 1 1.23557663 -0.95812061 -279.67244373 -0.00000004 0.00000009 0.22D-11 0.56D-11 1750.23 Energies without level shift correction: 8 1 1 1.23557663 -0.88744762 -279.60177074 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00729628 0.00332917 Space S -0.19544467 0.07555179 Space P -0.68470667 0.15669567 ===================================== Analysis of CPU times by interactions ===================================== I S P I 16.3% S 12.1% 13.8% P 0.0% 54.4% 0.1% Initialization: 1.7% Other: 1.5% Total CPU: 1750.2 seconds ===================================== gnormi= 1.00332917 gnorms= 0.07555179 gnormp= 0.15669567 gnorm= 1.23557663 ecorri= -0.00729628 ecorrs= -0.19544467 ecorrp= -0.68470667 ecorr= -0.95812061 Reference coefficients greater than 0.0500000 ============================================= 22222222//00022222200 -0.6497824 222222222000022222//0 0.6497756 2222222/20/0022222200 -0.1966688 22222222//00022222020 0.1138214 222222220200022222//0 -0.1138207 2222222/\/\0022222//0 0.1048788 2222222////0022222\\0 -0.0828352 22222222/0/0022222\/0 -0.0728296 22222222/\00022222//0 -0.0680673 2222222/02/0022222200 0.0624959 2222222/20/0022222020 0.0624957 222222220//0022222200 0.0594668 222222222//0022222000 -0.0594664 2222222/2/00022222/\0 -0.0593803 22222222//00022222/\0 -0.0555771 22222222/000/22222200 0.0552088 222222222000022222/0/ -0.0552082 2222222//200022222200 0.0514259 2222222//000022222220 -0.0514254 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 0.00332917 -0.00729628 0.94236586 Singles 0.07555179 -0.19544465 -0.42201828 Pairs 0.15669567 -0.68470660 -1.47846819 Total 1.23557663 -0.88744753 -0.95812061 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.71432313 Nuclear energy 212.10772655 Kinetic energy 279.58207365 One electron energy -796.90158020 Two electron energy 305.12140992 Virial quotient -1.00032323 Correlation energy -0.95812061 !RSPT2 STATE 1.1 Energy -279.672443732005 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.00000759 Dipole moment /Debye 0.00000000 0.00000000 -0.00001930 !RSPT expec <1.1|H|1.1> -279.497414649842 Correlation energy -0.96756957 !RSPT3 STATE 1.1 Energy -279.681892698249 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 21373.69 12793.26 8531.51 10.99 37.78 0.01 REAL TIME * 21468.38 SEC DISK USED * 7.46 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: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 724 conf 1692 CSFs N elec internal: 254352 conf 1737450 CSFs N-1 el internal: 194082 conf 2224914 CSFs N-2 el internal: 67434 conf 1221294 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: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 6 0 3 ) Number of external orbitals: 318 ( 114 60 96 48 ) 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -278.67209586 1 -278.71432313 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.63D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 2224914 Number of internal configurations: 809484 Number of singly external configurations: 126493686 Number of doubly external configurations: 5592321 Total number of contracted configurations: 132895491 Total number of uncontracted configurations:16846625646 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.62D-02 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79950605 Zeroth-order valence energy: -21.81278049 Zeroth-order total energy: -145.50455998 First-order energy: -133.16753589 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 24.87 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5906423 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 1.08645489 -0.02593647 -278.69803233 -0.02593647 -0.90078954 0.86D-01 0.16D+00 659.17 2 1 2 1.24630153 -0.97494377 -279.64703964 -0.94900731 0.00228729 0.18D-03 0.44D-03 863.91 3 1 2 1.24578578 -0.97655416 -279.64865002 -0.00161039 -0.00141062 0.15D-04 0.34D-05 1067.33 4 1 2 1.24592117 -0.97663816 -279.64873403 -0.00008400 0.00007434 0.16D-06 0.51D-06 1270.35 5 1 2 1.24592848 -0.97664194 -279.64873780 -0.00000378 -0.00003716 0.29D-07 0.69D-08 1472.98 6 1 2 1.24593176 -0.97664300 -279.64873886 -0.00000106 0.00000239 0.49D-09 0.14D-08 1675.08 7 1 2 1.24593235 -0.97664318 -279.64873904 -0.00000018 -0.00000137 0.11D-09 0.31D-10 1877.27 8 1 2 1.24593248 -0.97664322 -279.64873908 -0.00000004 0.00000009 0.29D-11 0.65D-11 2078.92 Energies without level shift correction: 8 1 2 1.24593248 -0.90286347 -279.57495933 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00761093 0.00359381 Space S -0.20897058 0.08494708 Space P -0.68628196 0.15739160 ===================================== Analysis of CPU times by interactions ===================================== I S P I 29.6% S 10.2% 11.7% P 0.0% 45.8% 0.1% Initialization: 1.4% Other: 1.3% Total CPU: 2078.9 seconds ===================================== gnormi= 1.00359381 gnorms= 0.08494708 gnormp= 0.15739160 gnorm= 1.24593248 ecorri= -0.00761093 ecorrs= -0.20897058 ecorrp= -0.68628196 ecorr= -0.97664322 Reference coefficients greater than 0.0500000 ============================================= 22222222//00022222200 0.6405673 222222222000022222//0 0.6405672 2222222/2/00022222\/0 -0.2219760 22222222/0/0022222/\0 -0.1698912 2222222//200022222200 -0.1139750 22222222/0/0022222\/0 -0.1138453 222222220//0022222200 -0.1130306 2222222/\/\0022222//0 0.0702860 22222220//00022222220 -0.0503725 222222202200022222//0 -0.0503719 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 0.00359381 -0.00761093 0.96017738 Singles 0.08494708 -0.20897057 -0.45209426 Pairs 0.15739160 -0.68628189 -1.48472634 Total 1.24593248 -0.90286339 -0.97664322 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.67209586 Nuclear energy 212.10772655 Kinetic energy 279.53322993 One electron energy -796.77854951 Two electron energy 305.02208387 Virial quotient -1.00041322 Correlation energy -0.97664322 !RSPT2 STATE 2.1 Energy -279.648739079804 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.07153611 Dipole moment /Debye 0.00000000 0.00000000 0.18181474 !RSPT expec <2.1|H|2.1> -279.458061580192 Correlation energy -0.97926020 !RSPT3 STATE 2.1 Energy -279.651356067433 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 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 * 34538.53 13164.84 12793.26 8531.51 10.99 37.78 0.01 REAL TIME * 34686.45 SEC DISK USED * 7.48 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: 6 Maximum number of spin couplings: 297 Reference space: 746 conf 1710 CSFs N elec internal: 247512 conf 1714410 CSFs N-1 el internal: 189414 conf 2176650 CSFs N-2 el internal: 69186 conf 1229874 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: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 6 0 3 ) Number of external orbitals: 318 ( 114 60 96 48 ) 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: 14 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.67209586 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.58D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 2176650 Number of internal configurations: 798480 Number of singly external configurations: 123887772 Number of doubly external configurations: 5592321 Total number of contracted configurations: 130278573 Total number of uncontracted configurations:16963203246 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.62D-02 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79950605 Zeroth-order valence energy: -21.81278039 Zeroth-order total energy: -145.50455988 First-order energy: -133.16753598 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 25.20 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5825914 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 1.08645464 -0.02593639 -278.69803225 -0.02593639 -0.90078903 0.86D-01 0.16D+00 329.31 2 1 1 1.24630057 -0.97494259 -279.64703845 -0.94900620 0.00228737 0.18D-03 0.44D-03 528.68 3 1 1 1.24578561 -0.97655400 -279.64864986 -0.00161141 -0.00141073 0.15D-04 0.34D-05 727.11 4 1 1 1.24592101 -0.97663800 -279.64873387 -0.00008400 0.00007433 0.16D-06 0.51D-06 924.68 5 1 1 1.24592832 -0.97664178 -279.64873764 -0.00000378 -0.00003716 0.29D-07 0.69D-08 1122.54 6 1 1 1.24593160 -0.97664284 -279.64873870 -0.00000106 0.00000239 0.49D-09 0.14D-08 1319.19 7 1 1 1.24593219 -0.97664302 -279.64873888 -0.00000018 -0.00000137 0.11D-09 0.31D-10 1515.73 8 1 1 1.24593232 -0.97664306 -279.64873892 -0.00000004 0.00000009 0.29D-11 0.65D-11 1712.92 Energies without level shift correction: 8 1 1 1.24593232 -0.90286336 -279.57495922 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00761163 0.00359463 Space S -0.20897039 0.08494665 Space P -0.68628134 0.15739104 ===================================== Analysis of CPU times by interactions ===================================== I S P I 16.7% S 12.2% 13.8% P 0.0% 54.0% 0.1% Initialization: 1.7% Other: 1.5% Total CPU: 1712.9 seconds ===================================== gnormi= 1.00359463 gnorms= 0.08494665 gnormp= 0.15739104 gnorm= 1.24593232 ecorri= -0.00761163 ecorrs= -0.20897039 ecorrp= -0.68628134 ecorr= -0.97664306 Reference coefficients greater than 0.0500000 ============================================= 222222222/00022222/00 0.6405674 22222222/0000222222/0 0.6405670 2222222/\/000222222/0 -0.1856865 22222222//\0022222/00 0.1383041 22222222///0022222\00 0.1353019 2222222///000222222\0 0.1317621 2222222/2000022222/20 -0.1139745 2222222220/00222220/0 -0.1130303 22222222/\/0022222/00 -0.0729855 2222222//0/0022222\20 0.0545164 2222222/2//00222220\0 0.0532992 22222220/2000222222/0 -0.0503727 222222202/00022222/20 -0.0503727 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 0.00359463 -0.00761163 0.96017570 Singles 0.08494665 -0.20897037 -0.45209382 Pairs 0.15739104 -0.68628128 -1.48472495 Total 1.24593232 -0.90286328 -0.97664306 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.67209586 Nuclear energy 212.10772655 Kinetic energy 279.53322013 One electron energy -796.77852822 Two electron energy 305.02206275 Virial quotient -1.00041326 Correlation energy -0.97664306 !RSPT2 STATE 1.3 Energy -279.648738920555 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.07157014 Dipole moment /Debye 0.00000000 0.00000000 -0.18190123 !RSPT expec <1.3|H|1.3> -279.458063496394 Correlation energy -0.97926246 !RSPT3 STATE 1.3 Energy -279.651358327901 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 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 * 47051.34 12512.81 13164.84 12793.26 8531.51 10.99 37.78 0.01 REAL TIME * 47251.27 SEC DISK USED * 7.48 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: 7 Maximum number of spin couplings: 132 Reference space: 808 conf 1292 CSFs N elec internal: 255948 conf 986832 CSFs N-1 el internal: 199242 conf 1193346 CSFs N-2 el internal: 74022 conf 634974 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: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 6 0 3 ) Number of external orbitals: 318 ( 114 60 96 48 ) 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 -278.87679756 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.32D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1193346 Number of internal configurations: 457592 Number of singly external configurations: 68067612 Number of doubly external configurations: 5592321 Total number of contracted configurations: 74117525 Total number of uncontracted configurations: 8759895338 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.72D-02 FXMAX= 0.94D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79950605 Zeroth-order valence energy: -15.04725712 Zeroth-order total energy: -138.73903661 First-order energy: -140.13776095 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 15.35 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4753693 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 1.07378826 -0.02213648 -278.89893404 -0.02213648 -0.88657652 0.74D-01 0.15D+00 169.32 2 1 1 1.22868377 -0.95535740 -279.83215497 -0.93322093 0.00241315 0.14D-03 0.37D-03 310.26 3 1 1 1.22799531 -0.95675249 -279.83355006 -0.00139509 -0.00127588 0.11D-04 0.25D-05 450.95 4 1 1 1.22810896 -0.95682136 -279.83361892 -0.00006887 0.00006335 0.96D-07 0.29D-06 591.20 5 1 1 1.22811642 -0.95682467 -279.83362224 -0.00000331 -0.00002916 0.13D-07 0.35D-08 730.99 6 1 1 1.22811891 -0.95682546 -279.83362303 -0.00000079 0.00000176 0.19D-09 0.44D-09 871.02 7 1 1 1.22811934 -0.95682559 -279.83362315 -0.00000013 -0.00000090 0.23D-10 0.88D-11 1010.78 Energies without level shift correction: 7 1 1 1.22811934 -0.88838979 -279.76518735 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00770060 0.00326066 Space S -0.20349827 0.07231173 Space P -0.67719092 0.15254695 ===================================== Analysis of CPU times by interactions ===================================== I S P I 14.0% S 11.5% 6.8% P 0.0% 64.4% 0.1% Initialization: 1.8% Other: 1.4% Total CPU: 1010.8 seconds ===================================== gnormi= 1.00326066 gnorms= 0.07231173 gnormp= 0.15254695 gnorm= 1.22811934 ecorri= -0.00770060 ecorrs= -0.20349827 ecorrp= -0.67719092 ecorr= -0.95682559 Reference coefficients greater than 0.0500000 ============================================= 222222222000022222200 0.9400691 22222222//00022222\\0 0.1499010 222222222000022222020 -0.1318907 222222220200022222200 -0.1318902 2222222/20/0022222\\0 0.1060367 2222222/\/\0022222200 0.1054072 22222222/\00022222/\0 -0.0669069 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 0.00326066 -0.00770060 0.94023803 Singles 0.07231173 -0.20349828 -0.43834893 Pairs 0.15254695 -0.67719096 -1.45871469 Total 1.22811934 -0.88838984 -0.95682559 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.87679756 Nuclear energy 212.10772655 Kinetic energy 279.09018991 One electron energy -797.08067615 Two electron energy 305.13932644 Virial quotient -1.00266377 Correlation energy -0.95682559 !RSPT2 STATE 1.1 Energy -279.833623153698 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000064 Dipole moment /Debye 0.00000000 0.00000000 0.00000164 !RSPT expec <1.1|H|1.1> -279.674416911250 Correlation energy -0.97957184 !RSPT3 STATE 1.1 Energy -279.856369407712 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 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 * 55372.39 8321.05 12512.81 13164.84 12793.26 8531.51 10.99 37.78 0.01 REAL TIME * 55601.80 SEC DISK USED * 7.48 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: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 724 conf 1692 CSFs N elec internal: 254352 conf 1737450 CSFs N-1 el internal: 194082 conf 2224914 CSFs N-2 el internal: 67434 conf 1221294 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: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 6 0 3 ) Number of external orbitals: 318 ( 114 60 96 48 ) 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.71432313 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.26D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 2224914 Number of internal configurations: 809484 Number of singly external configurations: 126493686 Number of doubly external configurations: 5592321 Total number of contracted configurations: 132895491 Total number of uncontracted configurations:16846625646 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.35D-02 FXMAX= 0.48D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79950605 Zeroth-order valence energy: -14.71585197 Zeroth-order total energy: -138.40763146 First-order energy: -140.30669167 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 25.91 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5906423 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 1.06712019 -0.02013606 -278.73445918 -0.02013606 -0.87201266 0.67D-01 0.16D+00 330.49 2 1 1 1.22367477 -0.93882173 -279.65314486 -0.91868568 0.00221585 0.15D-03 0.37D-03 534.40 3 1 1 1.22291131 -0.94015977 -279.65448290 -0.00133804 -0.00123483 0.11D-04 0.27D-05 737.30 4 1 1 1.22303518 -0.94023230 -279.65455543 -0.00007253 0.00006411 0.11D-06 0.33D-06 940.57 5 1 1 1.22303735 -0.94023408 -279.65455721 -0.00000178 -0.00002984 0.15D-07 0.38D-08 1143.62 6 1 1 1.22304004 -0.94023494 -279.65455806 -0.00000085 0.00000183 0.20D-09 0.57D-09 1345.37 7 1 1 1.22304029 -0.94023501 -279.65455814 -0.00000007 -0.00000096 0.33D-10 0.92D-11 1547.10 Energies without level shift correction: 7 1 1 1.22304029 -0.87332292 -279.58764605 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00689676 0.00291681 Space S -0.18549627 0.06574751 Space P -0.68092989 0.15437597 ===================================== Analysis of CPU times by interactions ===================================== I S P I 18.5% S 11.8% 13.4% P 0.0% 52.8% 0.1% Initialization: 1.9% Other: 1.5% Total CPU: 1547.1 seconds ===================================== gnormi= 1.00291681 gnorms= 0.06574751 gnormp= 0.15437597 gnorm= 1.22304029 ecorri= -0.00689676 ecorrs= -0.18549627 ecorrp= -0.68092989 ecorr= -0.94023501 Reference coefficients greater than 0.0500000 ============================================= 22222222//00022222200 -0.6497824 222222222000022222//0 0.6497756 2222222/20/0022222200 -0.1966688 22222222//00022222020 0.1138214 222222220200022222//0 -0.1138207 2222222/\/\0022222//0 0.1048788 2222222////0022222\\0 -0.0828352 22222222/0/0022222\/0 -0.0728296 22222222/\00022222//0 -0.0680673 2222222/02/0022222200 0.0624959 2222222/20/0022222020 0.0624957 222222220//0022222200 0.0594668 222222222//0022222000 -0.0594664 2222222/2/00022222/\0 -0.0593803 22222222//00022222/\0 -0.0555771 22222222/000/22222200 0.0552088 222222222000022222/0/ -0.0552082 2222222//200022222200 0.0514259 2222222//000022222220 -0.0514254 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 0.00291681 -0.00689676 0.92538473 Singles 0.06574751 -0.18549629 -0.39941720 Pairs 0.15437597 -0.68092993 -1.46620254 Total 1.22304029 -0.87332298 -0.94023501 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.71432313 Nuclear energy 212.10772655 Kinetic energy 279.57717139 One electron energy -796.92583123 Two electron energy 305.16354654 Virial quotient -1.00027680 Correlation energy -0.94023501 !RSPT2 STATE 1.1 Energy -279.654558135884 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.00000720 Dipole moment /Debye 0.00000000 0.00000000 -0.00001831 !RSPT expec <1.1|H|1.1> -279.504049920287 Correlation energy -0.96586779 !RSPT3 STATE 1.1 Energy -279.680190916978 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 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 * 68001.73 12629.34 8321.05 12512.81 13164.84 12793.26 8531.51 10.99 37.78 0.01 REAL TIME * 68280.20 SEC DISK USED * 7.48 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: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 724 conf 1692 CSFs N elec internal: 254352 conf 1737450 CSFs N-1 el internal: 194082 conf 2224914 CSFs N-2 el internal: 67434 conf 1221294 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: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 6 0 3 ) Number of external orbitals: 318 ( 114 60 96 48 ) 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -278.67209586 1 -278.71432313 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.63D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 2224914 Number of internal configurations: 809484 Number of singly external configurations: 126493686 Number of doubly external configurations: 5592321 Total number of contracted configurations: 132895491 Total number of uncontracted configurations:16846625646 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.62D-02 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79950605 Zeroth-order valence energy: -14.76654653 Zeroth-order total energy: -138.45832602 First-order energy: -140.21376984 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 25.67 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5906423 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 1.07324590 -0.02197377 -278.69406963 -0.02197377 -0.88422181 0.73D-01 0.16D+00 658.89 2 1 2 1.23026852 -0.95361857 -279.62571444 -0.93164480 0.00218797 0.15D-03 0.37D-03 862.72 3 1 2 1.22972947 -0.95504614 -279.62714200 -0.00142757 -0.00125854 0.11D-04 0.27D-05 1066.28 4 1 2 1.22985154 -0.95511862 -279.62721448 -0.00007248 0.00006430 0.11D-06 0.33D-06 1269.45 5 1 2 1.22985472 -0.95512073 -279.62721659 -0.00000211 -0.00003028 0.16D-07 0.39D-08 1471.94 6 1 2 1.22985744 -0.95512159 -279.62721745 -0.00000086 0.00000185 0.22D-09 0.60D-09 1673.26 7 1 2 1.22985773 -0.95512168 -279.62721754 -0.00000009 -0.00000098 0.35D-10 0.10D-10 1875.25 Energies without level shift correction: 7 1 2 1.22985773 -0.88616436 -279.55826022 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00714793 0.00307818 Space S -0.19674343 0.07189985 Space P -0.68227300 0.15487970 ===================================== Analysis of CPU times by interactions ===================================== I S P I 32.8% S 9.7% 11.1% P 0.0% 43.5% 0.1% Initialization: 1.5% Other: 1.2% Total CPU: 1875.2 seconds ===================================== gnormi= 1.00307818 gnorms= 0.07189985 gnormp= 0.15487970 gnorm= 1.22985773 ecorri= -0.00714793 ecorrs= -0.19674343 ecorrp= -0.68227300 ecorr= -0.95512168 Reference coefficients greater than 0.0500000 ============================================= 22222222//00022222200 0.6405673 222222222000022222//0 0.6405672 2222222/2/00022222\/0 -0.2219760 22222222/0/0022222/\0 -0.1698912 2222222//200022222200 -0.1139750 22222222/0/0022222\/0 -0.1138453 222222220//0022222200 -0.1130306 2222222/\/\0022222//0 0.0702860 22222220//00022222220 -0.0503725 222222202200022222//0 -0.0503719 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 0.00307818 -0.00714793 0.93971344 Singles 0.07189985 -0.19674345 -0.42410625 Pairs 0.15487970 -0.68227304 -1.47072886 Total 1.22985773 -0.88616442 -0.95512168 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.67209586 Nuclear energy 212.10772655 Kinetic energy 279.53239944 One electron energy -796.81457439 Two electron energy 305.07963030 Virial quotient -1.00033920 Correlation energy -0.95512168 !RSPT2 STATE 2.1 Energy -279.627217539351 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.07720228 Dipole moment /Debye 0.00000000 0.00000000 0.19621577 !RSPT expec <2.1|H|2.1> -279.466984060439 Correlation energy -0.97759950 !RSPT3 STATE 2.1 Energy -279.649695366673 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 80908.80 12907.07 12629.34 8321.05 12512.81 13164.84 12793.26 8531.51 10.99 37.78 0.01 REAL TIME * 81239.12 SEC DISK USED * 7.48 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: 6 Maximum number of spin couplings: 297 Reference space: 746 conf 1710 CSFs N elec internal: 247512 conf 1714410 CSFs N-1 el internal: 189414 conf 2176650 CSFs N-2 el internal: 69186 conf 1229874 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: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 6 0 3 ) Number of external orbitals: 318 ( 114 60 96 48 ) 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: 14 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.67209586 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.58D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 2176650 Number of internal configurations: 798480 Number of singly external configurations: 123887772 Number of doubly external configurations: 5592321 Total number of contracted configurations: 130278573 Total number of uncontracted configurations:16963203246 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.62D-02 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79950605 Zeroth-order valence energy: -14.76654648 Zeroth-order total energy: -138.45832597 First-order energy: -140.21376989 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 25.38 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5825914 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 1.07324574 -0.02197372 -278.69406959 -0.02197372 -0.88422134 0.73D-01 0.16D+00 327.83 2 1 1 1.23026804 -0.95361767 -279.62571353 -0.93164395 0.00218802 0.15D-03 0.37D-03 526.72 3 1 1 1.22972954 -0.95504604 -279.62714191 -0.00142837 -0.00125861 0.11D-04 0.27D-05 724.64 4 1 1 1.22985162 -0.95511853 -279.62721439 -0.00007248 0.00006430 0.11D-06 0.33D-06 921.57 5 1 1 1.22985479 -0.95512063 -279.62721650 -0.00000211 -0.00003028 0.16D-07 0.39D-08 1118.17 6 1 1 1.22985751 -0.95512149 -279.62721736 -0.00000086 0.00000185 0.22D-09 0.60D-09 1314.31 7 1 1 1.22985781 -0.95512158 -279.62721745 -0.00000009 -0.00000098 0.35D-10 0.10D-10 1510.83 Energies without level shift correction: 7 1 1 1.22985781 -0.88616424 -279.55826010 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00714851 0.00307878 Space S -0.19674322 0.07189977 Space P -0.68227251 0.15487926 ===================================== Analysis of CPU times by interactions ===================================== I S P I 18.8% S 12.0% 13.4% P 0.0% 52.3% 0.1% Initialization: 1.9% Other: 1.5% Total CPU: 1510.8 seconds ===================================== gnormi= 1.00307878 gnorms= 0.07189977 gnormp= 0.15487926 gnorm= 1.22985781 ecorri= -0.00714851 ecorrs= -0.19674322 ecorrp= -0.68227251 ecorr= -0.95512158 Reference coefficients greater than 0.0500000 ============================================= 222222222/00022222/00 0.6405674 22222222/0000222222/0 0.6405670 2222222/\/000222222/0 -0.1856865 22222222//\0022222/00 0.1383041 22222222///0022222\00 0.1353019 2222222///000222222\0 0.1317621 2222222/2000022222/20 -0.1139745 2222222220/00222220/0 -0.1130303 22222222/\/0022222/00 -0.0729855 2222222//0/0022222\20 0.0545164 2222222/2//00222220\0 0.0532992 22222220/2000222222/0 -0.0503727 222222202/00022222/20 -0.0503727 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 0.00307878 -0.00714851 0.93971210 Singles 0.07189977 -0.19674324 -0.42410582 Pairs 0.15487926 -0.68227255 -1.47072786 Total 1.22985781 -0.88616430 -0.95512158 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.67209586 Nuclear energy 212.10772655 Kinetic energy 279.53239137 One electron energy -796.81455489 Two electron energy 305.07961089 Virial quotient -1.00033923 Correlation energy -0.95512158 !RSPT2 STATE 1.3 Energy -279.627217445606 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.07717959 Dipole moment /Debye 0.00000000 0.00000000 -0.19615809 !RSPT expec <1.3|H|1.3> -279.466985063427 Correlation energy -0.97760080 !RSPT3 STATE 1.3 Energy -279.649696659432 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT CPU TIMES * 93307.44 12398.64 12907.07 12629.34 8321.05 12512.81 13164.84 12793.26 8531.51 10.99 37.78 REAL TIME * 93685.97 SEC DISK USED * 7.48 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -279.649696659432 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 -279.64969666 -279.64969537 -279.68019092 -279.85636941 -279.65135833 -279.65135607 -279.68189270 -279.85620736 ********************************************************************************************************************************** Molpro calculation terminated