Working directory : /state/partition1/1197628/molpro.HcIoVMUbwc/ Global scratch directory : /state/partition1/1197628/molpro.HcIoVMUbwc/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1197628/molpro.HcIoVMUbwc/ id : irsamc Nodes nprocs compute-15-1.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 ***,cyclopropenone, CASPT3(6,7)/aug-cc-pVTZ calculation of S0 and 3 A1 triplet state memory,2000,m file,2,cycloprop_sa4cas7_avtz_3a1.wfu GEOMTYP=xyz BOHR GEOMETRY={ C 0.00000000 1.27491826 -1.86930519 C 0.00000000 -1.27491826 -1.86930519 C 0.00000000 0.00000000 0.51814554 O 0.00000000 0.00000000 2.79326776 H 0.00000000 2.92791371 -3.05679837 H 0.00000000 -2.92791371 -3.05679837} BASIS=AVTZ INT {MULTI occ,8,4,5,1 closed,8,0,3,0 wf,28,1,0 wf,28,1,2 state,3 canonical print,orbitals,civector} {RS3,shift=0.3 wf,28,1,0} {RS3,shift=0.3 wf,28,1,2} {RS3,shift=0.3 wf,28,1,2 state,1,2} {RS3,shift=0.3 wf,28,1,2 state,1,3} {RS3,shift=0.3,ipea=0.25 wf,28,1,0} {RS3,shift=0.3,ipea=0.25 wf,28,1,2} {RS3,shift=0.3,ipea=0.25 wf,28,1,2 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,28,1,2 state,1,3} Commands initialized (810), CPU time= 0.01 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 * cyclopropenone, CASPT3(6,7)/aug-cc-pVTZ calculation of S0 and 3 A1 tri 64 bit serial version DATE: 03-Feb-22 TIME: 21:48:39 ********************************************************************************************************************************** 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 cycloprop_sa4cas7_avtz_3a1.wfu assigned. Implementation=df Size= 36.27 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(2:4) = 0.00000000 0.00000000 0.00000000 _DMY(2:4) = 0.00000000 0.00000000 0.00000000 _DMZ(1:4) = -1.64173737 -0.59251436 0.50713434 -0.49528232 _ENERGY(1:4) = -189.63384175 -189.39175674 -189.38673973 -189.33878681 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 95.53596772 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2145.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 07-Aug-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/CYCLOPROPENONE/molpro.xml _PGROUP = C2v _TIME = 13:06:07 _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) = 6.17213999 6.17213999 6.17213999 6.17213999 _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) = -3.09024370 -3.09024370 -3.09024370 -3.09024370 _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 -0.00000000 -0.00000000 _TRDMZ(1:6) = -0.00000000 -0.00000000 -0.34734512 -0.00000000 -0.40863303 -0.09068053 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 2146 2147 2148 BASIS MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.02 REAL TIME * 0.49 SEC DISK USED * 47.75 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 C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 1.274918260 -1.869305190 2 C 6.00 0.000000000 -1.274918260 -1.869305190 3 C 6.00 0.000000000 0.000000000 0.518145540 4 O 8.00 0.000000000 0.000000000 2.793267760 5 H 1.00 0.000000000 2.927913710 -3.056798370 6 H 1.00 0.000000000 -2.927913710 -3.056798370 Bond lengths in Bohr (Angstrom) 1-2 2.549836520 1-3 2.706536081 1-5 2.035321599 2-3 2.706536081 2-6 2.035321599 ( 1.349315378) ( 1.432237215) ( 1.077045807) ( 1.432237215) ( 1.077045807) 3-4 2.275122220 ( 1.203942831) Bond angles 1-2-3 61.89741755 1-2-6 144.30696217 1-3-2 56.20516489 1-3-4 151.89741755 2-1-3 61.89741755 2-1-5 144.30696217 2-3-4 151.89741755 3-1-5 153.79562028 3-2-6 153.79562028 NUCLEAR CHARGE: 28 NUMBER OF PRIMITIVE AOS: 322 NUMBER OF SYMMETRY AOS: 282 NUMBER OF CONTRACTIONS: 230 ( 84A1 + 45B1 + 68B2 + 33A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 4 ( 3A1 + 0B1 + 1B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 18 ( 8A1 + 3B1 + 6B2 + 1A2 ) NUCLEAR REPULSION ENERGY 95.53596772 Eigenvalues of metric 1 0.265E-04 0.293E-04 0.818E-04 0.378E-03 0.510E-03 0.773E-03 0.106E-02 0.123E-02 2 0.915E-03 0.314E-02 0.405E-02 0.104E-01 0.108E-01 0.147E-01 0.247E-01 0.315E-01 3 0.180E-04 0.205E-04 0.668E-04 0.149E-03 0.441E-03 0.651E-03 0.711E-03 0.109E-02 4 0.733E-03 0.407E-02 0.600E-02 0.784E-02 0.119E-01 0.146E-01 0.330E-01 0.495E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 548.667 MB (compressed) written to integral file ( 60.9%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 90461370. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 15995691 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 112642132. AND WROTE 87550509. INTEGRALS IN 255 RECORDS. CPU TIME: 1.25 SEC, REAL TIME: 1.63 SEC SORT2 READ 87550509. AND WROTE 90461370. INTEGRALS IN 2093 RECORDS. CPU TIME: 1.01 SEC, REAL TIME: 1.26 SEC FILE SIZES: FILE 1: 579.9 MBYTE, FILE 4: 1069.6 MBYTE, TOTAL: 1649.5 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 468.54 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 2146 2147 2148 BASIS MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 6.73 6.60 0.02 REAL TIME * 8.22 SEC DISK USED * 1.57 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 ( 8 0 3 0 ) Number of active orbitals: 7 ( 0 4 2 1 ) Number of external orbitals: 212 ( 76 41 63 32 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 152 (321 determinants, 1225 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=1 Number of states: 3 Number of CSFs: 142 (169 determinants, 735 intermediate states) Molecular orbitals read from record 2145.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2145.2 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 0.25000 Number of orbital rotations: 1125 ( 6 closed/active, 797 closed/virtual, 0 active/active, 322 active/virtual ) Total number of variables: 1953 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 3 4 0 -189.43778126 -189.43778126 0.00000000 0.00000000 0.00000000 0.00000000 0.98E-10 1.24 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.69E-11) Final energy: -189.43778126 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 0.99822 2.1 2.00000 0.00000 3 1 s 1.00047 3.1 2.00000 0.00000 1 1 s 1.00005 4.1 2.00000 0.00000 3 2 s 0.43240 3 1 pz 0.26172 4 2 s 0.82148 5.1 2.00000 0.00000 1 2 s 0.75074 1 1 py -0.32473 3 2 s 0.36062 3 1 pz -0.33252 6.1 2.00000 0.00000 1 2 s -0.39204 1 1 pz 0.45833 3 2 s 0.49104 4 2 s -0.30562 4 1 pz -0.38546 5 1 s -0.49906 5 3 s 0.26070 7.1 2.00000 0.00000 1 1 pz 0.26198 1 1 py -0.39126 3 1 pz -0.41846 4 2 s 0.32859 4 1 pz 0.61447 5 1 s -0.45431 8.1 2.00000 0.00000 1 1 pz 0.43953 1 1 py 0.76316 3 1 pz -0.30482 4 1 pz 0.28537 5 1 s 0.34524 1.2 1.00000 0.00000 1 1 px 0.63735 3 1 px 0.49251 4 1 px 0.26122 2.2 1.00000 0.00000 1 1 px 0.43060 4 1 px -0.80190 3.2 1.00000 0.00000 1 1 px -0.37688 3 1 px 0.84908 4 1 px -0.59001 4.2 1.00000 0.00000 1 1 px -0.29255 1 4 px 0.66367 3 4 px 0.35572 1.3 2.00000 0.00000 1 1 s 1.00047 2.3 2.00000 0.00000 1 2 s 0.73456 1 1 py 0.35183 3 1 py 0.26547 5 1 s 0.62229 5 3 s -0.30343 3.3 2.00000 0.00000 1 1 pz 0.56717 3 1 py 0.61125 4 1 py 0.30503 5 1 s -0.48735 5 3 s 0.27247 4.3 1.00000 0.00000 1 4 s -0.29200 1 1 pz -0.36013 4 1 py 0.88598 5.3 1.00000 0.00000 1 4 s 0.28594 1 3 py -0.91694 1 3 pz 0.74804 1 4 py -0.93115 1 4 pz 0.84112 3 4 py 0.49488 5 3 s 1.31250 5 4 s 2.71501 1.4 1.00000 0.00000 1 1 px 1.19866 CI Coefficients of symmetry 1 (Singlet) ======================================= 2200 20 0 0.94248080 2ab0 20 0 -0.15707096 2ba0 20 0 0.15707096 2020 20 0 -0.11265683 0200 20 2 -0.10265158 ba00 20 2 -0.09144857 ab00 20 2 0.09144857 2000 20 2 -0.06571019 ba20 20 0 0.05399674 ab20 20 0 -0.05399674 Energy: -189.63384175 CI Coefficients of symmetry 1 (Triplet) ======================================= 2a0a 20 0 -0.05184903 -0.04013359 0.94729628 2200 aa 0 -0.27442180 0.93208509 0.02413711 2aa0 20 0 0.91886288 0.26786760 0.04898251 a2a0 20 0 -0.18304561 -0.05412944 -0.09567597 a20a 20 0 -0.03464709 -0.01479264 0.15126633 abaa 20 0 -0.03452798 -0.01338575 0.13232193 0aa0 20 2 -0.11802185 -0.03440125 -0.01878203 2ba0 aa 0 0.02969330 -0.11746809 -0.00405352 aaba 20 0 0.01472738 0.00729326 -0.11467638 20aa 20 0 -0.03444489 -0.01295002 0.10139444 0200 aa 2 0.02821878 -0.09588529 -0.00255668 aa00 20 2 0.09508250 0.02696734 0.05153972 0a2a 20 0 0.01404670 0.00645949 -0.09043031 2ab0 aa 0 -0.02801909 0.08891080 0.00090394 a0a0 20 2 0.08521145 0.02469729 0.02027552 0a0a 20 2 -0.00090607 0.00169459 -0.07694457 0220 aa 0 0.01942898 -0.06687655 -0.00161139 ba00 aa 2 0.01852250 -0.06331640 -0.00179896 ab00 aa 2 -0.01836453 0.06086961 0.00142927 aa20 20 0 -0.06061581 -0.01804216 -0.02433807 2020 aa 0 0.01714704 -0.05345607 -0.00157331 Energy: -189.39175674 -189.38673973 -189.33878681 Results for state 1.1 Singlet ============================= !MCSCF STATE 1.1 Singlet Energy -189.633841747199 Nuclear energy 95.53596772 Kinetic energy 190.00505328 One electron energy -447.36568254 Two electron energy 162.19587308 Virial ratio 1.99804631 !MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -1.64173737 Dipole moment /Debye 0.00000000 0.00000000 -4.17260686 Results for state 1.1 Triplet ============================= !MCSCF STATE 1.1 Triplet Energy -189.391756744101 Nuclear energy 95.53596772 Kinetic energy 190.08938676 One electron energy -446.33464509 Two electron energy 161.40692063 Virial ratio 1.99632999 !MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -0.59251436 Dipole moment /Debye 0.00000000 0.00000000 -1.50592264 Results for state 2.1 Triplet ============================= !MCSCF STATE 2.1 Triplet Energy -189.386739727360 Nuclear energy 95.53596772 Kinetic energy 188.66153489 One electron energy -441.44906723 Two electron energy 156.52635978 Virial ratio 2.00384395 !MCSCF STATE 2.1 Triplet Dipole moment 0.00000000 0.00000000 0.50713434 Dipole moment /Debye 0.00000000 0.00000000 1.28892250 Results for state 3.1 Triplet ============================= !MCSCF STATE 3.1 Triplet Energy -189.338786806477 Nuclear energy 95.53596772 Kinetic energy 188.86634058 One electron energy -441.99911687 Two electron energy 157.12436235 Virial ratio 2.00250148 !MCSCF STATE 3.1 Triplet Dipole moment 0.00000000 0.00000000 -0.49528232 Dipole moment /Debye 0.00000000 0.00000000 -1.25879964 State-averaged charge density matrix saved on record 2145.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1 Singlet|DMZ|1.1 Singlet> -1.641737366350 au = -4.172606855568 Debye !MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -0.592514357596 au = -1.505922640979 Debye !MCSCF expec <2.1 Triplet|DMZ|2.1 Triplet> 0.507134342091 au = 1.288922501172 Debye !MCSCF expec <3.1 Triplet|DMZ|3.1 Triplet> -0.495282320570 au = -1.258799640314 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.68511 4 1 s 0.99822 2.1 2.00000 -11.39181 3 1 s 1.00047 3.1 2.00000 -11.34636 1 1 s 1.00005 4.1 2.00000 -1.49371 3 2 s 0.43240 3 1 pz 0.26172 4 2 s 0.82148 5.1 2.00000 -1.25784 1 2 s 0.75074 1 1 py -0.32473 3 2 s 0.36062 3 1 pz -0.33252 6.1 2.00000 -0.83910 1 2 s -0.39204 1 1 pz 0.45833 3 2 s 0.49104 4 2 s -0.30562 4 1 pz -0.38546 5 1 s -0.49906 5 3 s 0.26070 7.1 2.00000 -0.77725 1 1 pz 0.26198 1 1 py -0.39126 3 1 pz -0.41846 4 2 s 0.32859 4 1 pz 0.61447 5 1 s -0.45431 8.1 2.00000 -0.60679 1 1 pz 0.43953 1 1 py 0.76316 3 1 pz -0.30482 4 1 pz 0.28537 5 1 s 0.34524 1.2 1.86514 -0.61485 1 1 px 0.43626 3 1 px 0.53186 4 1 px 0.54089 2.2 1.53413 -0.41885 1 1 px 0.63180 4 1 px -0.65509 3.2 0.25922 0.05941 1 4 px 0.67144 3 1 px -0.33787 3 4 px 0.28093 4.2 0.29293 0.12366 1 1 px -0.46804 3 1 px 0.78188 4 1 px -0.58984 1.3 2.00000 -11.34480 1 1 s 1.00047 2.3 2.00000 -0.85793 1 2 s 0.73456 1 1 py 0.35183 3 1 py 0.26547 5 1 s 0.62229 5 3 s -0.30343 3.3 2.00000 -0.63497 1 1 pz 0.56717 3 1 py 0.61125 4 1 py 0.30503 5 1 s -0.48735 5 3 s 0.27247 4.3 1.74795 -0.47627 1 4 s -0.29423 1 1 pz -0.36049 4 1 py 0.88697 5.3 0.25158 0.03597 1 4 s 0.28364 1 3 py -0.91524 1 3 pz 0.74733 1 4 py -0.93129 1 4 pz 0.84132 3 4 py 0.49466 5 3 s 1.31118 5 4 s 2.71538 1.4 0.04904 0.14537 1 1 px 1.19866 Canonical orbital dump (state averaged) at molpro section 2145.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 (Singlet) ======================================= 2200 20 0 0.93828508 2b0a 20 0 0.15846482 2a0b 20 0 -0.15846482 2000 20 2 -0.13321457 0202 20 0 -0.08417031 ba00 20 2 -0.07908427 ab00 20 2 0.07908427 2002 20 0 -0.06972904 ab02 20 0 -0.05716015 ba02 20 0 0.05716015 2ab0 20 0 0.05103786 2ba0 20 0 -0.05103786 Energy: -189.63384175 CI Coefficients of symmetry 1 (Triplet) ======================================= 2200 aa 0 -0.27505880 0.93437052 0.02418965 2aa0 20 0 -0.38556394 -0.13503627 0.84588118 2a0a 20 0 0.68880071 0.19027892 0.40212999 a20a 20 0 -0.46626760 -0.13459940 -0.18578032 a2a0 20 0 0.20168652 0.06358159 -0.14695932 abaa 20 0 0.04916514 0.01844735 -0.15659115 a00a 20 2 0.11226896 0.03188988 0.05264207 aaab 20 0 0.00864192 0.00016153 0.10488556 aa00 20 2 0.09601449 0.02726413 0.05149693 0aa2 20 0 0.01634871 0.00725799 -0.09508943 2b0a aa 0 0.02380434 -0.09426982 -0.00425182 2000 aa 2 0.02581965 -0.08693724 -0.00226783 0a0a 20 2 -0.07131890 -0.02026110 -0.03236436 2a0b aa 0 -0.02224013 0.06992988 0.00056106 ba00 aa 2 0.01951916 -0.06703390 -0.00191859 ab00 aa 2 -0.01935992 0.06456285 0.00154663 2002 aa 0 0.01943514 -0.06290473 -0.00111797 0202 aa 0 0.01697970 -0.05735509 -0.00153122 aaba 20 0 -0.05526163 -0.01673063 0.00317251 a0a0 20 2 -0.04719876 -0.01534005 0.05384223 aa20 20 0 -0.01086475 -0.00200046 -0.05214828 Energy: -189.39175674 -189.38673973 -189.33878681 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.43 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 2146 2147 2148 BASIS MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 9.07 2.34 6.60 0.02 REAL TIME * 10.72 SEC DISK USED * 1.57 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: 7 Maximum number of spin couplings: 132 Reference space: 127 conf 152 CSFs N elec internal: 13104 conf 32046 CSFs N-1 el internal: 11977 conf 43708 CSFs N-2 el internal: 5299 conf 24864 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: 12 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 7 ( 5 0 2 0 ) Number of active orbitals: 7 ( 0 4 2 1 ) Number of external orbitals: 212 ( 76 41 63 32 ) Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.56 sec, npass= 1 Memory used: 1.60 MW Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -189.63384175 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-04 Number of N-2 electron functions: 196 Number of N-1 electron functions: 43708 Number of internal configurations: 8298 Number of singly external configurations: 2109920 Number of doubly external configurations: 1112300 Total number of contracted configurations: 3230518 Total number of uncontracted configurations: 150448514 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.70D-01 FXMAX= 0.37D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64294556 Zeroth-order valence energy: -14.19332328 Zeroth-order total energy: -122.30030113 First-order energy: -67.33354062 Diagonal Coupling coefficients finished. Storage: 3421105 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 681078 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 1.05555479 -0.01666644 -189.65050818 -0.01666644 -0.61967416 0.56D-01 0.11D+00 1.48 2 1 1 1.16451111 -0.65059600 -190.28443775 -0.63392956 0.00614628 0.85D-03 0.49D-03 2.57 3 1 1 1.15802194 -0.65113132 -190.28497307 -0.00053532 -0.00165643 0.33D-04 0.88D-05 3.65 4 1 1 1.15841811 -0.65130907 -190.28515082 -0.00017775 0.00022938 0.15D-05 0.36D-06 4.73 5 1 1 1.15839138 -0.65130338 -190.28514513 0.00000569 -0.00004774 0.83D-07 0.16D-07 5.80 6 1 1 1.15839468 -0.65130450 -190.28514625 -0.00000112 0.00000925 0.47D-08 0.85D-09 6.88 7 1 1 1.15839447 -0.65130443 -190.28514618 0.00000007 -0.00000203 0.28D-09 0.47D-10 7.95 Energies without level shift correction: 7 1 1 1.15839447 -0.60378609 -190.23762784 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00391218 0.00184681 Space S -0.12433712 0.04921474 Space P -0.47553679 0.10733292 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.4% S 16.0% 9.9% P 0.3% 51.8% 1.4% Initialization: 11.6% Other: 3.6% Total CPU: 8.0 seconds ===================================== gnormi= 1.00184681 gnorms= 0.04921474 gnormp= 0.10733292 gnorm= 1.15839447 ecorri= -0.00391218 ecorrs= -0.12433712 ecorrp= -0.47553679 ecorr= -0.65130443 Reference coefficients greater than 0.0500000 ============================================= 22222220022200 0.9382851 222222/0\22200 -0.2241031 22222200022202 -0.1332144 22222/\0022202 0.1118423 22222020222200 -0.0841704 22222/\0222200 -0.0808366 222222/\022200 0.0721785 22222200222200 -0.0697289 22222/20\22200 0.0636487 22222220022/\0 0.0599357 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 58 1.4 1.4 15.3 15.3 1 1 1 0.07984025 58 1.4 1.4 12.3 12.3 1 1 1 0.07873107 58 1.4 1.4 12.3 15.3 1 1 1 -0.06661351 29 2.2 2.2 12.3 12.3 1 1 1 0.05652073 29 2.2 2.2 15.3 15.3 1 1 1 0.05650748 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 0.00184681 -0.00391218 0.64286486 Singles 0.04921474 -0.12433747 -0.26824543 Pairs 0.10733292 -0.47553697 -1.02592386 Total 1.15839447 -0.60378662 -0.65130443 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.63384175 Nuclear energy 95.53596772 Kinetic energy 189.92682896 One electron energy -446.35723957 Two electron energy 160.53612567 Virial quotient -1.00188661 Correlation energy -0.65130443 !RSPT2 STATE 1.1 Energy -190.285146177452 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.54747127 Dipole moment /Debye 0.00000000 0.00000000 -3.93302203 !RSPT expec <1.1|H|1.1> -190.204562439702 Correlation energy -0.66112001 !RSPT3 STATE 1.1 Energy -190.294961756737 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.43 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 2146 2147 2148 BASIS MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 41.16 32.08 2.34 6.60 0.02 REAL TIME * 43.37 SEC DISK USED * 1.57 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: 6 Maximum number of spin couplings: 297 Reference space: 92 conf 142 CSFs N elec internal: 12600 conf 50302 CSFs N-1 el internal: 10738 conf 73101 CSFs N-2 el internal: 4142 conf 42134 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: 12 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 7 ( 5 0 2 0 ) Number of active orbitals: 7 ( 0 4 2 1 ) Number of external orbitals: 212 ( 76 41 63 32 ) Molecular orbitals read from record 2145.2 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 -189.39175674 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-04 Number of N-2 electron functions: 196 Number of N-1 electron functions: 73101 Number of internal configurations: 12722 Number of singly external configurations: 3503934 Number of doubly external configurations: 1112300 Total number of contracted configurations: 4628956 Total number of uncontracted configurations: 254484542 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D+00 FXMAX= 0.28D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64294556 Zeroth-order valence energy: -14.03295544 Zeroth-order total energy: -122.13993329 First-order energy: -67.25182345 Diagonal Coupling coefficients finished. Storage: 4826192 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1866169 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 1.05539662 -0.01661899 -189.40837573 -0.01661899 -0.60801895 0.55D-01 0.12D+00 1.15 2 1 1 1.17308698 -0.65046370 -190.04222045 -0.63384471 0.00201835 0.48D-03 0.38D-03 2.69 3 1 1 1.16731900 -0.65019392 -190.04195067 0.00026978 -0.00078638 0.14D-04 0.42D-05 4.21 4 1 1 1.16775280 -0.65034375 -190.04210049 -0.00014983 0.00005328 0.55D-06 0.13D-06 5.75 5 1 1 1.16773308 -0.65033834 -190.04209508 0.00000541 -0.00001289 0.26D-07 0.43D-08 7.27 6 1 1 1.16773727 -0.65033962 -190.04209636 -0.00000128 0.00000144 0.16D-08 0.19D-09 8.79 7 1 1 1.16773725 -0.65033961 -190.04209635 0.00000001 -0.00000036 0.86D-10 0.11D-10 10.30 Energies without level shift correction: 7 1 1 1.16773725 -0.60001843 -189.99177518 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00403437 0.00245063 Space S -0.11643633 0.05277511 Space P -0.47954772 0.11251151 ===================================== Analysis of CPU times by interactions ===================================== I S P I 7.9% S 17.2% 21.7% P 0.2% 46.9% 1.1% Initialization: 1.7% Other: 3.5% Total CPU: 10.3 seconds ===================================== gnormi= 1.00245063 gnorms= 0.05277511 gnormp= 0.11251151 gnorm= 1.16773725 ecorri= -0.00403437 ecorrs= -0.11643633 ecorrp= -0.47954772 ecorr= -0.65033961 Reference coefficients greater than 0.0500000 ============================================= 222222/0/22200 0.6888234 22222/20/22200 -0.4662838 222222//022200 -0.3855807 22222220022//0 -0.2749456 22222/2/022200 0.2016951 22222/00/22202 0.1122741 22222//0022202 0.0960170 222220/0/22202 -0.0713219 22222//\/22200 -0.0641557 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 58 1.4 1.4 12.3 12.3 1 1 1 0.08806589 58 1.4 1.4 15.3 15.3 1 1 1 0.08491206 58 1.4 1.4 12.3 15.3 1 1 1 -0.07330250 58 1.4 1.4 15.3 17.3 1 1 1 -0.05303749 58 1.4 1.4 12.3 17.3 1 1 1 0.05236177 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 0.00245063 -0.00403437 0.64159424 Singles 0.05277511 -0.11643637 -0.25240282 Pairs 0.11251151 -0.47954775 -1.03953103 Total 1.16773725 -0.60001850 -0.65033961 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.39175674 Nuclear energy 95.53596772 Kinetic energy 190.29225326 One electron energy -445.54315802 Two electron energy 159.96509395 Virial quotient -0.99868541 Correlation energy -0.65033961 !RSPT2 STATE 1.1 Energy -190.042096353839 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.51237244 Dipole moment /Debye 0.00000000 0.00000000 -1.30223554 !RSPT expec <1.1|H|1.1> -189.950655885999 Correlation energy -0.65264745 !RSPT3 STATE 1.1 Energy -190.044404195603 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.43 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 2146 2147 2148 BASIS MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 90.21 49.05 32.08 2.34 6.60 0.02 REAL TIME * 93.13 SEC DISK USED * 1.57 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: 28 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 92 conf 142 CSFs N elec internal: 12600 conf 50302 CSFs N-1 el internal: 10738 conf 73101 CSFs N-2 el internal: 4142 conf 42134 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: 12 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 7 ( 5 0 2 0 ) Number of active orbitals: 7 ( 0 4 2 1 ) Number of external orbitals: 212 ( 76 41 63 32 ) Molecular orbitals read from record 2145.2 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 2 -189.38673973 1 -189.39175674 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.60D-05 Number of N-2 electron functions: 196 Number of N-1 electron functions: 73101 Number of internal configurations: 12722 Number of singly external configurations: 3503934 Number of doubly external configurations: 1112300 Total number of contracted configurations: 4628956 Total number of uncontracted configurations: 254484542 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.71D-01 FXMAX= 0.34D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64294556 Zeroth-order valence energy: -17.25531140 Zeroth-order total energy: -125.36228925 First-order energy: -64.02445048 Diagonal Coupling coefficients finished. Storage: 4826192 words, CPU-Time: 0.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1866169 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 1.06130799 -0.01839240 -189.40513212 -0.01839240 -0.57529924 0.61D-01 0.96D-01 1.68 2 1 2 1.16561591 -0.64371812 -190.03045784 -0.62532572 -0.00203168 0.51D-03 0.13D-03 3.22 3 1 2 1.17021716 -0.64638843 -190.03312815 -0.00267031 -0.00085375 0.14D-04 0.13D-05 4.75 4 1 2 1.17050749 -0.64649870 -190.03323843 -0.00011027 -0.00004616 0.12D-05 0.51D-07 6.27 5 1 2 1.17055199 -0.64651311 -190.03325284 -0.00001442 -0.00001838 0.69D-07 0.47D-08 7.80 6 1 2 1.17056039 -0.64651570 -190.03325542 -0.00000258 -0.00000180 0.95D-08 0.25D-09 9.32 7 1 2 1.17056296 -0.64651647 -190.03325620 -0.00000077 -0.00000080 0.64D-09 0.39D-10 10.84 8 1 2 1.17056361 -0.64651666 -190.03325639 -0.00000019 -0.00000011 0.98D-10 0.23D-11 12.36 Energies without level shift correction: 8 1 2 1.17056361 -0.59534758 -189.98208731 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01081950 0.00730707 Space S -0.14967117 0.06396280 Space P -0.43485691 0.09929374 ===================================== Analysis of CPU times by interactions ===================================== I S P I 10.9% S 16.7% 21.1% P 0.1% 45.6% 0.9% Initialization: 1.3% Other: 3.4% Total CPU: 12.4 seconds ===================================== gnormi= 1.00730707 gnorms= 0.06396280 gnormp= 0.09929374 gnorm= 1.17056361 ecorri= -0.01081950 ecorrs= -0.14967117 ecorrp= -0.43485691 ecorr= -0.64651666 Reference coefficients greater than 0.0500000 ============================================= 22222220022//0 0.9343704 222222/0/22200 0.1902771 222222//022200 -0.1350402 22222/20/22200 -0.1345985 222222/0\22//0 0.1161070 22222/\0022//2 0.0930527 22222200022//2 -0.0869374 22222/2/022200 0.0635822 22222200222//0 -0.0629046 222222/\022//0 -0.0577711 22222020222//0 -0.0573549 Internal coefficients greater than 0.0500000 ============================================= 222222/0\2/2/0 0.0600043 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 0.00730707 -0.01081950 0.62301773 Singles 0.06396280 -0.14967109 -0.32507020 Pairs 0.09929374 -0.43485690 -0.94446419 Total 1.17056361 -0.59534749 -0.64651666 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.38673973 Nuclear energy 95.53596772 Kinetic energy 189.44743924 One electron energy -441.70970741 Two electron energy 156.14048331 Virial quotient -1.00309224 Correlation energy -0.64651666 !RSPT2 STATE 2.1 Energy -190.033256389101 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.42209424 Dipole moment /Debye 0.00000000 0.00000000 1.07278629 !RSPT expec <2.1|H|2.1> -189.939359058630 Correlation energy -0.64687610 !RSPT3 STATE 2.1 Energy -190.033615826476 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.43 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 2146 2147 2148 BASIS MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 141.29 51.08 49.05 32.08 2.34 6.60 0.02 REAL TIME * 144.99 SEC DISK USED * 1.57 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: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 1 Triplet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 92 conf 142 CSFs N elec internal: 12600 conf 50302 CSFs N-1 el internal: 10738 conf 73101 CSFs N-2 el internal: 4142 conf 42134 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: 12 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 7 ( 5 0 2 0 ) Number of active orbitals: 7 ( 0 4 2 1 ) Number of external orbitals: 212 ( 76 41 63 32 ) Molecular orbitals read from record 2145.2 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 3 -189.33878681 2 -189.38673973 1 -189.39175674 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-04 Number of N-2 electron functions: 196 Number of N-1 electron functions: 73101 Number of internal configurations: 12722 Number of singly external configurations: 3503934 Number of doubly external configurations: 1112300 Total number of contracted configurations: 4628956 Total number of uncontracted configurations: 254484542 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.91D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64294556 Zeroth-order valence energy: -16.82576339 Zeroth-order total energy: -124.93274124 First-order energy: -64.40604557 Diagonal Coupling coefficients finished. Storage: 4826192 words, CPU-Time: 0.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1866169 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 3 1.04839654 -0.01451896 -189.35330577 -0.01451896 -0.55947895 0.48D-01 0.99D-01 2.34 2 1 3 1.15162515 -0.61746012 -189.95624692 -0.60294116 -0.00153157 0.14D-03 0.11D-03 3.88 3 1 3 1.15527168 -0.61919766 -189.95798446 -0.00173754 -0.00034974 0.15D-05 0.46D-06 5.40 4 1 3 1.15545038 -0.61925550 -189.95804230 -0.00005784 -0.00001955 0.21D-07 0.82D-08 6.93 5 1 3 1.15546041 -0.61925856 -189.95804537 -0.00000307 -0.00000303 0.48D-09 0.14D-09 8.45 6 1 3 1.15546143 -0.61925886 -189.95804567 -0.00000030 -0.00000027 0.13D-10 0.46D-11 9.97 7 1 3 1.15546155 -0.61925890 -189.95804571 -0.00000004 -0.00000004 0.46D-12 0.13D-12 11.49 Energies without level shift correction: 7 1 3 1.15546155 -0.57262043 -189.91140724 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00586157 0.00278381 Space S -0.12045399 0.04993703 Space P -0.44630488 0.10274072 ===================================== Analysis of CPU times by interactions ===================================== I S P I 17.4% S 15.8% 19.5% P 0.2% 41.8% 1.3% Initialization: 1.5% Other: 2.6% Total CPU: 11.5 seconds ===================================== gnormi= 1.00278381 gnorms= 0.04993703 gnormp= 0.10274072 gnorm= 1.15546155 ecorri= -0.00586157 ecorrs= -0.12045399 ecorrp= -0.44630488 ecorr= -0.61925890 Reference coefficients greater than 0.0500000 ============================================= 222222//022200 0.8458812 222222/0/22200 0.4021300 22222/20/22200 -0.1857803 22222/2/022200 -0.1469593 22222/\//22200 -0.1450448 22222///\22200 0.1211114 222220//222200 -0.0950894 22222/0/022202 0.0538421 22222/00/22202 0.0526420 22222//2022200 -0.0521482 22222//0022202 0.0514970 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 58 1.4 1.4 15.3 15.3 1 1 1 0.05743286 58 1.4 1.4 12.3 12.3 1 1 1 0.05599990 RESULTS FOR STATE 3.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00278381 -0.00586157 0.60658092 Singles 0.04993703 -0.12045398 -0.26052931 Pairs 0.10274072 -0.44630487 -0.96531052 Total 1.15546155 -0.57262042 -0.61925890 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.33878681 Nuclear energy 95.53596772 Kinetic energy 189.59362978 One electron energy -442.15952281 Two electron energy 156.66550939 Virial quotient -1.00192209 Correlation energy -0.61925890 !RSPT2 STATE 3.1 Energy -189.958045707071 Properties without orbital relaxation: !RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.47835662 Dipole moment /Debye 0.00000000 0.00000000 -1.21578162 !RSPT expec <3.1|H|3.1> -189.884404838588 Correlation energy -0.63044066 !RSPT3 STATE 3.1 Energy -189.969227469886 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.43 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 2146 2147 2148 BASIS MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 191.49 50.20 51.08 49.05 32.08 2.34 6.60 0.02 REAL TIME * 195.89 SEC DISK USED * 1.57 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: 7 Maximum number of spin couplings: 132 Reference space: 127 conf 152 CSFs N elec internal: 13104 conf 32046 CSFs N-1 el internal: 11977 conf 43708 CSFs N-2 el internal: 5299 conf 24864 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: 12 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 7 ( 5 0 2 0 ) Number of active orbitals: 7 ( 0 4 2 1 ) Number of external orbitals: 212 ( 76 41 63 32 ) Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -189.63384175 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-04 Number of N-2 electron functions: 196 Number of N-1 electron functions: 43708 Number of internal configurations: 8298 Number of singly external configurations: 2109920 Number of doubly external configurations: 1112300 Total number of contracted configurations: 3230518 Total number of uncontracted configurations: 150448514 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.70D-01 FXMAX= 0.37D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64294556 Zeroth-order valence energy: -9.27865966 Zeroth-order total energy: -117.38563751 First-order energy: -72.24820424 Diagonal Coupling coefficients finished. Storage: 3421105 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 681078 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 1.04979702 -0.01493911 -189.64878085 -0.01493911 -0.61384834 0.50D-01 0.11D+00 0.69 2 1 1 1.16001611 -0.64492347 -190.27876522 -0.62998437 0.00521459 0.56D-03 0.43D-03 1.76 3 1 1 1.15345885 -0.64511944 -190.27896118 -0.00019597 -0.00136954 0.17D-04 0.60D-05 2.84 4 1 1 1.15387411 -0.64528454 -190.27912629 -0.00016511 0.00016389 0.62D-06 0.20D-06 3.91 5 1 1 1.15384462 -0.64527695 -190.27911870 0.00000759 -0.00003167 0.27D-07 0.69D-08 4.98 6 1 1 1.15384853 -0.64527818 -190.27911993 -0.00000123 0.00000536 0.12D-08 0.30D-09 6.05 7 1 1 1.15384816 -0.64527807 -190.27911981 0.00000011 -0.00000107 0.61D-10 0.14D-10 7.12 8 1 1 1.15384822 -0.64527809 -190.27911983 -0.00000002 0.00000021 0.31D-11 0.66D-12 8.18 Energies without level shift correction: 8 1 1 1.15384822 -0.59912362 -190.23296537 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00382892 0.00176009 Space S -0.12038511 0.04515004 Space P -0.47490960 0.10693809 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.3% S 18.0% 11.2% P 0.1% 58.2% 1.8% Initialization: 1.7% Other: 3.7% Total CPU: 8.2 seconds ===================================== gnormi= 1.00176009 gnorms= 0.04515004 gnormp= 0.10693809 gnorm= 1.15384822 ecorri= -0.00382892 ecorrs= -0.12038511 ecorrp= -0.47490960 ecorr= -0.64527809 Reference coefficients greater than 0.0500000 ============================================= 22222220022200 0.9382851 222222/0\22200 -0.2241031 22222200022202 -0.1332144 22222/\0022202 0.1118423 22222020222200 -0.0841704 22222/\0222200 -0.0808366 222222/\022200 0.0721785 22222200222200 -0.0697289 22222/20\22200 0.0636487 22222220022/\0 0.0599357 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 58 1.4 1.4 12.3 12.3 1 1 1 0.05978996 58 1.4 1.4 15.3 15.3 1 1 1 0.05904803 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 0.00176009 -0.00382892 0.63703027 Singles 0.04515004 -0.12038507 -0.25931830 Pairs 0.10693809 -0.47490958 -1.02299005 Total 1.15384822 -0.59912357 -0.64527809 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.63384175 Nuclear energy 95.53596772 Kinetic energy 189.99425011 One electron energy -446.47144343 Two electron energy 160.65635588 Virial quotient -1.00149936 Correlation energy -0.64527809 !RSPT2 STATE 1.1 Energy -190.279119832652 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.57023506 Dipole moment /Debye 0.00000000 0.00000000 -3.99087803 !RSPT expec <1.1|H|1.1> -190.205770633910 Correlation energy -0.65991910 !RSPT3 STATE 1.1 Energy -190.293760846653 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.43 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 2146 2147 2148 BASIS MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 223.78 32.29 50.20 51.08 49.05 32.08 2.34 6.60 0.02 REAL TIME * 228.73 SEC DISK USED * 1.57 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: 6 Maximum number of spin couplings: 297 Reference space: 92 conf 142 CSFs N elec internal: 12600 conf 50302 CSFs N-1 el internal: 10738 conf 73101 CSFs N-2 el internal: 4142 conf 42134 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: 12 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 7 ( 5 0 2 0 ) Number of active orbitals: 7 ( 0 4 2 1 ) Number of external orbitals: 212 ( 76 41 63 32 ) Molecular orbitals read from record 2145.2 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 -189.39175674 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-04 Number of N-2 electron functions: 196 Number of N-1 electron functions: 73101 Number of internal configurations: 12722 Number of singly external configurations: 3503934 Number of doubly external configurations: 1112300 Total number of contracted configurations: 4628956 Total number of uncontracted configurations: 254484542 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D+00 FXMAX= 0.28D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64294556 Zeroth-order valence energy: -9.42424679 Zeroth-order total energy: -117.53122463 First-order energy: -71.86053211 Diagonal Coupling coefficients finished. Storage: 4826192 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1866169 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 1.04395133 -0.01318540 -189.40494214 -0.01318540 -0.59406952 0.44D-01 0.12D+00 1.14 2 1 1 1.15898454 -0.63314756 -190.02490430 -0.61996216 0.00164923 0.25D-03 0.28D-03 2.67 3 1 1 1.15337849 -0.63263910 -190.02439584 0.00050846 -0.00058047 0.39D-05 0.20D-05 4.19 4 1 1 1.15376004 -0.63276445 -190.02452119 -0.00012535 0.00003121 0.64D-07 0.35D-07 5.72 5 1 1 1.15373916 -0.63275835 -190.02451510 0.00000610 -0.00000644 0.16D-08 0.54D-09 7.24 6 1 1 1.15374227 -0.63275929 -190.02451603 -0.00000093 0.00000051 0.43D-10 0.14D-10 8.76 7 1 1 1.15374209 -0.63275923 -190.02451597 0.00000005 -0.00000010 0.15D-11 0.31D-12 10.27 Energies without level shift correction: 7 1 1 1.15374209 -0.58663660 -189.97839335 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00370388 0.00193927 Space S -0.10779718 0.04229077 Space P -0.47513554 0.10951206 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.0% S 17.3% 21.6% P 0.2% 47.1% 1.0% Initialization: 1.5% Other: 3.3% Total CPU: 10.3 seconds ===================================== gnormi= 1.00193927 gnorms= 0.04229077 gnormp= 0.10951206 gnorm= 1.15374209 ecorri= -0.00370388 ecorrs= -0.10779718 ecorrp= -0.47513554 ecorr= -0.63275923 Reference coefficients greater than 0.0500000 ============================================= 222222/0/22200 0.6888234 22222/20/22200 -0.4662838 222222//022200 -0.3855807 22222220022//0 -0.2749456 22222/2/022200 0.2016951 22222/00/22202 0.1122741 22222//0022202 0.0960170 222220/0/22202 -0.0713219 22222//\/22200 -0.0641557 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 58 1.4 1.4 12.3 12.3 1 1 1 0.07154433 58 1.4 1.4 15.3 15.3 1 1 1 0.06866050 58 1.4 1.4 12.3 15.3 1 1 1 -0.05930142 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 0.00193927 -0.00370388 0.62476906 Singles 0.04229077 -0.10779719 -0.23254486 Pairs 0.10951206 -0.47513555 -1.02498344 Total 1.15374209 -0.58663661 -0.63275923 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.39175674 Nuclear energy 95.53596772 Kinetic energy 190.32795577 One electron energy -445.65539590 Two electron energy 160.09491221 Virial quotient -0.99840570 Correlation energy -0.63275923 !RSPT2 STATE 1.1 Energy -190.024515974725 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.54443478 Dipole moment /Debye 0.00000000 0.00000000 -1.38372455 !RSPT expec <1.1|H|1.1> -189.954939764231 Correlation energy -0.64976798 !RSPT3 STATE 1.1 Energy -190.041524728940 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.43 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 2146 2147 2148 BASIS MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 272.78 49.00 32.29 50.20 51.08 49.05 32.08 2.34 6.60 0.02 REAL TIME * 278.42 SEC DISK USED * 1.57 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: 28 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 92 conf 142 CSFs N elec internal: 12600 conf 50302 CSFs N-1 el internal: 10738 conf 73101 CSFs N-2 el internal: 4142 conf 42134 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: 12 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 7 ( 5 0 2 0 ) Number of active orbitals: 7 ( 0 4 2 1 ) Number of external orbitals: 212 ( 76 41 63 32 ) Molecular orbitals read from record 2145.2 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 2 -189.38673973 1 -189.39175674 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.60D-05 Number of N-2 electron functions: 196 Number of N-1 electron functions: 73101 Number of internal configurations: 12722 Number of singly external configurations: 3503934 Number of doubly external configurations: 1112300 Total number of contracted configurations: 4628956 Total number of uncontracted configurations: 254484542 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.71D-01 FXMAX= 0.34D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64294556 Zeroth-order valence energy: -12.58044730 Zeroth-order total energy: -120.68742514 First-order energy: -68.69931458 Diagonal Coupling coefficients finished. Storage: 4826192 words, CPU-Time: 0.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1866169 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 1.05307837 -0.01592351 -189.40266324 -0.01592351 -0.56562248 0.53D-01 0.94D-01 1.68 2 1 2 1.15435509 -0.62984016 -190.01657989 -0.61391665 -0.00211439 0.30D-03 0.12D-03 3.21 3 1 2 1.15849809 -0.63216471 -190.01890444 -0.00232455 -0.00068546 0.53D-05 0.73D-06 4.73 4 1 2 1.15872404 -0.63224556 -190.01898529 -0.00008085 -0.00004034 0.15D-06 0.18D-07 6.24 5 1 2 1.15874354 -0.63225173 -190.01899146 -0.00000617 -0.00001044 0.50D-08 0.52D-09 7.75 6 1 2 1.15874608 -0.63225249 -190.01899222 -0.00000077 -0.00000097 0.20D-09 0.20D-10 9.26 7 1 2 1.15874656 -0.63225264 -190.01899236 -0.00000014 -0.00000025 0.82D-11 0.85D-12 10.77 Energies without level shift correction: 7 1 2 1.15874656 -0.58462867 -189.97136840 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00985384 0.00587749 Space S -0.14243108 0.05537026 Space P -0.43234375 0.09749880 ===================================== Analysis of CPU times by interactions ===================================== I S P I 12.4% S 16.6% 20.6% P 0.1% 44.4% 1.3% Initialization: 1.6% Other: 3.0% Total CPU: 10.8 seconds ===================================== gnormi= 1.00587749 gnorms= 0.05537026 gnormp= 0.09749880 gnorm= 1.15874656 ecorri= -0.00985384 ecorrs= -0.14243108 ecorrp= -0.43234375 ecorr= -0.63225264 Reference coefficients greater than 0.0500000 ============================================= 22222220022//0 0.9343704 222222/0/22200 0.1902771 222222//022200 -0.1350402 22222/20/22200 -0.1345985 222222/0\22//0 0.1161070 22222/\0022//2 0.0930527 22222200022//2 -0.0869374 22222/2/022200 0.0635822 22222200222//0 -0.0629046 222222/\022//0 -0.0577711 22222020222//0 -0.0573549 Internal coefficients greater than 0.0500000 ============================================= 222222/0\2/2/0 0.0516482 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 0.00587749 -0.00985384 0.61093951 Singles 0.05537026 -0.14243104 -0.30806705 Pairs 0.09749880 -0.43234373 -0.93512510 Total 1.15874656 -0.58462862 -0.63225264 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.38673973 Nuclear energy 95.53596772 Kinetic energy 189.39144936 One electron energy -441.63118658 Two electron energy 156.07622650 Virial quotient -1.00331347 Correlation energy -0.63225264 !RSPT2 STATE 2.1 Energy -190.018992362991 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.41913015 Dipole moment /Debye 0.00000000 0.00000000 1.06525281 !RSPT expec <2.1|H|2.1> -189.943418091537 Correlation energy -0.64504916 !RSPT3 STATE 2.1 Energy -190.031788883631 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.43 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 2146 2147 2148 BASIS MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 322.24 49.46 49.00 32.29 50.20 51.08 49.05 32.08 2.34 6.60 0.02 REAL TIME * 328.62 SEC DISK USED * 1.57 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: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 1 Triplet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 92 conf 142 CSFs N elec internal: 12600 conf 50302 CSFs N-1 el internal: 10738 conf 73101 CSFs N-2 el internal: 4142 conf 42134 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: 12 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 7 ( 5 0 2 0 ) Number of active orbitals: 7 ( 0 4 2 1 ) Number of external orbitals: 212 ( 76 41 63 32 ) Molecular orbitals read from record 2145.2 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 3 -189.33878681 2 -189.38673973 1 -189.39175674 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-04 Number of N-2 electron functions: 196 Number of N-1 electron functions: 73101 Number of internal configurations: 12722 Number of singly external configurations: 3503934 Number of doubly external configurations: 1112300 Total number of contracted configurations: 4628956 Total number of uncontracted configurations: 254484542 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.91D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64294556 Zeroth-order valence energy: -12.16558181 Zeroth-order total energy: -120.27255965 First-order energy: -69.06622715 Diagonal Coupling coefficients finished. Storage: 4826192 words, CPU-Time: 0.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1866169 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 3 1.04207547 -0.01262264 -189.35140945 -0.01262264 -0.55120415 0.42D-01 0.98D-01 2.33 2 1 3 1.14317957 -0.60630259 -189.94508939 -0.59367995 -0.00138079 0.10D-03 0.10D-03 3.85 3 1 3 1.14669342 -0.60793025 -189.94671705 -0.00162766 -0.00029663 0.95D-06 0.35D-06 5.37 4 1 3 1.14685331 -0.60798143 -189.94676823 -0.00005118 -0.00001611 0.10D-07 0.46D-08 6.88 5 1 3 1.14686100 -0.60798377 -189.94677058 -0.00000235 -0.00000225 0.18D-09 0.63D-10 8.40 6 1 3 1.14686169 -0.60798397 -189.94677078 -0.00000020 -0.00000020 0.36D-11 0.14D-11 9.90 7 1 3 1.14686175 -0.60798399 -189.94677080 -0.00000002 -0.00000003 0.94D-13 0.32D-13 11.41 Energies without level shift correction: 7 1 3 1.14686175 -0.56392547 -189.90271227 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00560009 0.00251468 Space S -0.11428363 0.04332143 Space P -0.44404174 0.10102565 ===================================== Analysis of CPU times by interactions ===================================== I S P I 17.5% S 15.8% 19.6% P 0.1% 41.8% 0.8% Initialization: 1.4% Other: 3.0% Total CPU: 11.4 seconds ===================================== gnormi= 1.00251468 gnorms= 0.04332143 gnormp= 0.10102565 gnorm= 1.14686175 ecorri= -0.00560009 ecorrs= -0.11428363 ecorrp= -0.44404174 ecorr= -0.60798399 Reference coefficients greater than 0.0500000 ============================================= 222222//022200 0.8458812 222222/0/22200 0.4021300 22222/20/22200 -0.1857803 22222/2/022200 -0.1469593 22222/\//22200 -0.1450448 22222///\22200 0.1211114 222220//222200 -0.0950894 22222/0/022202 0.0538421 22222/00/22202 0.0526420 22222//2022200 -0.0521482 22222//0022202 0.0514970 RESULTS FOR STATE 3.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00251468 -0.00560009 0.59590875 Singles 0.04332143 -0.11428363 -0.24642483 Pairs 0.10102565 -0.44404173 -0.95746791 Total 1.14686175 -0.56392545 -0.60798399 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.33878681 Nuclear energy 95.53596772 Kinetic energy 189.54853879 One electron energy -442.10290889 Two electron energy 156.62017037 Virial quotient -1.00210095 Correlation energy -0.60798399 !RSPT2 STATE 3.1 Energy -189.946770800129 Properties without orbital relaxation: !RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.47672197 Dipole moment /Debye 0.00000000 0.00000000 -1.21162703 !RSPT expec <3.1|H|3.1> -189.886687454515 Correlation energy -0.62836630 !RSPT3 STATE 3.1 Energy -189.967153107241 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.43 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 2146 2147 2148 BASIS MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT CPU TIMES * 372.41 50.17 49.46 49.00 32.29 50.20 51.08 49.05 32.08 2.34 6.60 REAL TIME * 379.51 SEC DISK USED * 1.57 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -189.967153107241 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 -189.96715311 -190.03178888 -190.04152473 -190.29376085 -189.96922747 -190.03361583 -190.04440420 -190.29496176 ********************************************************************************************************************************** Molpro calculation terminated