Working directory : /state/partition2/1196038/molpro.WaibhiGs8G/ Global scratch directory : /state/partition2/1196038/molpro.WaibhiGs8G/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1196038/molpro.WaibhiGs8G/ id : irsamc Nodes nprocs compute-14-5.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.01 sec ***,tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag and triplet 1Au,2Au calculation memory,2000,m file,2,tetra_sa3cas10_avtz_3au.wfu GEOMTYP=xyz GEOMETRY={ 8 CC3/aug-cc-pVTZ S0 optimised geometry C 0.0000000000 0.0000000000 1.2605433161 C 0.0000000000 0.0000000000 -1.2605433161 N 0.0000000000 1.1942113802 0.6613300177 N 0.0000000000 -1.1942113802 0.6613300177 N 0.0000000000 1.1942113802 -0.6613300177 N 0.0000000000 -1.1942113802 -0.6613300177 H 0.0000000000 0.0000000000 2.3381742738 H 0.0000000000 0.0000000000 -2.3381742738} BASIS=AVTZ INT {MULTI occ,6,2,4,1,5,2,3,1 closed,5,0,3,0,4,0,2,0 wf,42,1,0 wf,42,8,2 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,8,2} {RS3,shift=0.3 wf,42,8,2 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,8,2} {RS3,shift=0.3,ipea=0.25 wf,42,8,2 state,1,2} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.08 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag and triplet 1Au,2Au calculati 64 bit serial version DATE: 23-Jan-22 TIME: 08:53:34 ********************************************************************************************************************************** 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 tetra_sa3cas10_avtz_3au.wfu assigned. Implementation=df Size= 19.59 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 _NELEC = 42.00000000 _PROGRAM = MULTI _DMX(2:3) = 0.00000000 0.00000000 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(2:3) = 0.00000000 0.00000000 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _HOMO = 3.70000000 _EHOMO = -0.41619490 _LUMO = 1.80000000 _ELUMO = 0.03523420 _ENERGY(1:3) = -294.78905995 -294.63010561 -294.56427886 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 212.85767471 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 15-Nov-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/TETRAZINE/molpro.xml _PGROUP = D2h _TIME = 16:23:16 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:3) = -0.00000000 -0.00000000 -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.02 REAL TIME * 0.17 SEC DISK USED * 31.07 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ 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 D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 2.382081636 2 C 6.00 0.000000000 0.000000000 -2.382081636 3 N 7.00 0.000000000 2.256732443 1.249732611 4 N 7.00 0.000000000 -2.256732443 1.249732611 5 N 7.00 0.000000000 2.256732443 -1.249732611 6 N 7.00 0.000000000 -2.256732443 -1.249732611 7 H 1.00 0.000000000 0.000000000 4.418509009 8 H 1.00 0.000000000 0.000000000 -4.418509009 Bond lengths in Bohr (Angstrom) 1-3 2.524887252 1-4 2.524887252 1-7 2.036427373 2-5 2.524887252 2-6 2.524887252 ( 1.336112794) ( 1.336112794) ( 1.077630958) ( 1.336112794) ( 1.336112794) 2-8 2.036427373 3-5 2.499465223 4-6 2.499465223 ( 1.077630958) ( 1.322660035) ( 1.322660035) Bond angles 1-3-5 116.64588899 1-4-6 116.64588899 2-5-3 116.64588899 2-6-4 116.64588899 3-1-4 126.70822202 3-1-7 116.64588899 4-1-7 116.64588899 5-2-6 126.70822202 5-2-8 116.64588899 6-2-8 116.64588899 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 456 NUMBER OF SYMMETRY AOS: 398 NUMBER OF CONTRACTIONS: 322 ( 60Ag + 32B3u + 46B2u + 23B1g + 60B1u + 32B2g + 46B3g + 23Au ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 0B3u + 1B2u + 0B1g + 2B1u + 0B2g + 1B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 26 ( 6Ag + 2B3u + 4B2u + 1B1g + 6B1u + 2B2g + 4B3g + 1Au ) NUCLEAR REPULSION ENERGY 212.85767471 Eigenvalues of metric 1 0.534E-04 0.126E-03 0.489E-03 0.757E-03 0.108E-02 0.138E-02 0.200E-02 0.250E-02 2 0.295E-02 0.656E-02 0.110E-01 0.170E-01 0.293E-01 0.367E-01 0.495E-01 0.740E-01 3 0.232E-03 0.731E-03 0.117E-02 0.220E-02 0.243E-02 0.300E-02 0.383E-02 0.775E-02 4 0.450E-02 0.204E-01 0.418E-01 0.563E-01 0.108E+00 0.147E+00 0.171E+00 0.251E+00 5 0.153E-04 0.204E-04 0.317E-04 0.414E-04 0.105E-03 0.405E-03 0.645E-03 0.915E-03 6 0.803E-03 0.222E-02 0.351E-02 0.527E-02 0.785E-02 0.141E-01 0.205E-01 0.232E-01 7 0.202E-04 0.252E-04 0.149E-03 0.351E-03 0.428E-03 0.114E-02 0.184E-02 0.250E-02 8 0.181E-02 0.238E-02 0.107E-01 0.144E-01 0.255E-01 0.404E-01 0.539E-01 0.851E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 1286.341 MB (compressed) written to integral file ( 64.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 172927595. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 31999362 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 248995728. AND WROTE 171947226. INTEGRALS IN 496 RECORDS. CPU TIME: 7.51 SEC, REAL TIME: 9.05 SEC SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.73 SEC, REAL TIME: 3.39 SEC FILE SIZES: FILE 1: 1318.8 MBYTE, FILE 4: 2080.4 MBYTE, TOTAL: 3399.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 922.65 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 25.08 24.95 0.02 REAL TIME * 28.50 SEC DISK USED * 3.19 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: 14 ( 5 0 3 0 4 0 2 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) State symmetry 1 Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 670 (1824 determinants, 14400 intermediate states) State symmetry 2 Number of active electrons: 14 Spin symmetry=Triplet Space symmetry=8 Number of states: 2 Number of CSFs: 870 (1182 determinants, 9450 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.33333 Weight factors for state symmetry 2: 0.33333 0.33333 Number of orbital rotations: 1074 ( 14 closed/active, 702 closed/virtual, 0 active/active, 358 active/virtual ) Total number of variables: 5262 Second-order MCSCF: L-BFGS accelerated ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 8 44 0 -294.66114814 -294.66114814 -0.00000000 0.00003334 0.00000001 0.00000003 0.10E-08 2.04 CONVERGENCE REACHED! Final gradient: 0.00000002 ( 0.18E-07) Final energy: -294.66114814 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99928 2.1 2.00000 0.00000 1 1 s 1.00030 3.1 2.00000 0.00000 1 2 s 0.39471 3 2 s 0.78460 4.1 2.00000 0.00000 1 2 s 0.66060 3 2 s -0.30565 3 1 py -0.36098 3 1 pz 0.49828 7 1 s 0.35206 5.1 2.00000 0.00000 1 1 pz 0.62069 3 1 py 0.46303 7 1 s 0.65009 7 3 s -0.34882 6.1 1.00000 0.00000 3 2 s 0.32917 3 1 py 0.37176 3 1 pz 0.77938 7 1 s -0.37716 1.2 1.00000 0.00000 1 1 px 0.43975 3 1 px 0.69280 2.2 1.00000 0.00000 1 1 px 0.85955 3 1 px -0.62265 1.3 2.00000 0.00000 3 1 s 0.99931 2.3 2.00000 0.00000 3 2 s 0.88970 3 1 pz -0.25199 3.3 2.00000 0.00000 1 1 py 0.57161 3 1 py -0.50605 3 1 pz 0.64416 4.3 1.00000 0.00000 3 1 py 0.70233 3 1 pz 0.58259 1.4 1.00000 0.00000 3 1 px 0.87836 1.5 2.00000 0.00000 3 1 s 0.99923 2.5 2.00000 0.00000 1 1 s 1.00072 3.5 2.00000 0.00000 1 2 s 0.71276 3 2 s 0.58570 3 1 py -0.27544 4.5 2.00000 0.00000 1 1 pz 0.67528 3 2 s -0.31991 7 1 s 0.78246 7 3 s -0.44775 5.5 1.00000 0.00000 1 2 s -0.39121 3 2 s 0.63885 3 4 s 0.32841 3 5 s 0.59083 3 1 pz 0.25928 3 1 py 0.67299 1.6 1.00000 0.00000 1 1 px 0.68664 3 1 px 0.57604 2.6 1.00000 0.00000 1 1 px -0.76005 3 1 px 1.05815 1.7 2.00000 0.00000 3 1 s 0.99842 2.7 2.00000 0.00000 1 1 py 0.51672 3 2 s 0.79714 3 1 pz 0.29637 3 3 pz -0.28044 3.7 1.00000 0.00000 1 1 py -0.46233 3 2 s 0.40564 3 5 s 0.31264 3 1 py 0.87727 1.8 1.00000 0.00000 3 1 px 1.06412 CI Coefficients of symmetry 1 ============================= 2 20 2 2 2 20 2 0 0.92208257 2 20 2 0 2 20 2 2 -0.17474570 2 22 2 2 2 00 2 0 -0.13849460 2 2a 2 b 2 a0 2 b 0.11233352 2 2b 2 a 2 b0 2 a 0.11233352 2 2a 2 b 2 b0 2 a -0.08200003 2 2b 2 a 2 a0 2 b -0.08200003 2 a0 2 b 2 2a 2 b 0.07575332 2 b0 2 a 2 2b 2 a 0.07575332 2 ab 2 2 2 ba 2 0 -0.06610732 2 ba 2 2 2 ab 2 0 -0.06610732 2 a0 2 b 2 2b 2 a -0.05489643 2 b0 2 a 2 2a 2 b -0.05489643 2 20 2 2 2 00 2 2 -0.05310256 Energy: -294.78905995 CI Coefficients of symmetry 8 ============================= 2 2a 2 2 2 20 a 0 0.83763574 -0.26404641 a 20 2 2 2 20 2 a 0.27592569 0.82133460 2 20 2 a a 20 2 2 0.08281149 0.18709517 2 2a 2 2 a a0 2 b 0.17537185 -0.02931403 2 2a a b 2 20 2 a -0.05794292 0.15390892 2 20 a 2 2 2a 2 0 0.13409548 0.14992857 2 2b a a 2 20 2 a -0.01501632 -0.14413867 2 2a 2 2 a b0 2 a -0.13952158 0.02522690 2 2a 2 0 2 20 a 2 -0.11856227 0.00919296 2 20 2 a 2 2b a a -0.02699480 0.11240050 a 22 2 2 2 00 2 a -0.03273576 -0.10832870 a 20 2 2 2 aa 2 b -0.01291097 0.10577041 2 20 2 a 2 2a a b 0.07873679 -0.10293829 2 a0 2 2 2 20 a 2 -0.09912104 0.09647425 2 2b 2 2 2 aa a 0 -0.09661981 0.03191946 a aa 2 2 2 20 2 b 0.00914920 -0.08475798 2 a2 2 2 2 20 a 0 0.07384898 -0.04201654 a ab 2 2 2 20 2 a 0.01794501 0.07100710 2 2a 2 2 2 ab a 0 0.06862589 -0.00999890 2 2a 2 2 2 00 a 2 -0.06752217 0.04183096 a 20 2 2 2 ab 2 a 0.00307903 -0.06428704 2 20 a 2 2 a0 2 2 -0.06343784 -0.01818657 2 2b 2 2 a a0 2 a -0.06317989 0.02491437 2 aa 2 b 2 2a a b 0.06101433 -0.00440305 2 22 a 2 2 a0 2 0 -0.02012483 -0.06014874 2 2a a a 2 20 2 b 0.05925406 0.01611380 a ab 2 2 2 ba 2 a -0.01723641 -0.05913356 2 20 2 b 2 2a a a -0.05889984 -0.03338832 2 0a 2 2 2 20 a 2 -0.05782537 0.02098931 2 22 2 a 2 b0 a a -0.05578491 -0.00402084 2 2a 2 2 2 02 a 0 -0.05433952 0.02005038 2 22 2 a a 20 2 0 0.05225532 -0.03635138 2 ba 2 a 2 2b a a 0.05189973 -0.00535603 a 20 2 2 2 ba 2 a 0.00905832 -0.05069953 Energy: -294.63010561 -294.56427886 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -294.789059949188 Nuclear energy 212.85767471 Kinetic energy 294.38513901 One electron energy -820.85311136 Two electron energy 313.20637670 Virial ratio 2.00137208 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.8 ===================== !MCSCF STATE 1.8 Energy -294.630105612554 Nuclear energy 212.85767471 Kinetic energy 294.22506568 One electron energy -820.80009415 Two electron energy 313.31231383 Virial ratio 2.00137663 !MCSCF STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 2.8 ===================== !MCSCF STATE 2.8 Energy -294.564278862181 Nuclear energy 212.85767471 Kinetic energy 294.66466173 One electron energy -821.17118313 Two electron energy 313.74922957 Virial ratio 1.99965933 !MCSCF STATE 2.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 State-averaged charge density matrix saved on record 2141.2 (density set 1) No non-zero expectation values PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.65242 3 1 s 0.99928 2.1 2.00000 -11.31536 1 1 s 1.00030 3.1 2.00000 -1.43084 1 2 s 0.39471 3 2 s 0.78460 4.1 2.00000 -0.95118 1 2 s 0.66060 3 2 s -0.30565 3 1 py -0.36098 3 1 pz 0.49828 7 1 s 0.35206 5.1 2.00000 -0.71984 1 1 pz 0.62069 3 1 py 0.46303 7 1 s 0.65009 7 3 s -0.34882 6.1 1.71897 -0.49768 3 2 s 0.32917 3 1 py 0.37176 3 1 pz 0.77938 7 1 s -0.37716 1.2 1.94308 -0.63719 1 1 px 0.42773 3 1 px 0.70141 2.2 0.40938 0.04380 1 1 px 0.86560 3 1 px -0.61294 1.3 2.00000 -15.65246 3 1 s 0.99931 2.3 2.00000 -1.32875 3 2 s 0.88970 3 1 pz -0.25199 3.3 2.00000 -0.77779 1 1 py 0.57161 3 1 py -0.50605 3 1 pz 0.64416 4.3 1.95744 -0.53810 3 1 py 0.70233 3 1 pz 0.58259 1.4 1.87260 -0.49338 3 1 px 0.87836 1.5 2.00000 -15.65162 3 1 s 0.99923 2.5 2.00000 -11.31537 1 1 s 1.00072 3.5 2.00000 -1.17710 1 2 s 0.71276 3 2 s 0.58570 3 1 py -0.27544 4.5 2.00000 -0.68292 1 1 pz 0.67528 3 2 s -0.31991 7 1 s 0.78246 7 3 s -0.44775 5.5 1.95465 -0.51085 1 2 s -0.39121 3 2 s 0.63885 3 4 s 0.32841 3 5 s 0.59083 3 1 pz 0.25928 3 1 py 0.67299 1.6 1.88900 -0.42690 1 1 px 0.68638 3 1 px 0.57640 2.6 0.09287 0.29721 1 1 px -0.76029 3 1 px 1.05795 1.7 2.00000 -15.65162 3 1 s 0.99842 2.7 2.00000 -1.01447 1 1 py 0.51672 3 2 s 0.79714 3 1 pz 0.29637 3 3 pz -0.28044 3.7 1.69351 -0.36653 1 1 py -0.46233 3 2 s 0.40564 3 5 s 0.31264 3 1 py 0.87727 1.8 0.46851 -0.02915 3 1 px 1.06412 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 ============================= 2 20 2 2 2 20 2 0 0.92145123 2 20 2 0 2 20 2 2 -0.17433632 2 22 2 2 2 00 2 0 -0.13849462 2 2a 2 b 2 a0 2 b 0.11240610 2 2b 2 a 2 b0 2 a 0.11240610 2 2a 2 b 2 b0 2 a -0.08199724 2 2b 2 a 2 a0 2 b -0.08199724 2 a0 2 b 2 2a 2 b 0.07565165 2 b0 2 a 2 2b 2 a 0.07565165 2 ba 2 2 2 ab 2 0 -0.06576605 2 ab 2 2 2 ba 2 0 -0.06576605 2 a0 2 b 2 2b 2 a -0.05486580 2 b0 2 a 2 2a 2 b -0.05486580 2 20 2 2 2 00 2 2 -0.05330252 Energy: -294.78905995 CI Coefficients of symmetry 8 ============================= 2 2a 2 2 2 20 a 0 0.83860470 -0.26460439 a 20 2 2 2 20 2 a 0.27517417 0.82047804 2 20 2 a a 20 2 2 0.08253059 0.18658872 2 2a 2 2 a a0 2 b 0.17571188 -0.02957312 2 2a a b 2 20 2 a -0.05804049 0.15412443 2 20 a 2 2 2a 2 0 0.13380309 0.15061846 2 2b a a 2 20 2 a -0.01495402 -0.14456489 2 2a 2 2 a b0 2 a -0.13970957 0.02545057 2 2a 2 0 2 20 a 2 -0.11858743 0.00923043 2 20 2 a 2 2b a a -0.02631796 0.11212865 a 22 2 2 2 00 2 a -0.03273576 -0.10832870 a 20 2 2 2 aa 2 b -0.01272771 0.10547733 2 20 2 a 2 2a a b 0.07822083 -0.10279449 2 a0 2 2 2 20 a 2 -0.09830176 0.09616607 2 2b 2 2 2 aa a 0 -0.09718873 0.03210939 a aa 2 2 2 20 2 b 0.00915025 -0.08476056 a ab 2 2 2 20 2 a 0.02197547 0.08305521 2 2a 2 2 2 ab a 0 0.06822418 -0.00994540 2 2a 2 2 2 00 a 2 -0.06747005 0.04166349 a 20 2 2 2 ab 2 a 0.00257564 -0.06530606 2 2b 2 2 a a0 2 a -0.06336090 0.02496583 2 20 a 2 2 a0 2 2 -0.06303266 -0.01862262 2 a2 2 2 2 20 a 0 0.06215428 -0.03833230 2 aa 2 b 2 2a a b 0.06101819 -0.00440174 2 22 a 2 2 a0 2 0 -0.02012990 -0.06015927 a ab 2 2 2 ba 2 a -0.01705199 -0.05988675 2 2a a a 2 20 2 b 0.05928998 0.01628485 2 0a 2 2 2 20 a 2 -0.05920261 0.02233382 2 20 2 b 2 2a a a -0.05905631 -0.03319494 2 22 2 a 2 b0 a a -0.05578405 -0.00402475 2 2a 2 2 2 02 a 0 -0.05451988 0.02005522 2 ba 2 a 2 2b a a 0.05230781 -0.00705413 2 22 2 a a 20 2 0 0.05225402 -0.03635498 Energy: -294.63010561 -294.56427886 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 28.72 3.64 24.95 0.02 REAL TIME * 32.52 SEC DISK USED * 3.19 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 390 conf 670 CSFs N elec internal: 36606 conf 88770 CSFs N-1 el internal: 76788 conf 358740 CSFs N-2 el internal: 44177 conf 350834 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 1.17 sec, npass= 1 Memory used: 2.46 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.78905995 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.53D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358740 Number of internal configurations: 11301 Number of singly external configurations: 13307036 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15139127 Total number of uncontracted configurations: 2014158243 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.63D-01 FXMAX= 0.82D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34627344 Zeroth-order valence energy: -23.32202885 Zeroth-order total energy: -158.81062758 First-order energy: -135.97843236 Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.70 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1001177 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 1.07524055 -0.02257216 -294.81163211 -0.02257216 -0.93105419 0.75D-01 0.17D+00 5.11 2 1 1 1.24374571 -1.00614930 -295.79520925 -0.98357714 0.00119319 0.87D-04 0.12D-03 13.93 3 1 1 1.24364677 -1.00666744 -295.79572739 -0.00051814 -0.00043708 0.79D-06 0.13D-06 22.74 4 1 1 1.24369371 -1.00668348 -295.79574343 -0.00001603 0.00000420 0.26D-08 0.19D-08 31.55 5 1 1 1.24369277 -1.00668319 -295.79574314 0.00000029 -0.00000163 0.29D-10 0.56D-11 40.40 6 1 1 1.24369292 -1.00668323 -295.79574318 -0.00000004 0.00000002 0.19D-12 0.86D-13 49.25 Energies without level shift correction: 6 1 1 1.24369292 -0.93357536 -295.72263531 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00463098 0.00208379 Space S -0.18962486 0.07433975 Space P -0.73931952 0.16726938 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.1% S 16.1% 14.3% P 0.3% 57.8% 0.5% Initialization: 5.4% Other: 2.5% Total CPU: 49.2 seconds ===================================== gnormi= 1.00208379 gnorms= 0.07433975 gnormp= 0.16726938 gnorm= 1.24369292 ecorri= -0.00463098 ecorrs= -0.18962486 ecorrp= -0.73931952 ecorr= -1.00668323 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9214512 22222/222\222/022\ 0.1944032 222220222022220222 -0.1743362 222222222222200220 -0.1384950 2222/0222\2222/22\ 0.1305176 2222/\2222222/\220 0.0845453 2222//2222222\\220 0.0813834 222220222222200222 -0.0533019 22222/222/222\022\ -0.0526693 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 0.00208379 -0.00463098 0.99669597 Singles 0.07433975 -0.18962486 -0.40894860 Pairs 0.16726938 -0.73931951 -1.59443060 Total 1.24369292 -0.93357534 -1.00668323 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.78905995 Nuclear energy 212.85767471 Kinetic energy 295.00988234 One electron energy -820.46823523 Two electron energy 311.81481734 Virial quotient -1.00266385 Correlation energy -1.00668323 !RSPT2 STATE 1.1 Energy -295.795743182953 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.1|H|1.1> -295.603164162486 Correlation energy -1.01249564 !RSPT3 STATE 1.1 Energy -295.801555588482 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 565.64 536.92 3.64 24.95 0.02 REAL TIME * 575.09 SEC DISK USED * 3.19 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: 8 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 350 conf 870 CSFs N elec internal: 36126 conf 140454 CSFs N-1 el internal: 75260 conf 650084 CSFs N-2 el internal: 40780 conf 679513 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) 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: 23 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.63010561 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.65D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 650084 Number of internal configurations: 17616 Number of singly external configurations: 24148670 Number of doubly external configurations: 1820790 Total number of contracted configurations: 25987076 Total number of uncontracted configurations: 3899236061 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.67D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34627344 Zeroth-order valence energy: -22.52498967 Zeroth-order total energy: -158.01358840 First-order energy: -136.61651721 Diagonal Coupling coefficients finished. Storage:16343186 words, CPU-Time: 0.94 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1078797 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 1.10708984 -0.03212695 -294.66223256 -0.03212695 -0.97561421 0.11D+00 0.17D+00 5.21 2 1 1 1.28296305 -1.06705416 -295.69715978 -1.03492721 0.00161598 0.26D-03 0.12D-03 21.38 3 1 1 1.28276234 -1.06774506 -295.69785068 -0.00069090 -0.00052226 0.23D-05 0.33D-06 37.60 4 1 1 1.28284736 -1.06777396 -295.69787957 -0.00002890 0.00000677 0.29D-07 0.51D-08 53.88 5 1 1 1.28284805 -1.06777419 -295.69787981 -0.00000023 -0.00000265 0.55D-09 0.54D-10 70.12 6 1 1 1.28284843 -1.06777431 -295.69787992 -0.00000012 0.00000006 0.14D-10 0.11D-11 86.43 Energies without level shift correction: 6 1 1 1.28284843 -0.98291978 -295.61302539 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01002639 0.00752003 Space S -0.23485345 0.10563889 Space P -0.73803994 0.16968951 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.8% S 13.7% 22.1% P 0.2% 57.2% 0.3% Initialization: 1.7% Other: 2.1% Total CPU: 86.4 seconds ===================================== gnormi= 1.00752003 gnorms= 0.10563889 gnormp= 0.16968951 gnorm= 1.28284843 ecorri= -0.01002639 ecorrs= -0.23485345 ecorrp= -0.73803994 ecorr= -1.06777431 Reference coefficients greater than 0.0500000 ============================================= 22222/2222222202/0 0.8386039 222/2022222222022/ 0.2751767 22222/222222//022\ 0.2028946 22222022/22222/220 0.1338039 22222/2220222202/2 -0.1185880 22222/222222/\022/ -0.0993745 2222/02222222202/2 -0.0983011 22222/2222222/\2/0 0.0926479 222220222/2222/2/\ 0.0903203 222220222/22/20222 0.0825316 2222//222\2222/2/\ 0.0813872 22222/2222222\/2/0 0.0734575 22222/22//2222022\ 0.0684623 22222/2222222002/2 -0.0674698 22222/222222\/022/ 0.0641480 22222022/2222/0222 -0.0630325 2222/22222222202/0 0.0621541 2222/22222222\/2/0 0.0595804 22220/2222222202/2 -0.0592020 22222/2222222022/0 -0.0545196 222222222/22/20220 0.0522536 222/2/222\2222/220 0.0513913 222222222/222\02// -0.0513775 RESULTS FOR STATE 1.8 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00752003 -0.01002639 1.04599036 Singles 0.10563889 -0.23485343 -0.51025623 Pairs 0.16968951 -0.73803993 -1.60350843 Total 1.28284843 -0.98291975 -1.06777431 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.63010561 Nuclear energy 212.85767471 Kinetic energy 294.94456776 One electron energy -820.30283384 Two electron energy 311.74727921 Virial quotient -1.00255408 Correlation energy -1.06777431 !RSPT2 STATE 1.8 Energy -295.697879922621 Properties without orbital relaxation: !RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.8|H|1.8> -295.438890984447 Correlation energy -1.03754902 !RSPT3 STATE 1.8 Energy -295.667654629672 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 1433.19 867.55 536.92 3.64 24.95 0.02 REAL TIME * 1452.28 SEC DISK USED * 3.19 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: 8 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 350 conf 870 CSFs N elec internal: 36126 conf 140454 CSFs N-1 el internal: 75260 conf 650084 CSFs N-2 el internal: 40780 conf 679513 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) 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: 23 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -294.56427886 1 -294.63010561 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.67D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 650084 Number of internal configurations: 17616 Number of singly external configurations: 24148670 Number of doubly external configurations: 1820790 Total number of contracted configurations: 25987076 Total number of uncontracted configurations: 3899236061 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.53D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34627344 Zeroth-order valence energy: -22.25088306 Zeroth-order total energy: -157.73948179 First-order energy: -136.82479708 Diagonal Coupling coefficients finished. Storage:16343186 words, CPU-Time: 0.92 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1078797 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 1.10880200 -0.03264060 -294.59691946 -0.03264060 -0.97895710 0.11D+00 0.17D+00 8.39 2 1 2 1.28570234 -1.06805490 -295.63233376 -1.03541430 0.00203273 0.22D-03 0.12D-03 24.65 3 1 2 1.28457749 -1.06845215 -295.63273101 -0.00039725 -0.00048135 0.18D-05 0.26D-06 40.98 4 1 2 1.28466365 -1.06848090 -295.63275976 -0.00002875 0.00000823 0.11D-07 0.43D-08 57.26 5 1 2 1.28466211 -1.06848048 -295.63275934 0.00000042 -0.00000216 0.26D-09 0.26D-10 73.48 6 1 2 1.28466265 -1.06848062 -295.63275949 -0.00000015 0.00000005 0.27D-11 0.58D-12 89.67 Energies without level shift correction: 6 1 2 1.28466265 -0.98308183 -295.54736069 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00945894 0.00813934 Space S -0.23220897 0.10698372 Space P -0.74141392 0.16953959 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.2% S 13.2% 21.3% P 0.2% 55.3% 0.2% Initialization: 1.6% Other: 2.0% Total CPU: 89.7 seconds ===================================== gnormi= 1.00813934 gnorms= 0.10698372 gnormp= 0.16953959 gnorm= 1.28466265 ecorri= -0.00945894 ecorrs= -0.23220897 ecorrp= -0.74141392 ecorr= -1.06848062 Reference coefficients greater than 0.0500000 ============================================= 222/2022222222022/ 0.8204786 22222/2222222202/0 -0.2646048 22222/22/\2222022/ 0.1954113 222220222/22/20222 0.1865891 22222022/22222/220 0.1506151 222/202222222//22\ 0.1217951 222220222/2222/2/\ -0.1186947 222/2222222220022/ -0.1083276 222220222/2222\2// 0.1027614 222///22222222022\ -0.0978764 2222/02222222202/2 0.0961623 22222/22\/2222022/ 0.0839491 222//\22222222022/ 0.0671196 22222222/2222/0220 -0.0601582 222///2222222\\22/ 0.0584924 222/2/222\222/0222 -0.0578055 2222//222\22/20222 -0.0565762 222/2/222/2222\220 0.0545200 222//\2222222\/22/ -0.0521914 RESULTS FOR STATE 2.8 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00813934 -0.00945893 1.04791935 Singles 0.10698372 -0.23220895 -0.50476118 Pairs 0.16953959 -0.74141391 -1.61163879 Total 1.28466265 -0.98308180 -1.06848062 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.56427886 Nuclear energy 212.85767471 Kinetic energy 295.20259835 One electron energy -820.51468516 Two electron energy 312.02425097 Virial quotient -1.00145717 Correlation energy -1.06848062 !RSPT2 STATE 2.8 Energy -295.632759485480 Properties without orbital relaxation: !RSPT2 STATE 2.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.8|H|2.8> -295.372636823026 Correlation energy -1.03846725 !RSPT3 STATE 2.8 Energy -295.602746107696 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 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 * 2314.13 880.94 867.55 536.92 3.64 24.95 0.02 REAL TIME * 2342.69 SEC DISK USED * 3.19 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 390 conf 670 CSFs N elec internal: 36606 conf 88770 CSFs N-1 el internal: 76788 conf 358740 CSFs N-2 el internal: 44177 conf 350834 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.78905995 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.53D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358740 Number of internal configurations: 11301 Number of singly external configurations: 13307036 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15139127 Total number of uncontracted configurations: 2014158243 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.63D-01 FXMAX= 0.82D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34627344 Zeroth-order valence energy: -15.96923720 Zeroth-order total energy: -151.45783593 First-order energy: -143.33122402 Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.85 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1001177 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 1.07013520 -0.02104056 -294.81010051 -0.02104056 -0.92419077 0.70D-01 0.17D+00 4.03 2 1 1 1.23765073 -0.99751275 -295.78657270 -0.97647219 0.00111766 0.70D-04 0.11D-03 12.97 3 1 1 1.23756265 -0.99798985 -295.78704980 -0.00047711 -0.00040121 0.62D-06 0.10D-06 21.85 4 1 1 1.23760561 -0.99800440 -295.78706435 -0.00001455 0.00000344 0.16D-08 0.15D-08 30.70 5 1 1 1.23760476 -0.99800413 -295.78706408 0.00000026 -0.00000139 0.17D-10 0.37D-11 39.51 6 1 1 1.23760488 -0.99800417 -295.78706412 -0.00000003 0.00000001 0.83D-13 0.53D-13 48.33 Energies without level shift correction: 6 1 1 1.23760488 -0.92672271 -295.71578266 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00448795 0.00194054 Space S -0.18444929 0.06935682 Space P -0.73778547 0.16630752 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.7% S 16.7% 14.6% P 0.3% 58.9% 0.5% Initialization: 2.7% Other: 2.6% Total CPU: 48.3 seconds ===================================== gnormi= 1.00194054 gnorms= 0.06935682 gnormp= 0.16630752 gnorm= 1.23760488 ecorri= -0.00448795 ecorrs= -0.18444929 ecorrp= -0.73778547 ecorr= -0.99800417 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9214512 22222/222\222/022\ 0.1944032 222220222022220222 -0.1743362 222222222222200220 -0.1384950 2222/0222\2222/22\ 0.1305176 2222/\2222222/\220 0.0845453 2222//2222222\\220 0.0813834 222220222222200222 -0.0533019 22222/222/222\022\ -0.0526693 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 0.00194054 -0.00448795 0.98833785 Singles 0.06935682 -0.18444928 -0.39727343 Pairs 0.16630752 -0.73778546 -1.58906858 Total 1.23760488 -0.92672269 -0.99800417 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.78905995 Nuclear energy 212.85767471 Kinetic energy 295.00676865 One electron energy -820.46400786 Two electron energy 311.81926903 Virial quotient -1.00264501 Correlation energy -0.99800417 !RSPT2 STATE 1.1 Energy -295.787064118025 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.1|H|1.1> -295.607490666702 Correlation energy -1.01289384 !RSPT3 STATE 1.1 Energy -295.801953789317 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 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 * 2839.42 525.28 880.94 867.55 536.92 3.64 24.95 0.02 REAL TIME * 2873.46 SEC DISK USED * 3.19 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: 8 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 350 conf 870 CSFs N elec internal: 36126 conf 140454 CSFs N-1 el internal: 75260 conf 650084 CSFs N-2 el internal: 40780 conf 679513 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) 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: 23 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.63010561 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.65D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 650084 Number of internal configurations: 17616 Number of singly external configurations: 24148670 Number of doubly external configurations: 1820790 Total number of contracted configurations: 25987076 Total number of uncontracted configurations: 3899236061 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.67D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34627344 Zeroth-order valence energy: -15.47365603 Zeroth-order total energy: -150.96225476 First-order energy: -143.66785085 Diagonal Coupling coefficients finished. Storage:16343186 words, CPU-Time: 1.13 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1078797 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 1.08837673 -0.02651302 -294.65661863 -0.02651302 -0.95392065 0.88D-01 0.17D+00 5.68 2 1 1 1.25882628 -1.03708317 -295.66718878 -1.01057015 0.00138203 0.14D-03 0.94D-04 22.05 3 1 1 1.25845072 -1.03755443 -295.66766004 -0.00047126 -0.00041245 0.82D-06 0.17D-06 38.41 4 1 1 1.25852251 -1.03757798 -295.66768360 -0.00002356 0.00000379 0.36D-08 0.19D-08 54.71 5 1 1 1.25852178 -1.03757776 -295.66768338 0.00000022 -0.00000159 0.37D-10 0.84D-11 71.00 6 1 1 1.25852205 -1.03757784 -295.66768346 -0.00000008 0.00000002 0.27D-12 0.12D-12 87.34 Energies without level shift correction: 6 1 1 1.25852205 -0.96002123 -295.59012684 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00848073 0.00495915 Space S -0.21914876 0.08740431 Space P -0.73239173 0.16615858 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.0% S 13.7% 22.0% P 0.2% 56.9% 0.3% Initialization: 1.9% Other: 2.1% Total CPU: 87.3 seconds ===================================== gnormi= 1.00495915 gnorms= 0.08740431 gnormp= 0.16615858 gnorm= 1.25852205 ecorri= -0.00848073 ecorrs= -0.21914876 ecorrp= -0.73239173 ecorr= -1.03757784 Reference coefficients greater than 0.0500000 ============================================= 22222/2222222202/0 0.8386039 222/2022222222022/ 0.2751767 22222/222222//022\ 0.2028946 22222022/22222/220 0.1338039 22222/2220222202/2 -0.1185880 22222/222222/\022/ -0.0993745 2222/02222222202/2 -0.0983011 22222/2222222/\2/0 0.0926479 222220222/2222/2/\ 0.0903203 222220222/22/20222 0.0825316 2222//222\2222/2/\ 0.0813872 22222/2222222\/2/0 0.0734575 22222/22//2222022\ 0.0684623 22222/2222222002/2 -0.0674698 22222/222222\/022/ 0.0641480 22222022/2222/0222 -0.0630325 2222/22222222202/0 0.0621541 2222/22222222\/2/0 0.0595804 22220/2222222202/2 -0.0592020 22222/2222222022/0 -0.0545196 222222222/22/20220 0.0522536 222/2/222\2222/220 0.0513913 222222222/222\02// -0.0513775 RESULTS FOR STATE 1.8 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00495915 -0.00848073 1.01924610 Singles 0.08740431 -0.21914875 -0.47370597 Pairs 0.16615858 -0.73239173 -1.58311798 Total 1.25852205 -0.96002121 -1.03757784 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.63010561 Nuclear energy 212.85767471 Kinetic energy 294.93380657 One electron energy -820.34907742 Two electron energy 311.82371926 Virial quotient -1.00248828 Correlation energy -1.03757784 !RSPT2 STATE 1.8 Energy -295.667683456110 Properties without orbital relaxation: !RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.8|H|1.8> -295.455429697020 Correlation energy -1.03868855 !RSPT3 STATE 1.8 Energy -295.668794161924 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 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 * 3693.96 854.54 525.28 880.94 867.55 536.92 3.64 24.95 0.02 REAL TIME * 3737.56 SEC DISK USED * 3.19 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: 8 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 350 conf 870 CSFs N elec internal: 36126 conf 140454 CSFs N-1 el internal: 75260 conf 650084 CSFs N-2 el internal: 40780 conf 679513 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) 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: 23 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -294.56427886 1 -294.63010561 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.67D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 650084 Number of internal configurations: 17616 Number of singly external configurations: 24148670 Number of doubly external configurations: 1820790 Total number of contracted configurations: 25987076 Total number of uncontracted configurations: 3899236061 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.53D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34627344 Zeroth-order valence energy: -15.20566685 Zeroth-order total energy: -150.69426558 First-order energy: -143.87001328 Diagonal Coupling coefficients finished. Storage:16343186 words, CPU-Time: 0.86 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1078797 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 1.08853339 -0.02656002 -294.59083888 -0.02656002 -0.95621037 0.89D-01 0.17D+00 7.94 2 1 2 1.25946648 -1.03635129 -295.60063015 -1.00979127 0.00177131 0.12D-03 0.98D-04 24.10 3 1 2 1.25816543 -1.03652358 -295.60080245 -0.00017230 -0.00038174 0.71D-06 0.16D-06 40.29 4 1 2 1.25823619 -1.03654661 -295.60082547 -0.00002302 0.00000599 0.26D-08 0.18D-08 56.40 5 1 2 1.25823442 -1.03654609 -295.60082495 0.00000052 -0.00000134 0.25D-10 0.74D-11 72.53 6 1 2 1.25823471 -1.03654618 -295.60082504 -0.00000009 0.00000003 0.16D-12 0.82D-13 88.63 Energies without level shift correction: 6 1 2 1.25823471 -0.95907576 -295.52335463 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00773070 0.00477971 Space S -0.21546294 0.08716682 Space P -0.73588213 0.16628818 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.9% S 13.2% 21.4% P 0.2% 55.6% 0.2% Initialization: 1.5% Other: 2.0% Total CPU: 88.6 seconds ===================================== gnormi= 1.00477971 gnorms= 0.08716682 gnormp= 0.16628818 gnorm= 1.25823471 ecorri= -0.00773070 ecorrs= -0.21546294 ecorrp= -0.73588213 ecorr= -1.03654618 Reference coefficients greater than 0.0500000 ============================================= 222/2022222222022/ 0.8204786 22222/2222222202/0 -0.2646048 22222/22/\2222022/ 0.1954113 222220222/22/20222 0.1865891 22222022/22222/220 0.1506151 222/202222222//22\ 0.1217951 222220222/2222/2/\ -0.1186947 222/2222222220022/ -0.1083276 222220222/2222\2// 0.1027614 222///22222222022\ -0.0978764 2222/02222222202/2 0.0961623 22222/22\/2222022/ 0.0839491 222//\22222222022/ 0.0671196 22222222/2222/0220 -0.0601582 222///2222222\\22/ 0.0584924 222/2/222\222/0222 -0.0578055 2222//222\22/20222 -0.0565762 222/2/222/2222\220 0.0545200 222//\2222222\/22/ -0.0521914 RESULTS FOR STATE 2.8 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00477971 -0.00773069 1.01983587 Singles 0.08716682 -0.21546293 -0.46573439 Pairs 0.16628818 -0.73588213 -1.59064765 Total 1.25823471 -0.95907575 -1.03654618 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.56427886 Nuclear energy 212.85767471 Kinetic energy 295.22380024 One electron energy -820.59117308 Two electron energy 312.13267334 Virial quotient -1.00127708 Correlation energy -1.03654618 !RSPT2 STATE 2.8 Energy -295.600825038054 Properties without orbital relaxation: !RSPT2 STATE 2.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.8|H|2.8> -295.389786746001 Correlation energy -1.03868266 !RSPT3 STATE 2.8 Energy -295.602961521875 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 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 * 4541.82 847.86 854.54 525.28 880.94 867.55 536.92 3.64 24.95 0.02 REAL TIME * 4595.19 SEC DISK USED * 3.19 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -295.602961521875 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -295.60296152 -295.66879416 -295.80195379 -295.60274611 -295.66765463 -295.80155559 -294.56427886 ********************************************************************************************************************************** Molpro calculation terminated