Working directory : /state/partition2/1197244/molpro.wEhH4Q2UAX/ Global scratch directory : /state/partition2/1197244/molpro.wEhH4Q2UAX/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1197244/molpro.wEhH4Q2UAX/ id : irsamc Nodes nprocs compute-12-3.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 ***,C3NH, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and triplet Delta states memory,1000,m file,2,c3nh_cas8_avtz_delta.wfu GEOMTYP=xyz BOHR GEOMETRY={ C 0.00000000 0.00000000 -3.59120182 C 0.00000000 0.00000000 -1.30693904 C 0.00000000 0.00000000 1.28880240 N 0.00000000 0.00000000 3.48692211 H 0.00000000 0.00000000 -5.59619886} BASIS=AVTZ INT {MULTI occ,9,4,4,0 closed,9,0,0,0 pspace,1.0 wf,26,1,0 wf,26,1,2 lquant,2 wf,26,4,2 lquant,2 expec2,lzz canonical print,orbitals,civector} {RS3,shift=0.3 wf,26,1,0} {RS3,shift=0.3 wf,26,1,2 state,1,2} {RS3,shift=0.3 wf,26,4,2} {RS3,shift=0.3,ipea=0.25 wf,26,1,0} {RS3,shift=0.3,ipea=0.25 wf,26,1,2 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,26,4,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * C3NH, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and triplet Delta 64 bit serial version DATE: 01-Feb-22 TIME: 15:46:40 ********************************************************************************************************************************** SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1 ********************************************************************************************************************************** Memory per process: 1000 MW Total memory per node: 1000 MW GA preallocation disabled GA check disabled Variable memory set to 1000.0 MW Permanent file 2 c3nh_cas8_avtz_delta.wfu assigned. Implementation=df Size= 19.64 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 = 26.00000000 _PROGRAM = MULTI _DMX(2:3) = 0.00000000 0.00000000 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(1:3) = -1.49967604 -1.63333907 -1.63333907 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -1.64444930 _HOMO = 2.20000000 _EHOMO = -0.42769768 _LUMO = 10.10000000 _ELUMO = 0.02572026 _ENERGY(1:3) = -168.74669591 -168.49695741 -168.49695741 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 76.84162663 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 02-Aug-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/CYANOACETYLENE/molpro.xml _PGROUP = C2v _TIME = 10:46:51 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:3) = 1.65628943 1.65628943 1.65628943 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = -2.84377485 -2.84377485 -2.84377485 _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 _LZLZ(1:3) = 0.00000000 4.00000000 4.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 19.64 500 610 700 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 * 0.19 SEC DISK USED * 31.12 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 -3.591201820 2 C 6.00 0.000000000 0.000000000 -1.306939040 3 C 6.00 0.000000000 0.000000000 1.288802400 4 N 7.00 0.000000000 0.000000000 3.486922110 5 H 1.00 0.000000000 0.000000000 -5.596198860 Bond lengths in Bohr (Angstrom) 1-2 2.284262780 1-5 2.004997040 2-3 2.595741440 3-4 2.198119710 ( 1.208779807) ( 1.060998742) ( 1.373607215) ( 1.163194857) Bond angles 1-2-3 179.99999852 2-1-5 179.99999852 2-3-4 179.99999791 NUCLEAR CHARGE: 26 NUMBER OF PRIMITIVE AOS: 295 NUMBER OF SYMMETRY AOS: 257 NUMBER OF CONTRACTIONS: 207 ( 87A1 + 49B1 + 49B2 + 22A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 4 ( 4A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 17 ( 9A1 + 4B1 + 4B2 + 0A2 ) NUCLEAR REPULSION ENERGY 76.84162663 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 Eigenvalues of metric 1 0.458E-05 0.105E-04 0.149E-04 0.262E-04 0.874E-04 0.167E-03 0.325E-03 0.565E-03 2 0.287E-03 0.437E-03 0.104E-02 0.220E-02 0.379E-02 0.562E-02 0.851E-02 0.897E-02 3 0.287E-03 0.437E-03 0.104E-02 0.220E-02 0.379E-02 0.562E-02 0.851E-02 0.897E-02 4 0.827E-02 0.228E-01 0.298E-01 0.703E-01 0.140E+00 0.151E+00 0.275E+00 0.365E+00 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 276.300 MB (compressed) written to integral file ( 49.4%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 60051906. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15997212 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 69967341. AND WROTE 47484199. INTEGRALS IN 138 RECORDS. CPU TIME: 1.06 SEC, REAL TIME: 1.32 SEC SORT2 READ 47484199. AND WROTE 60051906. INTEGRALS IN 1054 RECORDS. CPU TIME: 0.73 SEC, REAL TIME: 0.91 SEC FILE SIZES: FILE 1: 307.3 MBYTE, FILE 4: 578.8 MBYTE, TOTAL: 886.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 263.66 500 700 610 900 950 970 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 19.64 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 7.38 7.25 0.02 REAL TIME * 8.32 SEC DISK USED * 864.85 MB ********************************************************************************************************************************** PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019) State symmetry 2: Projection for operator LZ squared value = 2 State symmetry 3: Projection for operator LZ squared value = 2 Number of closed-shell orbitals: 9 ( 9 0 0 0 ) Number of active orbitals: 8 ( 0 4 4 0 ) Number of external orbitals: 190 ( 78 45 45 22 ) State symmetry 1 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 900 (2468 determinants, 4900 intermediate states) State symmetry 2 Number of active electrons: 8 Spin symmetry=Triplet Space symmetry=1 Number of states: 1 Number of CSFs: 1168 (1568 determinants, 3136 intermediate states) State symmetry 3 Number of active electrons: 8 Spin symmetry=Triplet Space symmetry=4 Number of states: 1 Number of CSFs: 1184 (1568 determinants, 3136 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 2 1 2 1 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 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 Weight factors for state symmetry 3: 0.33333 Number of orbital rotations: 1062 ( 0 closed/active, 702 closed/virtual, 0 active/active, 360 active/virtual ) Total number of variables: 6666 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 64 0 -168.61084229 -168.61174518 -0.00090288 0.02422535 0.00009975 0.00006428 0.60E-01 0.89 2 6 32 0 -168.61174457 -168.61174458 -0.00000001 0.00015788 0.00000185 0.00000133 0.12E-03 1.67 3 8 29 0 -168.61174458 -168.61174458 -0.00000000 0.00000026 0.00000000 0.00000001 0.91E-06 2.50 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.81E-08) Final energy: -168.61174458 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 0.99915 2.1 2.00000 0.00000 2 1 s 0.99318 3.1 2.00000 0.00000 3 1 s 0.99777 4.1 2.00000 0.00000 1 1 s 0.99279 5.1 2.00000 0.00000 1 4 s 0.45020 1 5 s 0.40065 2 4 s -0.28167 2 5 s -0.44913 3 2 s 0.61600 3 1 pz 0.30866 4 2 s 0.71550 4 1 pz -0.28515 6.1 2.00000 0.00000 1 2 s 0.62487 1 4 s 0.26606 1 1 pz 0.27560 2 2 s 0.70189 2 4 s -0.30941 2 5 s -0.48607 2 3 pz 0.39955 3 5 s 0.39745 7.1 2.00000 0.00000 1 2 s -0.47122 1 4 s -0.47333 1 3 pz -0.27504 2 2 s 0.28625 2 4 s 0.26358 2 1 pz 0.54474 2 3 pz -0.54782 3 2 s 0.41588 3 4 s 0.32541 3 1 pz -0.46040 4 2 s -0.25213 5 1 s -0.26480 8.1 2.00000 0.00000 1 4 s -0.25552 1 1 pz 0.68033 2 1 pz -0.39151 5 1 s -0.72308 5 3 s 0.38410 9.1 2.00000 0.00000 1 4 s -0.56598 1 3 pz -0.25479 2 3 pz -0.54716 3 2 s -0.31747 3 4 s 0.46100 3 1 pz -0.39611 4 2 s 0.50185 4 1 pz 0.75131 1.2 1.00000 0.00000 2 1 px 0.40370 3 1 px 0.56689 4 1 px 0.48877 2.2 1.00000 0.00000 1 1 px 0.57208 2 1 px 0.50277 3 1 px -0.26056 4 1 px -0.44362 3.2 1.00000 0.00000 1 1 px 0.64199 2 1 px -0.46895 3 1 px -0.36865 4 1 px 0.55283 4.2 1.00000 0.00000 1 1 px 0.48494 2 1 px -0.73687 3 1 px 0.86612 4 1 px -0.71662 1.3 1.00000 0.00000 2 1 py 0.40370 3 1 py 0.56689 4 1 py 0.48877 2.3 1.00000 0.00000 1 1 py 0.57208 2 1 py 0.50277 3 1 py -0.26056 4 1 py -0.44362 3.3 1.00000 0.00000 1 1 py 0.64199 2 1 py -0.46895 3 1 py -0.36865 4 1 py 0.55283 4.3 1.00000 0.00000 1 1 py 0.48494 2 1 py -0.73687 3 1 py 0.86612 4 1 py -0.71662 CI Coefficients of symmetry 1 (Singlet) ======================================= 2200 2200 0.93123885 2020 2200 -0.11778248 2200 2020 -0.11778248 2ba0 2ab0 0.07646263 2ab0 2ba0 0.07646263 2200 0220 -0.06298439 0220 2200 -0.06298439 baab 2200 -0.06240607 abba 2200 -0.06240607 2200 abba -0.06240607 2200 baab -0.06240607 0202 2200 -0.05348038 2200 0202 -0.05348038 2ab0 2ab0 -0.05013418 2ba0 2ba0 -0.05013418 Energy: -168.74985930 CI Coefficients of symmetry 1 (Triplet) ======================================= 2aa0 2200 0.65527083 2200 2aa0 -0.65527079 a20a 2200 0.13232690 2200 a20a -0.13232689 2aa0 2020 -0.08177496 2020 2aa0 0.08177495 aa20 2200 -0.05669770 2200 aa20 0.05669770 2aa0 0220 -0.05271457 0220 2aa0 0.05271457 Energy: -168.54268723 CI Coefficients of symmetry 4 ============================= 22a0 2a00 -0.65527081 2a00 22a0 0.65527081 220a a200 -0.13232690 a200 220a 0.13232690 2a20 20a0 -0.08177496 20a0 2a20 0.08177496 22a0 0a20 0.05639257 0a20 22a0 -0.05639257 Energy: -168.54268723 Results for state 1.1 Singlet ============================= !MCSCF STATE 1.1 Singlet Energy -168.749859295451 Nuclear energy 76.84162663 Kinetic energy 168.55352030 One electron energy -379.01772548 Two electron energy 133.42623956 Virial ratio 2.00116485 !MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -1.49073364 Dipole moment /Debye 0.00000000 0.00000000 -3.78881880 Results for state 1.1 Triplet ============================= !MCSCF STATE 1.1 Triplet Energy -168.542687229152 Nuclear energy 76.84162663 Kinetic energy 168.85424196 One electron energy -378.77516283 Two electron energy 133.39084898 Virial ratio 1.99815489 !MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -1.52380405 Dipole moment /Debye 0.00000000 0.00000000 -3.87286988 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -168.542687229151 Nuclear energy 76.84162663 Kinetic energy 168.85424196 One electron energy -378.77516283 Two electron energy 133.39084898 Virial ratio 1.99815489 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.52380404 Dipole moment /Debye 0.00000000 0.00000000 -3.87286988 State-averaged charge density matrix saved on record 2141.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1 Singlet|DMZ|1.1 Singlet> -1.490733639793 au = -3.788818804225 Debye !MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -1.523804045081 au = -3.872869884898 Debye !MCSCF expec <1.4|DMZ|1.4> -1.523804044995 au = -3.872869884678 Debye Expectation values for two-electron operators: !MCSCF expec <1.1 Singlet|LZLZ|1.1 Singlet> -0.000000000000 !MCSCF expec <1.1 Triplet|LZLZ|1.1 Triplet> 4.000000000000 !MCSCF expec <1.4|LZLZ|1.4> 4.000000000000 PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.57994 4 1 s 0.99915 2.1 2.00000 -11.29113 2 1 s 0.98993 3.1 2.00000 -11.28441 3 1 s 0.99557 4.1 2.00000 -11.27528 1 1 s 0.99436 5.1 2.00000 -1.23582 1 4 s 0.44888 1 5 s 0.39984 2 4 s -0.27966 2 5 s -0.44480 3 2 s 0.61399 3 1 pz 0.31169 4 2 s 0.71795 4 1 pz -0.28538 6.1 2.00000 -1.08887 1 2 s 0.62279 1 4 s 0.26762 1 1 pz 0.27434 2 2 s 0.70454 2 4 s -0.31030 2 5 s -0.49038 2 3 pz 0.39705 3 5 s 0.39755 7.1 2.00000 -0.88990 1 2 s -0.47460 1 4 s -0.47164 1 3 pz -0.27458 2 2 s 0.28173 2 4 s 0.26401 2 1 pz 0.54628 2 3 pz -0.54831 3 2 s 0.41818 3 4 s 0.32444 3 1 pz -0.45700 4 2 s -0.25088 5 1 s -0.26490 8.1 2.00000 -0.74330 1 4 s -0.25809 1 1 pz 0.68062 2 1 pz -0.39072 5 1 s -0.72297 5 3 s 0.38369 9.1 2.00000 -0.58021 1 4 s -0.56655 1 3 pz -0.25538 2 3 pz -0.54912 3 2 s -0.31558 3 4 s 0.46211 3 1 pz -0.39841 4 2 s 0.50028 4 1 pz 0.75143 1.2 1.93234 -0.52109 1 1 px 0.26945 2 1 px 0.42283 3 1 px 0.55724 4 1 px 0.46972 2.2 1.62575 -0.37172 1 1 px 0.55587 2 1 px 0.49100 3 1 px -0.28031 4 1 px -0.46686 3.2 0.38495 0.05995 1 1 px 0.65055 2 1 px -0.46986 3 1 px -0.36439 4 1 px 0.54379 4.2 0.05696 0.40747 1 1 px 0.48033 2 1 px -0.73348 3 1 px 0.86802 4 1 px -0.72149 1.3 1.93234 -0.52109 1 1 py 0.26945 2 1 py 0.42283 3 1 py 0.55724 4 1 py 0.46972 2.3 1.62575 -0.37172 1 1 py 0.55587 2 1 py 0.49100 3 1 py -0.28031 4 1 py -0.46686 3.3 0.38495 0.05995 1 1 py 0.65055 2 1 py -0.46986 3 1 py -0.36439 4 1 py 0.54379 4.3 0.05696 0.40747 1 1 py 0.48033 2 1 py -0.73348 3 1 py 0.86802 4 1 py -0.72149 EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 2 1 2 1 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 (Singlet) ======================================= 2200 2200 0.93123401 2020 2200 -0.11769567 2200 2020 -0.11769567 2ba0 2ab0 0.07637756 2ab0 2ba0 0.07637756 2200 abba -0.06377274 2200 baab -0.06377274 baab 2200 -0.06377274 abba 2200 -0.06377274 2200 0220 -0.06292157 0220 2200 -0.06292157 0202 2200 -0.05292106 2200 0202 -0.05292106 2ab0 2ab0 -0.05004109 2ba0 2ba0 -0.05004109 Energy: -168.74985930 CI Coefficients of symmetry 1 (Triplet) ======================================= 2aa0 2200 0.65467933 2200 2aa0 -0.65467929 a20a 2200 0.13337385 2200 a20a -0.13337384 2aa0 2020 -0.08129593 2020 2aa0 0.08129592 aa20 2200 -0.05618242 2200 aa20 0.05618241 2aa0 0220 -0.05283700 0220 2aa0 0.05283700 Energy: -168.54268723 CI Coefficients of symmetry 4 ============================= 22a0 2a00 -0.65467931 2a00 22a0 0.65467931 220a a200 -0.13337385 a200 220a 0.13337385 2a20 20a0 -0.08129593 20a0 2a20 0.08129593 22a0 0a20 0.05598911 0a20 22a0 -0.05598911 Energy: -168.54268723 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 284.23 500 700 610 900 950 970 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 1700(1) OPER 2 9 19.65 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 10.39 3.01 7.25 0.02 REAL TIME * 11.61 SEC DISK USED * 864.85 MB ********************************************************************************************************************************** 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: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 563 conf 900 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 21791 conf 95172 CSFs N-2 el internal: 14309 conf 99988 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 4 0 0 0 ) Number of closed-shell orbitals: 5 ( 5 0 0 0 ) Number of active orbitals: 8 ( 0 4 4 0 ) Number of external orbitals: 190 ( 78 45 45 22 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.46 sec, npass= 1 Memory used: 1.18 MW Number of p-space configurations: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.74985930 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.91D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 95172 Number of internal configurations: 17340 Number of singly external configurations: 4388440 Number of doubly external configurations: 783560 Total number of contracted configurations: 5189340 Total number of uncontracted configurations: 507070340 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.12D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.84162663 Core energy: -182.04828890 Zeroth-order valence energy: -12.63204612 Zeroth-order total energy: -117.83870839 First-order energy: -50.91115090 Diagonal Coupling coefficients finished. Storage: 5080905 words, CPU-Time: 0.22 seconds. Energy denominators for pairs finished in 0 passes. Storage: 718319 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 1.04734715 -0.01420415 -168.76406344 -0.01420415 -0.45068934 0.47D-01 0.73D-01 2.46 2 1 1 1.12167837 -0.49026682 -169.24012612 -0.47606268 0.00085935 0.98D-04 0.14D-03 5.18 3 1 1 1.12128693 -0.49083677 -169.24069607 -0.00056995 -0.00047027 0.11D-05 0.41D-06 7.89 4 1 1 1.12138084 -0.49086879 -169.24072809 -0.00003202 0.00000439 0.62D-08 0.61D-08 10.61 5 1 1 1.12138113 -0.49086892 -169.24072821 -0.00000013 -0.00000260 0.86D-10 0.51D-10 13.31 6 1 1 1.12138179 -0.49086910 -169.24072840 -0.00000019 0.00000002 0.11D-11 0.62D-12 16.01 Energies without level shift correction: 6 1 1 1.12138179 -0.45445457 -169.20431386 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00616088 0.00282193 Space S -0.13324983 0.04678776 Space P -0.31504385 0.07177209 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.9% S 17.7% 16.9% P 0.3% 48.3% 0.4% Initialization: 6.4% Other: 3.1% Total CPU: 16.0 seconds ===================================== gnormi= 1.00282193 gnorms= 0.04678776 gnormp= 0.07177209 gnorm= 1.12138179 ecorri= -0.00616088 ecorrs= -0.13324983 ecorrp= -0.31504385 ecorr= -0.49086910 Reference coefficients greater than 0.0500000 ============================================= 2222222002200 0.9312340 222222/\02/\0 -0.1264185 2222220202200 -0.1176954 2222222002020 -0.1176954 22222/\/\2200 0.1091616 222222200/\/\ 0.1091616 22222/2\02/0\ -0.0716032 222222/0\/2\0 -0.0716032 22222/2\0/2\0 -0.0702593 2222222000220 -0.0629220 2222202202200 -0.0629220 22222/20\/20\ -0.0571546 2222202022200 -0.0529210 2222222000202 -0.0529210 222222/0\2/0\ -0.0512880 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 0.00282193 -0.00616088 0.47755999 Singles 0.04678776 -0.13324982 -0.28785374 Pairs 0.07177209 -0.31504384 -0.68057536 Total 1.12138179 -0.45445453 -0.49086910 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.74985930 Nuclear energy 76.84162663 Kinetic energy 168.90226094 One electron energy -378.77496993 Two electron energy 132.69261490 Virial quotient -1.00200392 Correlation energy -0.49086910 !RSPT2 STATE 1.1 Energy -169.240728398937 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.48646446 Dipole moment /Debye 0.00000000 0.00000000 -3.77796834 !RSPT expec <1.1|H|1.1> -169.205602405768 Correlation energy -0.51106202 !RSPT3 STATE 1.1 Energy -169.260921312616 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 284.23 500 700 610 900 950 970 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 1700(1) OPER 2 9 19.65 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 83.03 72.64 3.01 7.25 0.02 REAL TIME * 85.51 SEC DISK USED * 864.85 MB ********************************************************************************************************************************** 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: 26 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 493 conf 1168 CSFs N elec internal: 17597 conf 74592 CSFs N-1 el internal: 21661 conf 170866 CSFs N-2 el internal: 13219 conf 188700 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 4 0 0 0 ) Number of closed-shell orbitals: 5 ( 5 0 0 0 ) Number of active orbitals: 8 ( 0 4 4 0 ) Number of external orbitals: 190 ( 78 45 45 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 -168.54268723 1 -168.57599819 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01 Number of N-2 electron functions: 169 Number of N-1 electron functions: 170866 Number of internal configurations: 27888 Number of singly external configurations: 7871140 Number of doubly external configurations: 783560 Total number of contracted configurations: 8682588 Total number of uncontracted configurations: 956059428 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.60D-02 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.84162663 Core energy: -182.04828890 Zeroth-order valence energy: -12.02740559 Zeroth-order total energy: -117.23406786 First-order energy: -51.30861937 Diagonal Coupling coefficients finished. Storage: 7154323 words, CPU-Time: 0.38 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1908542 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 1.06262798 -0.01878839 -168.56147562 -0.01878839 -0.47409203 0.63D-01 0.76D-01 6.88 2 1 2 1.13945148 -0.51855427 -169.06124150 -0.49976587 0.00080076 0.12D-03 0.16D-03 11.57 3 1 2 1.13934740 -0.51925450 -169.06194173 -0.00070024 -0.00050308 0.20D-05 0.62D-06 16.27 4 1 2 1.13945516 -0.51929179 -169.06197902 -0.00003728 0.00000756 0.13D-07 0.15D-07 20.93 5 1 2 1.13945706 -0.51929242 -169.06197965 -0.00000063 -0.00000347 0.40D-09 0.12D-09 25.59 6 1 2 1.13945801 -0.51929269 -169.06197992 -0.00000027 0.00000008 0.40D-11 0.48D-11 30.29 Energies without level shift correction: 6 1 2 1.13945801 -0.47745529 -169.02014252 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00530523 0.00249487 Space S -0.15175303 0.06198729 Space P -0.32039703 0.07497585 ===================================== Analysis of CPU times by interactions ===================================== I S P I 19.0% S 15.1% 26.3% P 0.2% 34.6% 0.3% Initialization: 1.9% Other: 2.5% Total CPU: 30.3 seconds ===================================== gnormi= 1.00249487 gnorms= 0.06198729 gnormp= 0.07497585 gnorm= 1.13945801 ecorri= -0.00530523 ecorrs= -0.15175303 ecorrp= -0.32039703 ecorr= -0.51929269 Reference coefficients greater than 0.0500000 ============================================= 222222//02200 -0.6546794 2222222002//0 0.6546794 22222/20/2200 -0.1333747 222222200/20/ 0.1333744 2222220202//0 -0.0812965 222222//02020 0.0812957 22222/\/\2//0 0.0797691 222222200//20 -0.0561827 22222//202200 0.0561825 222222/\0/2/0 0.0551449 222222//0/\/\ -0.0532947 222222//00220 0.0528371 2222202202//0 -0.0528367 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 0.00249487 -0.00530523 0.50775242 Singles 0.06198729 -0.15175301 -0.33010101 Pairs 0.07497585 -0.32039699 -0.69694411 Total 1.13945801 -0.47745523 -0.51929269 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.54268723 Nuclear energy 76.84162663 Kinetic energy 169.14073220 One electron energy -378.43912329 Two electron energy 132.53551674 Virial quotient -0.99953440 Correlation energy -0.51929269 !RSPT2 STATE 2.1 Energy -169.061979920433 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.49746227 Dipole moment /Debye 0.00000000 0.00000000 -3.80592014 !RSPT expec <2.1|H|2.1> -169.005642127277 Correlation energy -0.52751766 !RSPT3 STATE 2.1 Energy -169.070204884637 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 284.23 500 700 610 900 950 970 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 1700(1) OPER 2 9 19.65 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 227.62 144.59 72.64 3.01 7.25 0.02 REAL TIME * 232.26 SEC DISK USED * 864.85 MB ********************************************************************************************************************************** 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: 4 Triplet Number of electrons: 26 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 544 conf 1184 CSFs N elec internal: 17597 conf 74592 CSFs N-1 el internal: 21791 conf 171156 CSFs N-2 el internal: 14024 conf 190420 CSFs Number of electrons in valence space: 18 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 ( 4 0 0 0 ) Number of closed-shell orbitals: 5 ( 5 0 0 0 ) Number of active orbitals: 8 ( 0 4 4 0 ) Number of external orbitals: 190 ( 78 45 45 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: 28 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.54268723 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01 Number of N-2 electron functions: 169 Number of N-1 electron functions: 171156 Number of internal configurations: 28224 Number of singly external configurations: 7878920 Number of doubly external configurations: 783560 Total number of contracted configurations: 8690704 Total number of uncontracted configurations: 965094164 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.60D-02 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.84162663 Core energy: -182.04828890 Zeroth-order valence energy: -12.02740604 Zeroth-order total energy: -117.23406832 First-order energy: -51.30861891 Diagonal Coupling coefficients finished. Storage: 7189664 words, CPU-Time: 0.38 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1910101 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 1.06262795 -0.01878839 -168.56147561 -0.01878839 -0.47409197 0.63D-01 0.76D-01 3.68 2 1 1 1.13945146 -0.51855421 -169.06124144 -0.49976583 0.00080076 0.12D-03 0.16D-03 8.39 3 1 1 1.13934738 -0.51925445 -169.06194168 -0.00070024 -0.00050308 0.20D-05 0.62D-06 13.12 4 1 1 1.13945515 -0.51929173 -169.06197896 -0.00003728 0.00000756 0.13D-07 0.15D-07 17.81 5 1 1 1.13945704 -0.51929236 -169.06197959 -0.00000063 -0.00000347 0.40D-09 0.12D-09 22.49 6 1 1 1.13945799 -0.51929264 -169.06197987 -0.00000027 0.00000008 0.40D-11 0.48D-11 27.18 Energies without level shift correction: 6 1 1 1.13945799 -0.47745524 -169.02014247 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00530523 0.00249487 Space S -0.15175300 0.06198727 Space P -0.32039702 0.07497585 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.4% S 16.9% 29.5% P 0.3% 38.6% 0.4% Initialization: 2.1% Other: 2.8% Total CPU: 27.2 seconds ===================================== gnormi= 1.00249487 gnorms= 0.06198727 gnormp= 0.07497585 gnorm= 1.13945799 ecorri= -0.00530523 ecorrs= -0.15175300 ecorrp= -0.32039702 ecorr= -0.51929264 Reference coefficients greater than 0.0500000 ============================================= 2222222/02/00 0.6546944 222222/0022/0 -0.6546642 22222220//200 0.1333763 22222/200220/ -0.1333716 222222/2020/0 0.0812978 2222220/02/20 -0.0812943 2222222/00/20 -0.0559911 222220/2022/0 0.0559869 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00249487 -0.00530523 0.50775237 Singles 0.06198727 -0.15175298 -0.33010093 Pairs 0.07497585 -0.32039698 -0.69694408 Total 1.13945799 -0.47745518 -0.51929264 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.54268723 Nuclear energy 76.84162663 Kinetic energy 169.14073231 One electron energy -378.43912286 Two electron energy 132.53551637 Virial quotient -0.99953440 Correlation energy -0.51929264 !RSPT2 STATE 1.4 Energy -169.061979866858 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.49746448 Dipole moment /Debye 0.00000000 0.00000000 -3.80592577 !RSPT expec <1.4|H|1.4> -169.005642107574 Correlation energy -0.52751762 !RSPT3 STATE 1.4 Energy -169.070204853794 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 284.23 500 700 610 900 950 970 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 1700(1) OPER 2 9 19.65 500 610 700 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 * 369.32 141.70 144.59 72.64 3.01 7.25 0.02 REAL TIME * 375.97 SEC DISK USED * 864.85 MB ********************************************************************************************************************************** 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: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 563 conf 900 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 21791 conf 95172 CSFs N-2 el internal: 14309 conf 99988 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 4 0 0 0 ) Number of closed-shell orbitals: 5 ( 5 0 0 0 ) Number of active orbitals: 8 ( 0 4 4 0 ) Number of external orbitals: 190 ( 78 45 45 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.74985930 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.91D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 95172 Number of internal configurations: 17340 Number of singly external configurations: 4388440 Number of doubly external configurations: 783560 Total number of contracted configurations: 5189340 Total number of uncontracted configurations: 507070340 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.12D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.84162663 Core energy: -182.04828890 Zeroth-order valence energy: -8.26711922 Zeroth-order total energy: -113.47378149 First-order energy: -55.27607780 Diagonal Coupling coefficients finished. Storage: 5080905 words, CPU-Time: 0.26 seconds. Energy denominators for pairs finished in 0 passes. Storage: 718319 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 1.04508515 -0.01352555 -168.76338484 -0.01352555 -0.44716591 0.45D-01 0.72D-01 1.99 2 1 1 1.11848652 -0.48573163 -169.23559093 -0.47220609 0.00083027 0.84D-04 0.13D-03 4.82 3 1 1 1.11810030 -0.48627000 -169.23612929 -0.00053837 -0.00045004 0.10D-05 0.36D-06 7.66 4 1 1 1.11818633 -0.48629934 -169.23615864 -0.00002934 0.00000408 0.48D-08 0.54D-08 10.46 5 1 1 1.11818664 -0.48629947 -169.23615877 -0.00000013 -0.00000241 0.69D-10 0.39D-10 13.30 6 1 1 1.11818721 -0.48629963 -169.23615892 -0.00000016 0.00000002 0.73D-12 0.50D-12 16.11 Energies without level shift correction: 6 1 1 1.11818721 -0.45084347 -169.20070276 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00600016 0.00265133 Space S -0.13100359 0.04458132 Space P -0.31383972 0.07095456 ===================================== Analysis of CPU times by interactions ===================================== I S P I 7.6% S 18.1% 17.3% P 0.3% 50.4% 0.6% Initialization: 2.5% Other: 3.1% Total CPU: 16.1 seconds ===================================== gnormi= 1.00265133 gnorms= 0.04458132 gnormp= 0.07095456 gnorm= 1.11818721 ecorri= -0.00600016 ecorrs= -0.13100359 ecorrp= -0.31383972 ecorr= -0.48629963 Reference coefficients greater than 0.0500000 ============================================= 2222222002200 0.9312340 222222/\02/\0 -0.1264185 2222220202200 -0.1176954 2222222002020 -0.1176954 22222/\/\2200 0.1091616 222222200/\/\ 0.1091616 22222/2\02/0\ -0.0716032 222222/0\/2\0 -0.0716032 22222/2\0/2\0 -0.0702593 2222222000220 -0.0629220 2222202202200 -0.0629220 22222/20\/20\ -0.0571546 2222202022200 -0.0529210 2222222000202 -0.0529210 222222/0\2/0\ -0.0512880 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 0.00265133 -0.00600016 0.47335553 Singles 0.04458132 -0.13100357 -0.28261247 Pairs 0.07095456 -0.31383971 -0.67704269 Total 1.11818721 -0.45084344 -0.48629963 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.74985930 Nuclear energy 76.84162663 Kinetic energy 168.89429663 One electron energy -378.77440439 Two electron energy 132.69661884 Virial quotient -1.00202412 Correlation energy -0.48629963 !RSPT2 STATE 1.1 Energy -169.236158924948 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.48878643 Dipole moment /Debye 0.00000000 0.00000000 -3.78386982 !RSPT expec <1.1|H|1.1> -169.206991144428 Correlation energy -0.51115898 !RSPT3 STATE 1.1 Energy -169.261018276609 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 284.23 500 700 610 900 950 970 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 1700(1) OPER 2 9 19.65 500 610 700 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 * 444.78 75.45 141.70 144.59 72.64 3.01 7.25 0.02 REAL TIME * 452.60 SEC DISK USED * 864.85 MB ********************************************************************************************************************************** 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: 26 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 493 conf 1168 CSFs N elec internal: 17597 conf 74592 CSFs N-1 el internal: 21661 conf 170866 CSFs N-2 el internal: 13219 conf 188700 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 4 0 0 0 ) Number of closed-shell orbitals: 5 ( 5 0 0 0 ) Number of active orbitals: 8 ( 0 4 4 0 ) Number of external orbitals: 190 ( 78 45 45 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 -168.54268723 1 -168.57599819 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01 Number of N-2 electron functions: 169 Number of N-1 electron functions: 170866 Number of internal configurations: 27888 Number of singly external configurations: 7871140 Number of doubly external configurations: 783560 Total number of contracted configurations: 8682588 Total number of uncontracted configurations: 956059428 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.60D-02 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.84162663 Core energy: -182.04828890 Zeroth-order valence energy: -7.98013607 Zeroth-order total energy: -113.18679834 First-order energy: -55.35588889 Diagonal Coupling coefficients finished. Storage: 7154323 words, CPU-Time: 0.40 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1908542 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 1.05193857 -0.01558157 -168.55826880 -0.01558157 -0.46096189 0.52D-01 0.73D-01 7.27 2 1 2 1.12592430 -0.50134775 -169.04403498 -0.48576618 0.00074711 0.86D-04 0.13D-03 12.03 3 1 2 1.12577452 -0.50193122 -169.04461845 -0.00058347 -0.00042953 0.11D-05 0.39D-06 16.87 4 1 2 1.12586148 -0.50196093 -169.04464816 -0.00002971 0.00000544 0.53D-08 0.71D-08 21.65 5 1 2 1.12586263 -0.50196131 -169.04464854 -0.00000038 -0.00000251 0.11D-09 0.44D-10 26.47 6 1 2 1.12586325 -0.50196149 -169.04464872 -0.00000018 0.00000004 0.83D-12 0.96D-12 31.28 Energies without level shift correction: 6 1 2 1.12586325 -0.46420252 -169.00688974 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00502802 0.00221350 Space S -0.14295175 0.05147346 Space P -0.31622274 0.07217629 ===================================== Analysis of CPU times by interactions ===================================== I S P I 19.6% S 14.8% 25.8% P 0.2% 34.8% 0.3% Initialization: 1.9% Other: 2.6% Total CPU: 31.3 seconds ===================================== gnormi= 1.00221350 gnorms= 0.05147346 gnormp= 0.07217629 gnorm= 1.12586325 ecorri= -0.00502802 ecorrs= -0.14295175 ecorrp= -0.31622274 ecorr= -0.50196149 Reference coefficients greater than 0.0500000 ============================================= 222222//02200 -0.6546794 2222222002//0 0.6546794 22222/20/2200 -0.1333747 222222200/20/ 0.1333744 2222220202//0 -0.0812965 222222//02020 0.0812957 22222/\/\2//0 0.0797691 222222200//20 -0.0561827 22222//202200 0.0561825 222222/\0/2/0 0.0551449 222222//0/\/\ -0.0532947 222222//00220 0.0528371 2222202202//0 -0.0528367 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 0.00221350 -0.00502802 0.49108745 Singles 0.05147346 -0.14295174 -0.30915935 Pairs 0.07217629 -0.31622272 -0.68388959 Total 1.12586325 -0.46420248 -0.50196149 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.54268723 Nuclear energy 76.84162663 Kinetic energy 169.15177778 One electron energy -378.49365156 Two electron energy 132.60737621 Virial quotient -0.99936667 Correlation energy -0.50196149 !RSPT2 STATE 2.1 Energy -169.044648719981 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.51378653 Dipole moment /Debye 0.00000000 0.00000000 -3.84740957 !RSPT expec <2.1|H|2.1> -169.009017951249 Correlation energy -0.52502462 !RSPT3 STATE 2.1 Energy -169.067711849322 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 284.23 500 700 610 900 950 970 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 1700(1) OPER 2 9 19.65 500 610 700 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 * 590.25 145.47 75.45 141.70 144.59 72.64 3.01 7.25 0.02 REAL TIME * 600.13 SEC DISK USED * 864.85 MB ********************************************************************************************************************************** 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: 4 Triplet Number of electrons: 26 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 544 conf 1184 CSFs N elec internal: 17597 conf 74592 CSFs N-1 el internal: 21791 conf 171156 CSFs N-2 el internal: 14024 conf 190420 CSFs Number of electrons in valence space: 18 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 ( 4 0 0 0 ) Number of closed-shell orbitals: 5 ( 5 0 0 0 ) Number of active orbitals: 8 ( 0 4 4 0 ) Number of external orbitals: 190 ( 78 45 45 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: 28 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.54268723 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01 Number of N-2 electron functions: 169 Number of N-1 electron functions: 171156 Number of internal configurations: 28224 Number of singly external configurations: 7878920 Number of doubly external configurations: 783560 Total number of contracted configurations: 8690704 Total number of uncontracted configurations: 965094164 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.60D-02 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.84162663 Core energy: -182.04828890 Zeroth-order valence energy: -7.98013657 Zeroth-order total energy: -113.18679884 First-order energy: -55.35588839 Diagonal Coupling coefficients finished. Storage: 7189664 words, CPU-Time: 0.38 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1910101 words, CPU-time: 0.01 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 1.05193855 -0.01558156 -168.55826879 -0.01558156 -0.46096184 0.52D-01 0.73D-01 3.67 2 1 1 1.12592428 -0.50134770 -169.04403493 -0.48576613 0.00074710 0.86D-04 0.13D-03 8.49 3 1 1 1.12577450 -0.50193117 -169.04461840 -0.00058347 -0.00042953 0.11D-05 0.39D-06 13.19 4 1 1 1.12586146 -0.50196088 -169.04464811 -0.00002971 0.00000544 0.53D-08 0.71D-08 17.88 5 1 1 1.12586261 -0.50196126 -169.04464849 -0.00000038 -0.00000251 0.11D-09 0.44D-10 22.62 6 1 1 1.12586323 -0.50196144 -169.04464867 -0.00000018 0.00000004 0.83D-12 0.96D-12 27.42 Energies without level shift correction: 6 1 1 1.12586323 -0.46420247 -169.00688970 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00502801 0.00221350 Space S -0.14295173 0.05147344 Space P -0.31622273 0.07217629 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.3% S 16.8% 29.2% P 0.2% 39.1% 0.4% Initialization: 2.1% Other: 3.0% Total CPU: 27.4 seconds ===================================== gnormi= 1.00221350 gnorms= 0.05147344 gnormp= 0.07217629 gnorm= 1.12586323 ecorri= -0.00502801 ecorrs= -0.14295173 ecorrp= -0.31622273 ecorr= -0.50196144 Reference coefficients greater than 0.0500000 ============================================= 2222222/02/00 0.6546944 222222/0022/0 -0.6546642 22222220//200 0.1333763 22222/200220/ -0.1333716 222222/2020/0 0.0812978 2222220/02/20 -0.0812943 2222222/00/20 -0.0559911 222220/2022/0 0.0559869 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00221350 -0.00502801 0.49108740 Singles 0.05147344 -0.14295171 -0.30915928 Pairs 0.07217629 -0.31622271 -0.68388957 Total 1.12586323 -0.46420244 -0.50196144 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.54268723 Nuclear energy 76.84162663 Kinetic energy 169.15177780 One electron energy -378.49365105 Two electron energy 132.60737576 Virial quotient -0.99936667 Correlation energy -0.50196144 !RSPT2 STATE 1.4 Energy -169.044648670674 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.51378900 Dipole moment /Debye 0.00000000 0.00000000 -3.84741584 !RSPT expec <1.4|H|1.4> -169.009017929812 Correlation energy -0.52502459 !RSPT3 STATE 1.4 Energy -169.067711816424 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 284.23 500 700 610 900 950 970 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 1700(1) OPER 2 9 19.65 500 610 700 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 * 734.12 143.86 145.47 75.45 141.70 144.59 72.64 3.01 7.25 0.02 REAL TIME * 746.10 SEC DISK USED * 864.85 MB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -169.067711816424 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -169.06771182 -169.06771185 -169.26101828 -169.07020485 -169.07020488 -169.26092131 -168.54268723 ********************************************************************************************************************************** Molpro calculation terminated