Working directory : /state/partition1/1195993/molpro.PZlNIMHllh/ Global scratch directory : /state/partition1/1195993/molpro.PZlNIMHllh/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195993/molpro.PZlNIMHllh/ 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,1B3u calculation memory,2000,m file,2,tetra_sa2cas10_avtz_b3u.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,42,2,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,2,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,2,0} Commands initialized (810), CPU time= 0.00 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 * tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,1B3u calculation 64 bit serial version DATE: 21-Jan-22 TIME: 21:29:59 ********************************************************************************************************************************** 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_sa2cas10_avtz_b3u.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) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(2) = 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(1:2) = -294.79037654 -294.68032519 _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(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = -0.00000000 -0.00000000 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = 0.00000000 0.00000000 _TRDMX = -0.44487672 _TRDMY = -0.00000000 _TRDMZ = -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 * 0.12 0.01 REAL TIME * 0.18 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: 7.50 SEC, REAL TIME: 9.02 SEC SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.65 SEC, REAL TIME: 3.33 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 * 24.75 24.63 0.01 REAL TIME * 28.14 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=Singlet Space symmetry=2 Number of states: 1 Number of CSFs: 610 (1792 determinants, 14400 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 1074 ( 14 closed/active, 702 closed/virtual, 0 active/active, 358 active/virtual ) Total number of variables: 4690 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 12 48 0 -294.73535087 -294.73535087 -0.00000000 0.00002834 0.00000000 0.00000001 0.47E-08 2.03 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.61E-08) Final energy: -294.73535087 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 1.00037 3.1 2.00000 0.00000 1 2 s 0.42811 3 2 s 0.74091 4.1 2.00000 0.00000 1 2 s 0.61023 3 1 pz 0.63011 7 1 s 0.41954 5.1 2.00000 0.00000 1 1 pz 0.61781 3 1 pz -0.56260 7 1 s 0.69763 7 3 s -0.36586 6.1 1.00000 0.00000 3 2 s 0.50842 3 1 py 0.61868 3 1 pz 0.37226 1.2 1.00000 0.00000 1 1 px 0.45319 3 1 px 0.68126 2.2 1.00000 0.00000 1 1 px 0.90933 3 1 px -0.75186 1.3 2.00000 0.00000 3 1 s 0.99931 2.3 2.00000 0.00000 1 1 py 0.26691 3 2 s 0.86992 3 1 pz -0.26332 3.3 2.00000 0.00000 1 1 py 0.52401 3 1 pz 0.80451 4.3 1.00000 0.00000 3 2 s 0.27469 3 1 py 0.81549 3 1 pz 0.31813 1.4 1.00000 0.00000 3 1 px 0.87609 1.5 2.00000 0.00000 3 1 s 0.99923 2.5 2.00000 0.00000 1 1 s 1.00078 3.5 2.00000 0.00000 1 2 s 0.69358 3 2 s 0.61970 4.5 2.00000 0.00000 1 1 pz 0.67162 3 2 s -0.34788 7 1 s 0.78511 7 3 s -0.45449 5.5 1.00000 0.00000 1 2 s -0.42861 3 2 s 0.58246 3 4 s 0.32896 3 5 s 0.58691 3 1 py 0.69051 1.6 1.00000 0.00000 1 1 px 0.68645 3 1 px 0.57927 2.6 1.00000 0.00000 1 1 px -0.75686 3 1 px 1.09475 1.7 2.00000 0.00000 3 1 s 0.99840 2.7 2.00000 0.00000 1 1 py 0.50606 3 2 s 0.80552 3 1 pz 0.30280 3 3 pz -0.27896 3.7 1.00000 0.00000 1 1 py -0.48045 3 2 s 0.37691 3 5 s 0.31019 3 1 py 0.88630 1.8 1.00000 0.00000 3 1 px 1.04647 CI Coefficients of symmetry 1 ============================= 2 20 2 2 2 20 2 0 0.92408124 2 20 2 0 2 20 2 2 -0.17772349 2 22 2 2 2 00 2 0 -0.12917985 2 2b 2 a 2 b0 2 a 0.11177028 2 2a 2 b 2 a0 2 b 0.11177028 2 2a 2 b 2 b0 2 a -0.07949682 2 2b 2 a 2 a0 2 b -0.07949682 2 b0 2 a 2 2b 2 a 0.07583763 2 a0 2 b 2 2a 2 b 0.07583763 2 ba 2 2 2 ab 2 0 -0.06560257 2 ab 2 2 2 ba 2 0 -0.06560257 2 20 2 2 2 00 2 2 -0.05727706 2 b0 2 a 2 2a 2 b -0.05431574 2 a0 2 b 2 2b 2 a -0.05431574 Energy: -294.79037654 CI Coefficients of symmetry 2 ============================= 2 20 2 2 2 20 a b 0.63717967 2 20 2 2 2 20 b a -0.63717967 2 20 a b 2 20 2 2 -0.13647350 2 20 b a 2 20 2 2 0.13647350 2 2a 2 b a 20 2 b -0.09275145 2 2b 2 a b 20 2 a -0.09275145 2 22 2 2 2 00 b a 0.07371700 2 22 2 2 2 00 a b -0.07371700 2 20 2 2 a b0 2 2 -0.06850199 2 20 2 2 b a0 2 2 0.06850199 2 20 2 2 2 bb a a -0.06693278 2 20 2 2 2 aa b b -0.06693278 2 20 2 2 b 2a 2 0 -0.06212628 2 20 2 2 a 2b 2 0 0.06212628 2 2b 2 a a 20 2 b 0.05950563 2 2a 2 b b 20 2 a 0.05950563 2 bb 2 2 2 20 a a 0.05624121 2 aa 2 2 2 20 b b 0.05624121 a 20 2 b 2 2a 2 b -0.05498933 b 20 2 a 2 2b 2 a -0.05498933 Energy: -294.68032519 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -294.790376536912 Nuclear energy 212.85767471 Kinetic energy 294.35029765 One electron energy -820.88756049 Two electron energy 313.23950924 Virial ratio 2.00149509 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -294.680325193844 Nuclear energy 212.85767471 Kinetic energy 294.35634626 One electron energy -821.17356798 Two electron energy 313.63556808 Virial ratio 2.00110064 !MCSCF STATE 1.2 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 Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMX|1.2> -0.444876725280 au = -1.130689787438 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.64435 3 1 s 0.99928 2.1 2.00000 -11.33389 1 1 s 1.00037 3.1 2.00000 -1.42639 1 2 s 0.42811 3 2 s 0.74091 4.1 2.00000 -0.91633 1 2 s 0.61023 3 1 pz 0.63011 7 1 s 0.41954 5.1 2.00000 -0.62626 1 1 pz 0.61781 3 1 pz -0.56260 7 1 s 0.69763 7 3 s -0.36586 6.1 1.99108 -0.67023 3 2 s 0.50842 3 1 py 0.61868 3 1 pz 0.37226 1.2 1.95272 -0.63712 1 1 px 0.43849 3 1 px 0.69328 2.2 0.10868 0.11672 1 1 px 0.91651 3 1 px -0.74079 1.3 2.00000 -15.64442 3 1 s 0.99931 2.3 2.00000 -1.31895 1 1 py 0.26691 3 2 s 0.86992 3 1 pz -0.26332 3.3 2.00000 -0.76566 1 1 py 0.52401 3 1 pz 0.80451 4.3 1.97568 -0.56329 3 2 s 0.27469 3 1 py 0.81549 3 1 pz 0.31813 1.4 1.87746 -0.48737 3 1 px 0.87609 1.5 2.00000 -15.64357 3 1 s 0.99923 2.5 2.00000 -11.33396 1 1 s 1.00078 3.5 2.00000 -1.18149 1 2 s 0.69358 3 2 s 0.61970 4.5 2.00000 -0.69284 1 1 pz 0.67162 3 2 s -0.34788 7 1 s 0.78511 7 3 s -0.45449 5.5 1.97009 -0.50365 1 2 s -0.42861 3 2 s 0.58246 3 4 s 0.32896 3 5 s 0.58691 3 1 py 0.69051 1.6 1.90464 -0.43102 1 1 px 0.68472 3 1 px 0.58177 2.6 0.06714 0.31860 1 1 px -0.75842 3 1 px 1.09343 1.7 2.00000 -15.64357 3 1 s 0.99840 2.7 2.00000 -1.01542 1 1 py 0.50606 3 2 s 0.80552 3 1 pz 0.30280 3 3 pz -0.27896 3.7 1.55381 -0.34405 1 1 py -0.48045 3 2 s 0.37691 3 5 s 0.31019 3 1 py 0.88630 1.8 0.59871 -0.04744 3 1 px 1.04647 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 0.92385185 2 20 2 0 2 20 2 2 -0.17739609 2 22 2 2 2 00 2 0 -0.12917985 2 2a 2 b 2 a0 2 b 0.11186989 2 2b 2 a 2 b0 2 a 0.11186989 2 2a 2 b 2 b0 2 a -0.07952433 2 2b 2 a 2 a0 2 b -0.07952433 2 b0 2 a 2 2b 2 a 0.07574929 2 a0 2 b 2 2a 2 b 0.07574929 2 ba 2 2 2 ab 2 0 -0.06535173 2 ab 2 2 2 ba 2 0 -0.06535173 2 20 2 2 2 00 2 2 -0.05752810 2 b0 2 a 2 2a 2 b -0.05429113 2 a0 2 b 2 2b 2 a -0.05429113 Energy: -294.79037654 CI Coefficients of symmetry 2 ============================= 2 20 2 2 2 20 a b 0.63686730 2 20 2 2 2 20 b a -0.63686730 2 20 a b 2 20 2 2 -0.13621183 2 20 b a 2 20 2 2 0.13621183 2 2a 2 b a 20 2 b -0.09306379 2 2b 2 a b 20 2 a -0.09306379 2 22 2 2 2 00 b a 0.07371700 2 22 2 2 2 00 a b -0.07371700 2 20 2 2 a b0 2 2 -0.06856808 2 20 2 2 b a0 2 2 0.06856808 2 20 2 2 2 bb a a -0.06686594 2 20 2 2 2 aa b b -0.06686594 2 20 2 2 b 2a 2 0 -0.06246335 2 20 2 2 a 2b 2 0 0.06246335 2 2b 2 a a 20 2 b 0.05965103 2 2a 2 b b 20 2 a 0.05965103 2 bb 2 2 2 20 a a 0.05625153 2 aa 2 2 2 20 b b 0.05625153 a 20 2 b 2 2a 2 b -0.05500416 b 20 2 a 2 2b 2 a -0.05500416 Energy: -294.68032519 ********************************************************************************************************************************** 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 * 28.16 3.41 24.63 0.01 REAL TIME * 31.93 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: 1.16 sec, npass= 1 Memory used: 2.46 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.79037654 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.56D-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= 0.12D+00 FXMAX= 0.69D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34739106 Zeroth-order valence energy: -23.29672599 Zeroth-order total energy: -158.78644234 First-order energy: -136.00393420 Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.63 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 1.07509838 -0.02252951 -294.81290605 -0.02252951 -0.93006855 0.75D-01 0.17D+00 4.82 2 1 1 1.24323793 -1.00515784 -295.79553437 -0.98262832 0.00076771 0.15D-03 0.16D-03 13.50 3 1 1 1.24356217 -1.00612310 -295.79649963 -0.00096526 -0.00075585 0.24D-05 0.36D-06 22.25 4 1 1 1.24360870 -1.00614310 -295.79651964 -0.00002000 0.00000510 0.21D-07 0.79D-08 30.97 5 1 1 1.24361140 -1.00614398 -295.79652051 -0.00000088 -0.00000552 0.36D-09 0.63D-10 39.68 6 1 1 1.24361169 -1.00614406 -295.79652059 -0.00000008 0.00000005 0.61D-11 0.12D-11 48.36 Energies without level shift correction: 6 1 1 1.24361169 -0.93306055 -295.72343709 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00429480 0.00194423 Space S -0.19172139 0.07490522 Space P -0.73704436 0.16676224 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.8% S 16.1% 14.3% P 0.3% 58.3% 0.5% Initialization: 5.3% Other: 2.4% Total CPU: 48.4 seconds ===================================== gnormi= 1.00194423 gnorms= 0.07490522 gnormp= 0.16676224 gnorm= 1.24361169 ecorri= -0.00429480 ecorrs= -0.19172139 ecorrp= -0.73704436 ecorr= -1.00614406 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9238518 22222/222\222/022\ 0.1913945 222220222022220222 -0.1773957 2222/0222\2222/22\ 0.1300407 222222222222200220 -0.1291802 2222/\2222222/\220 0.0834471 2222//2222222\\220 0.0818494 222220222222200222 -0.0575271 22222/222/222\022\ -0.0560236 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 0.00194423 -0.00429480 0.99688159 Singles 0.07490522 -0.19172135 -0.41347652 Pairs 0.16676224 -0.73704433 -1.58954912 Total 1.24361169 -0.93306048 -1.00614406 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.79037654 Nuclear energy 212.85767471 Kinetic energy 295.00934868 One electron energy -820.50161859 Two electron energy 311.84742329 Virial quotient -1.00266829 Correlation energy -1.00614406 !RSPT2 STATE 1.1 Energy -295.796520594058 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> -295.604112533828 Correlation energy -1.01197158 !RSPT3 STATE 1.1 Energy -295.802348121172 ********************************************************************************************************************************** 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 * 547.73 519.57 3.41 24.63 0.01 REAL TIME * 556.93 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: 2 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 350 conf 610 CSFs N elec internal: 36606 conf 88770 CSFs N-1 el internal: 75260 conf 358244 CSFs N-2 el internal: 40780 conf 348877 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.68032519 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.38D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358244 Number of internal configurations: 11068 Number of singly external configurations: 13305178 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15137036 Total number of uncontracted configurations: 2002814725 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.12D+00 FXMAX= 0.69D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34739106 Zeroth-order valence energy: -22.49895861 Zeroth-order total energy: -157.98867496 First-order energy: -136.69165024 Diagonal Coupling coefficients finished. Storage:15286705 words, CPU-Time: 0.82 seconds. Energy denominators for pairs finished in 0 passes. Storage: 990576 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 1.09870872 -0.02961262 -294.70993781 -0.02961262 -0.96605706 0.99D-01 0.17D+00 4.06 2 1 1 1.26761855 -1.04497402 -295.72529921 -1.01536140 0.00208648 0.30D-03 0.18D-03 13.01 3 1 1 1.26705195 -1.04593696 -295.72626215 -0.00096294 -0.00096369 0.47D-05 0.51D-06 21.97 4 1 1 1.26712555 -1.04596859 -295.72629379 -0.00003164 0.00002139 0.65D-07 0.12D-07 30.92 5 1 1 1.26713021 -1.04597013 -295.72629532 -0.00000154 -0.00000888 0.17D-08 0.11D-09 39.84 6 1 1 1.26713059 -1.04597024 -295.72629543 -0.00000011 0.00000030 0.48D-10 0.27D-11 48.79 7 1 1 1.26713069 -1.04597027 -295.72629546 -0.00000003 -0.00000013 0.18D-11 0.48D-13 57.72 Energies without level shift correction: 7 1 1 1.26713069 -0.96583106 -295.64615625 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00434795 0.00245271 Space S -0.22633860 0.09742567 Space P -0.73514451 0.16725231 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.1% S 16.5% 14.8% P 0.2% 60.0% 0.5% Initialization: 2.2% Other: 2.6% Total CPU: 57.7 seconds ===================================== gnormi= 1.00245271 gnorms= 0.09742567 gnormp= 0.16725231 gnorm= 1.26713069 ecorri= -0.00434795 ecorrs= -0.22633860 ecorrp= -0.73514451 ecorr= -1.04597027 Reference coefficients greater than 0.0500000 ============================================= 2222202222222202/\ 0.9006665 22222022/\22220222 -0.1926324 22222/222\22/2022\ -0.1527146 2222202222222//2\\ -0.1158149 2222222222222002/\ -0.1042519 2222//2222222202\\ 0.0974299 222220222222/\0222 -0.0969694 222220222222/2\220 0.0883370 222/20222\2222/22\ -0.0818354 2222//2222222\\2/\ 0.0815212 22222/222\222/02\2 -0.0774724 2222/\2222222/\2/\ 0.0659323 2222/0222\2222/2\2 -0.0623290 22222/222\2222/2\0 0.0596197 22222/222/22\2022\ 0.0578721 2222/022\22222/22\ -0.0532999 2222202222222022/\ -0.0523273 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00245271 -0.00434795 1.03655283 Singles 0.09742567 -0.22633860 -0.49023780 Pairs 0.16725231 -0.73514451 -1.59228530 Total 1.26713069 -0.96583106 -1.04597027 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.68032519 Nuclear energy 212.85767471 Kinetic energy 294.95917635 One electron energy -820.58273128 Two electron energy 311.99876111 Virial quotient -1.00260076 Correlation energy -1.04597027 !RSPT2 STATE 1.2 Energy -295.726295460194 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.2|H|1.2> -295.492347486538 Correlation energy -1.02893837 !RSPT3 STATE 1.2 Energy -295.709263568168 ********************************************************************************************************************************** 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 * 1080.40 532.67 519.57 3.41 24.63 0.01 REAL TIME * 1095.83 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: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.79037654 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.56D-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= 0.12D+00 FXMAX= 0.69D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34739106 Zeroth-order valence energy: -15.94046800 Zeroth-order total energy: -151.43018435 First-order energy: -143.36019218 Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.80 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 1.07022992 -0.02106898 -294.81144551 -0.02106898 -0.92344051 0.70D-01 0.17D+00 3.83 2 1 1 1.23731938 -0.99674226 -295.78711880 -0.97567329 0.00075924 0.13D-03 0.15D-03 12.84 3 1 1 1.23760256 -0.99762989 -295.78800643 -0.00088763 -0.00069570 0.19D-05 0.31D-06 21.79 4 1 1 1.23764655 -0.99764828 -295.78802482 -0.00001839 0.00000468 0.15D-07 0.63D-08 30.78 5 1 1 1.23764851 -0.99764893 -295.78802547 -0.00000064 -0.00000472 0.23D-09 0.46D-10 39.69 6 1 1 1.23764876 -0.99764900 -295.78802553 -0.00000007 0.00000004 0.34D-11 0.83D-12 48.61 Energies without level shift correction: 6 1 1 1.23764876 -0.92635437 -295.71673091 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00416142 0.00180912 Space S -0.18662662 0.07000905 Space P -0.73556633 0.16583059 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.3% S 16.6% 14.7% P 0.3% 59.3% 0.5% Initialization: 2.6% Other: 2.6% Total CPU: 48.6 seconds ===================================== gnormi= 1.00180912 gnorms= 0.07000905 gnormp= 0.16583059 gnorm= 1.23764876 ecorri= -0.00416142 ecorrs= -0.18662662 ecorrp= -0.73556633 ecorr= -0.99764900 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9238518 22222/222\222/022\ 0.1913945 222220222022220222 -0.1773957 2222/0222\2222/22\ 0.1300407 222222222222200220 -0.1291802 2222/\2222222/\220 0.0834471 2222//2222222\\220 0.0818494 222220222222200222 -0.0575271 22222/222/222\022\ -0.0560236 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 0.00180912 -0.00416142 0.98868555 Singles 0.07000905 -0.18662659 -0.40197974 Pairs 0.16583059 -0.73556630 -1.58435480 Total 1.23764876 -0.92635431 -0.99764900 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.79037654 Nuclear energy 212.85767471 Kinetic energy 294.99999534 One electron energy -820.49404866 Two electron energy 311.84834841 Virial quotient -1.00267129 Correlation energy -0.99764900 !RSPT2 STATE 1.1 Energy -295.788025534909 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> -295.608412481431 Correlation energy -1.01244116 !RSPT3 STATE 1.1 Energy -295.802817700564 ********************************************************************************************************************************** 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 * 1630.63 550.23 532.67 519.57 3.41 24.63 0.01 REAL TIME * 1651.65 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: 2 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 350 conf 610 CSFs N elec internal: 36606 conf 88770 CSFs N-1 el internal: 75260 conf 358244 CSFs N-2 el internal: 40780 conf 348877 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.68032519 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.38D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358244 Number of internal configurations: 11068 Number of singly external configurations: 13305178 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15137036 Total number of uncontracted configurations: 2002814725 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.12D+00 FXMAX= 0.69D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34739106 Zeroth-order valence energy: -15.37991483 Zeroth-order total energy: -150.86963118 First-order energy: -143.81069401 Diagonal Coupling coefficients finished. Storage:15286705 words, CPU-Time: 0.68 seconds. Energy denominators for pairs finished in 0 passes. Storage: 990576 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 1.08453061 -0.02535918 -294.70568438 -0.02535918 -0.94804182 0.85D-01 0.17D+00 3.70 2 1 1 1.25051977 -1.02190999 -295.70223518 -0.99655080 0.00189559 0.21D-03 0.15D-03 12.63 3 1 1 1.24982996 -1.02266261 -295.70298780 -0.00075262 -0.00081034 0.29D-05 0.38D-06 21.60 4 1 1 1.24989515 -1.02268906 -295.70301425 -0.00002645 0.00001654 0.30D-07 0.75D-08 30.57 5 1 1 1.24989730 -1.02268978 -295.70301498 -0.00000072 -0.00000631 0.57D-09 0.59D-10 39.46 6 1 1 1.24989760 -1.02268987 -295.70301506 -0.00000009 0.00000019 0.12D-10 0.11D-11 48.33 Energies without level shift correction: 6 1 1 1.24989760 -0.94772059 -295.62804578 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00397434 0.00197793 Space S -0.21326868 0.08343571 Space P -0.73047758 0.16448396 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.3% S 16.4% 14.8% P 0.3% 59.7% 0.5% Initialization: 2.4% Other: 2.6% Total CPU: 48.3 seconds ===================================== gnormi= 1.00197793 gnorms= 0.08343571 gnormp= 0.16448396 gnorm= 1.24989760 ecorri= -0.00397434 ecorrs= -0.21326868 ecorrp= -0.73047758 ecorr= -1.02268987 Reference coefficients greater than 0.0500000 ============================================= 2222202222222202/\ 0.9006665 22222022/\22220222 -0.1926324 22222/222\22/2022\ -0.1527146 2222202222222//2\\ -0.1158149 2222222222222002/\ -0.1042519 2222//2222222202\\ 0.0974299 222220222222/\0222 -0.0969694 222220222222/2\220 0.0883370 222/20222\2222/22\ -0.0818354 2222//2222222\\2/\ 0.0815212 22222/222\222/02\2 -0.0774724 2222/\2222222/\2/\ 0.0659323 2222/0222\2222/2\2 -0.0623290 22222/222\2222/2\0 0.0596197 22222/222/22\2022\ 0.0578721 2222/022\22222/22\ -0.0532999 2222202222222022/\ -0.0523273 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00197793 -0.00397433 1.01411234 Singles 0.08343571 -0.21326862 -0.46027846 Pairs 0.16448396 -0.73047756 -1.57652375 Total 1.24989760 -0.94772051 -1.02268987 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.68032519 Nuclear energy 212.85767471 Kinetic energy 294.96067875 One electron energy -820.62321013 Two electron energy 312.06252036 Virial quotient -1.00251673 Correlation energy -1.02268987 !RSPT2 STATE 1.2 Energy -295.703015061880 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.2|H|1.2> -295.503630314257 Correlation energy -1.02904707 !RSPT3 STATE 1.2 Energy -295.709372262635 ********************************************************************************************************************************** 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 * 2157.07 526.43 550.23 532.67 519.57 3.41 24.63 0.01 REAL TIME * 2183.57 SEC DISK USED * 3.19 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -295.709372262635 RS3 RS3 RS3 RS3 MULTI -295.70937226 -295.80281770 -295.70926357 -295.80234812 -294.68032519 ********************************************************************************************************************************** Molpro calculation terminated