Working directory : /state/partition1/1195997/molpro.ik4EdGRFyt/ Global scratch directory : /state/partition1/1195997/molpro.ik4EdGRFyt/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195997/molpro.ik4EdGRFyt/ 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= 0.00 sec ***,tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,1Au calculation memory,2000,m file,2,tetra_sa2cas10_avtz_au.wfu GEOMTYP=xyz GEOMETRY={ 8 CC3/aug-cc-pVTZ S0 optimised geometry C 0.0000000000 0.0000000000 1.2605433161 C 0.0000000000 0.0000000000 -1.2605433161 N 0.0000000000 1.1942113802 0.6613300177 N 0.0000000000 -1.1942113802 0.6613300177 N 0.0000000000 1.1942113802 -0.6613300177 N 0.0000000000 -1.1942113802 -0.6613300177 H 0.0000000000 0.0000000000 2.3381742738 H 0.0000000000 0.0000000000 -2.3381742738} BASIS=AVTZ INT {MULTI occ,6,2,4,1,5,2,3,1 closed,5,0,3,0,4,0,2,0 wf,42,1,0 wf,42,8,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,8,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,8,0} 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 * tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,1Au calculation 64 bit serial version DATE: 21-Jan-22 TIME: 22:38:57 ********************************************************************************************************************************** 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_au.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) = -294.78931062 -294.62854816 _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 = -0.00000000 _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: 7.58 SEC, REAL TIME: 9.07 SEC SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.66 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 * 25.03 24.90 0.01 REAL TIME * 28.35 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=8 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 10 45 0 -294.70892939 -294.70892939 -0.00000000 0.00003399 0.00000000 0.00000002 0.16E-08 2.01 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.71E-08) Final energy: -294.70892939 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99931 2.1 2.00000 0.00000 1 1 s 1.00031 3.1 2.00000 0.00000 1 2 s 0.41137 3 2 s 0.75344 4.1 2.00000 0.00000 1 2 s 0.61819 3 1 pz 0.63993 7 1 s 0.39273 5.1 2.00000 0.00000 1 1 pz 0.62035 3 1 py 0.25617 3 1 pz -0.53014 7 1 s 0.71313 7 3 s -0.36188 6.1 1.00000 0.00000 3 2 s 0.49270 3 1 py 0.61861 3 1 pz 0.41246 1.2 1.00000 0.00000 1 1 px 0.42452 3 1 px 0.70298 2.2 1.00000 0.00000 1 1 px 0.86510 3 1 px -0.58268 1.3 2.00000 0.00000 3 1 s 0.99933 2.3 2.00000 0.00000 1 1 py 0.25615 3 2 s 0.87932 3 1 pz -0.25564 3.3 2.00000 0.00000 1 1 py 0.50347 3 1 pz 0.82390 4.3 1.00000 0.00000 3 2 s 0.25076 3 1 py 0.83425 3 1 pz 0.28964 1.4 1.00000 0.00000 3 1 px 0.87849 1.5 2.00000 0.00000 3 1 s 0.99926 2.5 2.00000 0.00000 1 1 s 1.00073 3.5 2.00000 0.00000 1 2 s 0.70162 3 2 s 0.60169 3 1 py -0.26513 4.5 2.00000 0.00000 1 1 pz 0.66233 3 2 s -0.34762 7 1 s 0.78460 7 3 s -0.44475 5.5 1.00000 0.00000 1 2 s -0.39106 3 2 s 0.60808 3 4 s 0.31870 3 5 s 0.58700 3 1 pz 0.26024 3 1 py 0.68879 1.6 1.00000 0.00000 1 1 px 0.69066 3 1 px 0.57196 2.6 1.00000 0.00000 1 1 px -0.79016 3 1 px 1.05823 1.7 2.00000 0.00000 3 1 s 0.99844 2.7 2.00000 0.00000 1 1 py 0.50650 3 2 s 0.80442 3 1 pz 0.30448 3 3 pz -0.28177 3.7 1.00000 0.00000 1 1 py -0.46245 3 2 s 0.39129 3 5 s 0.27842 3 1 py 0.88934 1.8 1.00000 0.00000 3 1 px 1.13723 CI Coefficients of symmetry 1 ============================= 2 20 2 2 2 20 2 0 0.92140520 2 20 2 0 2 20 2 2 -0.17160864 2 22 2 2 2 00 2 0 -0.14101387 2 2b 2 a 2 b0 2 a 0.11188747 2 2a 2 b 2 a0 2 b 0.11188747 2 2b 2 a 2 a0 2 b -0.08139017 2 2a 2 b 2 b0 2 a -0.08139017 2 b0 2 a 2 2b 2 a 0.07571894 2 a0 2 b 2 2a 2 b 0.07571894 2 ab 2 2 2 ba 2 0 -0.06600367 2 ba 2 2 2 ab 2 0 -0.06600367 2 b0 2 a 2 2a 2 b -0.05534887 2 a0 2 b 2 2b 2 a -0.05534887 Energy: -294.78931062 CI Coefficients of symmetry 8 ============================= 2 2a 2 2 2 20 b 0 -0.62041302 2 2b 2 2 2 20 a 0 0.62041302 2 2a 2 2 b a0 2 b -0.13565079 2 2b 2 2 a b0 2 a -0.13565079 2 2a 2 2 b b0 2 a 0.08053762 2 2b 2 2 a a0 2 b 0.08053762 2 2a 2 0 2 20 b 2 0.07990889 2 2b 2 0 2 20 a 2 -0.07990889 2 2b 2 2 2 aa b 0 0.07951959 2 2a 2 2 2 bb a 0 0.07951959 2 a0 2 2 2 20 b 2 0.07819183 2 b0 2 2 2 20 a 2 -0.07819183 2 2a b a 2 20 2 b -0.06299523 2 2b a b 2 20 2 a -0.06299523 2 20 2 a 2 2a b b -0.06200324 2 20 2 b 2 2b a a -0.06200324 2 2a 2 2 2 ab b 0 -0.06171043 2 2b 2 2 2 ba a 0 -0.06171043 2 22 2 a b 20 2 0 -0.05865817 2 22 2 b a 20 2 0 0.05865817 2 2a b b 2 20 2 a 0.05743050 2 2b a a 2 20 2 b 0.05743050 2 20 b 2 2 2a 2 0 -0.05524884 2 20 a 2 2 2b 2 0 0.05524884 2 2b 2 2 b a0 2 a 0.05511318 2 2a 2 2 a b0 2 b 0.05511318 2 a2 2 2 2 20 b 0 -0.05425736 2 b2 2 2 2 20 a 0 0.05425736 2 2a 2 2 2 00 b 2 0.05202335 2 2b 2 2 2 00 a 2 -0.05202335 Energy: -294.62854816 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -294.789310617630 Nuclear energy 212.85767471 Kinetic energy 294.46397897 One electron energy -820.98221445 Two electron energy 313.33522913 Virial ratio 2.00110483 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.8 ===================== !MCSCF STATE 1.8 Energy -294.628548157265 Nuclear energy 212.85767471 Kinetic energy 294.24089249 One electron energy -820.78123361 Two electron energy 313.29501074 Virial ratio 2.00131748 !MCSCF STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 State-averaged charge density matrix saved on record 2141.2 (density set 1) No non-zero expectation values PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.65941 3 1 s 0.99931 2.1 2.00000 -11.31305 1 1 s 1.00031 3.1 2.00000 -1.43223 1 2 s 0.41137 3 2 s 0.75344 4.1 2.00000 -0.92398 1 2 s 0.61819 3 1 pz 0.63993 7 1 s 0.39273 5.1 2.00000 -0.62438 1 1 pz 0.62035 3 1 py 0.25617 3 1 pz -0.53014 7 1 s 0.71313 7 3 s -0.36188 6.1 1.99032 -0.66678 3 2 s 0.49270 3 1 py 0.61861 3 1 pz 0.41246 1.2 1.94224 -0.63738 1 1 px 0.42316 3 1 px 0.70389 2.2 0.54558 0.02096 1 1 px 0.86577 3 1 px -0.58157 1.3 2.00000 -15.65943 3 1 s 0.99933 2.3 2.00000 -1.32921 1 1 py 0.25615 3 2 s 0.87932 3 1 pz -0.25564 3.3 2.00000 -0.76525 1 1 py 0.50347 3 1 pz 0.82390 4.3 1.98300 -0.57563 3 2 s 0.25076 3 1 py 0.83425 3 1 pz 0.28964 1.4 1.88263 -0.49501 3 1 px 0.87849 1.5 2.00000 -15.65852 3 1 s 0.99926 2.5 2.00000 -11.31308 1 1 s 1.00073 3.5 2.00000 -1.18015 1 2 s 0.70162 3 2 s 0.60169 3 1 py -0.26513 4.5 2.00000 -0.68307 1 1 pz 0.66233 3 2 s -0.34762 7 1 s 0.78460 7 3 s -0.44475 5.5 1.95662 -0.51045 1 2 s -0.39106 3 2 s 0.60808 3 4 s 0.31870 3 5 s 0.58700 3 1 pz 0.26024 3 1 py 0.68879 1.6 1.87866 -0.42093 1 1 px 0.69712 3 1 px 0.56325 2.6 0.07514 0.30705 1 1 px -0.78446 3 1 px 1.06289 1.7 2.00000 -15.65852 3 1 s 0.99844 2.7 2.00000 -1.01789 1 1 py 0.50650 3 2 s 0.80442 3 1 pz 0.30448 3 3 pz -0.28177 3.7 1.55956 -0.35247 1 1 py -0.46245 3 2 s 0.39129 3 5 s 0.27842 3 1 py 0.88934 1.8 0.18625 0.02903 3 1 px 1.13723 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 0.92164638 2 20 2 0 2 20 2 2 -0.17150830 2 22 2 2 2 00 2 0 -0.14101387 2 2b 2 a 2 b0 2 a 0.11200787 2 2a 2 b 2 a0 2 b 0.11200787 2 2b 2 a 2 a0 2 b -0.08143158 2 2a 2 b 2 b0 2 a -0.08143158 2 b0 2 a 2 2b 2 a 0.07567199 2 a0 2 b 2 2a 2 b 0.07567199 2 ab 2 2 2 ba 2 0 -0.06633082 2 ba 2 2 2 ab 2 0 -0.06633082 2 b0 2 a 2 2a 2 b -0.05534702 2 a0 2 b 2 2b 2 a -0.05534702 Energy: -294.78931062 CI Coefficients of symmetry 8 ============================= 2 2a 2 2 2 20 b 0 -0.62009256 2 2b 2 2 2 20 a 0 0.62009256 2 2a 2 2 b a0 2 b -0.13594392 2 2b 2 2 a b0 2 a -0.13594392 2 2a 2 2 b b0 2 a 0.08073471 2 2b 2 2 a a0 2 b 0.08073471 2 2a 2 0 2 20 b 2 0.07988188 2 2b 2 0 2 20 a 2 -0.07988188 2 2b 2 2 2 aa b 0 0.07956264 2 2a 2 2 2 bb a 0 0.07956264 2 a0 2 2 2 20 b 2 0.07820300 2 b0 2 2 2 20 a 2 -0.07820300 2 2a 2 2 2 ab b 0 -0.06714512 2 2b 2 2 2 ba a 0 -0.06714512 2 2a b a 2 20 2 b -0.06294811 2 2b a b 2 20 2 a -0.06294811 2 20 2 a 2 2a b b -0.06185717 2 20 2 b 2 2b a a -0.06185717 2 22 2 a b 20 2 0 -0.05862157 2 22 2 b a 20 2 0 0.05862157 2 2a b b 2 20 2 a 0.05739306 2 2b a a 2 20 2 b 0.05739306 2 2b 2 2 b a0 2 a 0.05520921 2 2a 2 2 a b0 2 b 0.05520921 2 20 b 2 2 2a 2 0 -0.05513592 2 20 a 2 2 2b 2 0 0.05513592 2 a2 2 2 2 20 b 0 -0.05355910 2 b2 2 2 2 20 a 0 0.05355910 2 2a 2 2 2 00 b 2 0.05201478 2 2b 2 2 2 00 a 2 -0.05201478 Energy: -294.62854816 ********************************************************************************************************************************** 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 * 28.41 3.38 24.90 0.01 REAL TIME * 32.14 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: 1.18 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 -294.78931062 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.55D-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= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34649747 Zeroth-order valence energy: -23.24496021 Zeroth-order total energy: -158.73378298 First-order energy: -136.05552764 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 1.07555716 -0.02266715 -294.81197776 -0.02266715 -0.93162224 0.76D-01 0.17D+00 4.95 2 1 1 1.24374371 -1.00516010 -295.79447071 -0.98249295 0.00122125 0.19D-03 0.17D-03 13.71 3 1 1 1.24343911 -1.00598164 -295.79529226 -0.00082154 -0.00075587 0.27D-05 0.40D-06 22.50 4 1 1 1.24351267 -1.00601010 -295.79532072 -0.00002846 0.00000575 0.26D-07 0.80D-08 31.27 5 1 1 1.24351421 -1.00601063 -295.79532125 -0.00000053 -0.00000563 0.45D-09 0.70D-10 40.01 6 1 1 1.24351468 -1.00601077 -295.79532139 -0.00000014 0.00000002 0.77D-11 0.13D-11 48.75 Energies without level shift correction: 6 1 1 1.24351468 -0.93295637 -295.72226699 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00437674 0.00197652 Space S -0.19118659 0.07488402 Space P -0.73739304 0.16665414 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.0% S 16.1% 14.2% P 0.2% 58.2% 0.5% Initialization: 5.3% Other: 2.4% Total CPU: 48.8 seconds ===================================== gnormi= 1.00197652 gnorms= 0.07488402 gnormp= 0.16665414 gnorm= 1.24351468 ecorri= -0.00437674 ecorrs= -0.19118659 ecorrp= -0.73739304 ecorr= -1.00601077 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9216464 22222/222\222/022\ 0.1934392 222220222022220222 -0.1715081 222222222222200220 -0.1410144 2222/0222\2222/22\ 0.1310192 2222/\2222222/\220 0.0856024 2222//2222222\\220 0.0815087 22222/222/222\022\ -0.0529593 2222/\222222220220 0.0516754 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 0.00197652 -0.00437674 0.99657178 Singles 0.07488402 -0.19118654 -0.41231455 Pairs 0.16665414 -0.73739301 -1.59026800 Total 1.24351468 -0.93295630 -1.00601077 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.78931062 Nuclear energy 212.85767471 Kinetic energy 295.03550387 One electron energy -820.51613882 Two electron energy 311.86314272 Virial quotient -1.00257534 Correlation energy -1.00601077 !RSPT2 STATE 1.1 Energy -295.795321391272 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> -295.603230607208 Correlation energy -1.01212143 !RSPT3 STATE 1.1 Energy -295.801432043712 ********************************************************************************************************************************** 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 * 571.60 543.18 3.38 24.90 0.01 REAL TIME * 580.77 SEC DISK USED * 3.19 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 8 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: 11 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.62854816 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.58D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358244 Number of internal configurations: 11048 Number of singly external configurations: 13303514 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15135352 Total number of uncontracted configurations: 2002837111 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D+00 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34649747 Zeroth-order valence energy: -22.56358815 Zeroth-order total energy: -158.05241092 First-order energy: -136.57613724 Diagonal Coupling coefficients finished. Storage:15286285 words, CPU-Time: 0.67 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 1.10502857 -0.03150857 -294.66005673 -0.03150857 -0.97136164 0.11D+00 0.17D+00 3.65 2 1 1 1.27571169 -1.05528979 -295.68383794 -1.02378122 0.00169508 0.36D-03 0.16D-03 12.56 3 1 1 1.27557227 -1.05635541 -295.68490357 -0.00106562 -0.00093735 0.51D-05 0.55D-06 21.47 4 1 1 1.27565572 -1.05638981 -295.68493797 -0.00003440 0.00001416 0.79D-07 0.11D-07 30.39 5 1 1 1.27566070 -1.05639143 -295.68493959 -0.00000163 -0.00000861 0.18D-08 0.13D-09 39.32 6 1 1 1.27566121 -1.05639159 -295.68493974 -0.00000015 0.00000022 0.50D-10 0.31D-11 48.25 7 1 1 1.27566131 -1.05639162 -295.68493978 -0.00000003 -0.00000012 0.17D-11 0.67D-13 57.15 Energies without level shift correction: 7 1 1 1.27566131 -0.97369322 -295.60224138 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00539287 0.00316449 Space S -0.23368914 0.10389440 Space P -0.73461121 0.16860241 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.7% S 16.3% 14.9% P 0.3% 60.8% 0.5% Initialization: 2.0% Other: 2.6% Total CPU: 57.1 seconds ===================================== gnormi= 1.00316449 gnorms= 0.10389440 gnormp= 0.16860241 gnorm= 1.27566131 ecorri= -0.00539287 ecorrs= -0.23368914 ecorrp= -0.73461121 ecorr= -1.05639162 Reference coefficients greater than 0.0500000 ============================================= 22222/2222222202\0 0.8769435 22222/222222\/022\ 0.2166788 22222/22\/2222022\ 0.1203401 22222/2222222/\2\0 0.1162979 22222/2220222202\2 -0.1129712 2222/02222222202\2 -0.1105947 222220222/2222/2\\ 0.1071395 22222/222222/\022\ -0.0956249 22222/2222222\/2\0 0.0919809 2222//222\2222/2\\ 0.0913076 222222222/22\20220 0.0829029 22222022/22222\220 -0.0779746 2222/22222222202\0 0.0757445 22222/2222222002\2 -0.0735592 222/2\222/2222\220 0.0646454 22220/2222222202\2 -0.0644192 222/2022222222022\ -0.0611935 22222/2222222022\0 -0.0590534 2222/22222222\/2\0 0.0575603 222220222/22\20222 0.0517210 22222/222222\0/22\ -0.0515816 22222022/2222\0222 0.0514813 RESULTS FOR STATE 1.8 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00316449 -0.00539287 1.04468981 Singles 0.10389440 -0.23368914 -0.50707399 Pairs 0.16860241 -0.73461121 -1.59400744 Total 1.27566131 -0.97369322 -1.05639162 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.62854816 Nuclear energy 212.85767471 Kinetic energy 294.94288777 One electron energy -820.27199712 Two electron energy 311.72938264 Virial quotient -1.00251592 Correlation energy -1.05639162 !RSPT2 STATE 1.8 Energy -295.684939775441 Properties without orbital relaxation: !RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.8|H|1.8> -295.439163475106 Correlation energy -1.03407061 !RSPT3 STATE 1.8 Energy -295.662618764902 ********************************************************************************************************************************** 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 * 1105.75 534.15 543.18 3.38 24.90 0.01 REAL TIME * 1121.04 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 -294.78931062 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.55D-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= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34649747 Zeroth-order valence energy: -15.89171159 Zeroth-order total energy: -151.38053436 First-order energy: -143.40877626 Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.78 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 1.07036428 -0.02110928 -294.81041990 -0.02110928 -0.92468804 0.70D-01 0.17D+00 3.89 2 1 1 1.23760938 -0.99648655 -295.78579717 -0.97537727 0.00113564 0.15D-03 0.15D-03 12.85 3 1 1 1.23727921 -0.99722136 -295.78653197 -0.00073480 -0.00068861 0.20D-05 0.33D-06 21.85 4 1 1 1.23734619 -0.99724676 -295.78655738 -0.00002541 0.00000451 0.16D-07 0.61D-08 30.85 5 1 1 1.23734718 -0.99724711 -295.78655773 -0.00000035 -0.00000470 0.25D-09 0.48D-10 39.81 6 1 1 1.23734755 -0.99724722 -295.78655784 -0.00000011 0.00000001 0.35D-11 0.79D-12 48.78 Energies without level shift correction: 6 1 1 1.23734755 -0.92604296 -295.71535357 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00423942 0.00183795 Space S -0.18591021 0.06980144 Space P -0.73589333 0.16570816 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.5% S 16.6% 14.7% P 0.3% 59.3% 0.5% Initialization: 2.6% Other: 2.6% Total CPU: 48.8 seconds ===================================== gnormi= 1.00183795 gnorms= 0.06980144 gnormp= 0.16570816 gnorm= 1.23734755 ecorri= -0.00423942 ecorrs= -0.18591021 ecorrp= -0.73589333 ecorr= -0.99724722 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9216464 22222/222\222/022\ 0.1934392 222220222022220222 -0.1715081 222222222222200220 -0.1410144 2222/0222\2222/22\ 0.1310192 2222/\2222222/\220 0.0856024 2222//2222222\\220 0.0815087 22222/222/222\022\ -0.0529593 2222/\222222220220 0.0516754 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 0.00183795 -0.00423942 0.98811639 Singles 0.06980144 -0.18591018 -0.40040998 Pairs 0.16570816 -0.73589331 -1.58495363 Total 1.23734755 -0.92604290 -0.99724722 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.78931062 Nuclear energy 212.85767471 Kinetic energy 295.03673914 One electron energy -820.52229456 Two electron energy 311.87806201 Virial quotient -1.00254144 Correlation energy -0.99724722 !RSPT2 STATE 1.1 Energy -295.786557839603 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> -295.607560246458 Correlation energy -1.01245915 !RSPT3 STATE 1.1 Energy -295.801769770971 ********************************************************************************************************************************** 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 * 1644.64 538.89 534.15 543.18 3.38 24.90 0.01 REAL TIME * 1665.45 SEC DISK USED * 3.19 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 8 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: 11 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.62854816 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.58D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358244 Number of internal configurations: 11048 Number of singly external configurations: 13303514 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15135352 Total number of uncontracted configurations: 2002837111 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D+00 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34649747 Zeroth-order valence energy: -15.48725680 Zeroth-order total energy: -150.97607957 First-order energy: -143.65246859 Diagonal Coupling coefficients finished. Storage:15286285 words, CPU-Time: 0.79 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 1.08792016 -0.02637605 -294.65492420 -0.02637605 -0.95107744 0.88D-01 0.17D+00 3.98 2 1 1 1.25512403 -1.02879436 -295.65734252 -1.00241832 0.00143187 0.23D-03 0.13D-03 12.94 3 1 1 1.25480249 -1.02959667 -295.65814483 -0.00080231 -0.00075545 0.26D-05 0.35D-06 21.88 4 1 1 1.25487434 -1.02962435 -295.65817251 -0.00002768 0.00000812 0.28D-07 0.54D-08 30.82 5 1 1 1.25487599 -1.02962491 -295.65817307 -0.00000056 -0.00000559 0.47D-09 0.49D-10 39.78 6 1 1 1.25487637 -1.02962503 -295.65817318 -0.00000011 0.00000008 0.89D-11 0.79D-12 48.70 Energies without level shift correction: 6 1 1 1.25487637 -0.95316212 -295.58171027 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00481766 0.00240515 Space S -0.21897287 0.08717265 Space P -0.72937158 0.16529856 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.6% S 16.6% 14.7% P 0.3% 59.3% 0.4% Initialization: 2.6% Other: 2.6% Total CPU: 48.7 seconds ===================================== gnormi= 1.00240515 gnorms= 0.08717265 gnormp= 0.16529856 gnorm= 1.25487637 ecorri= -0.00481766 ecorrs= -0.21897287 ecorrp= -0.72937158 ecorr= -1.02962503 Reference coefficients greater than 0.0500000 ============================================= 22222/2222222202\0 0.8769435 22222/222222\/022\ 0.2166788 22222/22\/2222022\ 0.1203401 22222/2222222/\2\0 0.1162979 22222/2220222202\2 -0.1129712 2222/02222222202\2 -0.1105947 222220222/2222/2\\ 0.1071395 22222/222222/\022\ -0.0956249 22222/2222222\/2\0 0.0919809 2222//222\2222/2\\ 0.0913076 222222222/22\20220 0.0829029 22222022/22222\220 -0.0779746 2222/22222222202\0 0.0757445 22222/2222222002\2 -0.0735592 222/2\222/2222\220 0.0646454 22220/2222222202\2 -0.0644192 222/2022222222022\ -0.0611935 22222/2222222022\0 -0.0590534 2222/22222222\/2\0 0.0575603 222220222/22\20222 0.0517210 22222/222222\0/22\ -0.0515816 22222022/2222\0222 0.0514813 RESULTS FOR STATE 1.8 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00240515 -0.00481766 1.01921667 Singles 0.08717265 -0.21897281 -0.47307780 Pairs 0.16529856 -0.72937157 -1.57576390 Total 1.25487637 -0.95316204 -1.02962503 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.62854816 Nuclear energy 212.85767471 Kinetic energy 294.92946003 One electron energy -820.30840463 Two electron energy 311.79255674 Virial quotient -1.00247080 Correlation energy -1.02962503 !RSPT2 STATE 1.8 Energy -295.658173183055 Properties without orbital relaxation: !RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.8|H|1.8> -295.452940988698 Correlation energy -1.03451106 !RSPT3 STATE 1.8 Energy -295.663059213902 ********************************************************************************************************************************** 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 * 2176.50 531.86 538.89 534.15 543.18 3.38 24.90 0.01 REAL TIME * 2202.83 SEC DISK USED * 3.19 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -295.663059213902 RS3 RS3 RS3 RS3 MULTI -295.66305921 -295.80176977 -295.66261876 -295.80143204 -294.62854816 ********************************************************************************************************************************** Molpro calculation terminated