Working directory : /state/partition1/1196025/molpro.wgQitf5UEC/ Global scratch directory : /state/partition1/1196025/molpro.wgQitf5UEC/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1196025/molpro.wgQitf5UEC/ 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,1B1g calculation memory,2000,m file,2,tetra_sa2cas10_avtz_b1g.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,42,4,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,4,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,4,0} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.10 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,1B1g calculation 64 bit serial version DATE: 22-Jan-22 TIME: 21:55:04 ********************************************************************************************************************************** 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_b1g.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) = -294.79077758 -294.59212243 _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 * 0.45 SEC DISK USED * 31.07 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 2.382081636 2 C 6.00 0.000000000 0.000000000 -2.382081636 3 N 7.00 0.000000000 2.256732443 1.249732611 4 N 7.00 0.000000000 -2.256732443 1.249732611 5 N 7.00 0.000000000 2.256732443 -1.249732611 6 N 7.00 0.000000000 -2.256732443 -1.249732611 7 H 1.00 0.000000000 0.000000000 4.418509009 8 H 1.00 0.000000000 0.000000000 -4.418509009 Bond lengths in Bohr (Angstrom) 1-3 2.524887252 1-4 2.524887252 1-7 2.036427373 2-5 2.524887252 2-6 2.524887252 ( 1.336112794) ( 1.336112794) ( 1.077630958) ( 1.336112794) ( 1.336112794) 2-8 2.036427373 3-5 2.499465223 4-6 2.499465223 ( 1.077630958) ( 1.322660035) ( 1.322660035) Bond angles 1-3-5 116.64588899 1-4-6 116.64588899 2-5-3 116.64588899 2-6-4 116.64588899 3-1-4 126.70822202 3-1-7 116.64588899 4-1-7 116.64588899 5-2-6 126.70822202 5-2-8 116.64588899 6-2-8 116.64588899 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 456 NUMBER OF SYMMETRY AOS: 398 NUMBER OF CONTRACTIONS: 322 ( 60Ag + 32B3u + 46B2u + 23B1g + 60B1u + 32B2g + 46B3g + 23Au ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 0B3u + 1B2u + 0B1g + 2B1u + 0B2g + 1B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 26 ( 6Ag + 2B3u + 4B2u + 1B1g + 6B1u + 2B2g + 4B3g + 1Au ) NUCLEAR REPULSION ENERGY 212.85767471 Eigenvalues of metric 1 0.534E-04 0.126E-03 0.489E-03 0.757E-03 0.108E-02 0.138E-02 0.200E-02 0.250E-02 2 0.295E-02 0.656E-02 0.110E-01 0.170E-01 0.293E-01 0.367E-01 0.495E-01 0.740E-01 3 0.232E-03 0.731E-03 0.117E-02 0.220E-02 0.243E-02 0.300E-02 0.383E-02 0.775E-02 4 0.450E-02 0.204E-01 0.418E-01 0.563E-01 0.108E+00 0.147E+00 0.171E+00 0.251E+00 5 0.153E-04 0.204E-04 0.317E-04 0.414E-04 0.105E-03 0.405E-03 0.645E-03 0.915E-03 6 0.803E-03 0.222E-02 0.351E-02 0.527E-02 0.785E-02 0.141E-01 0.205E-01 0.232E-01 7 0.202E-04 0.252E-04 0.149E-03 0.351E-03 0.428E-03 0.114E-02 0.184E-02 0.250E-02 8 0.181E-02 0.238E-02 0.107E-01 0.144E-01 0.255E-01 0.404E-01 0.539E-01 0.851E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 1286.341 MB (compressed) written to integral file ( 64.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 172927595. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 31999362 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 248995728. AND WROTE 171947226. INTEGRALS IN 496 RECORDS. CPU TIME: 7.51 SEC, REAL TIME: 9.07 SEC SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.81 SEC, REAL TIME: 3.42 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 * 24.99 24.86 0.01 REAL TIME * 28.67 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=4 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 49 0 -294.69145001 -294.69145001 -0.00000000 0.00003061 0.00000001 0.00000003 0.86E-08 2.08 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.74E-08) Final energy: -294.69145001 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99925 2.1 2.00000 0.00000 1 1 s 1.00039 3.1 2.00000 0.00000 1 2 s 0.41528 3 2 s 0.74279 4.1 2.00000 0.00000 1 2 s 0.64493 3 1 pz 0.60141 7 1 s 0.37374 5.1 2.00000 0.00000 1 1 pz 0.64223 3 1 py 0.32558 3 1 pz -0.42180 7 1 s 0.71260 7 3 s -0.37798 6.1 1.00000 0.00000 3 2 s 0.47281 3 1 py 0.55213 3 1 pz 0.55122 1.2 1.00000 0.00000 1 1 px 0.45527 3 1 px 0.67855 2.2 1.00000 0.00000 1 1 px 0.89682 3 1 px -0.72347 1.3 2.00000 0.00000 3 1 s 0.99928 2.3 2.00000 0.00000 1 1 py 0.26504 3 2 s 0.85423 3 1 pz -0.29665 3.3 2.00000 0.00000 1 1 py 0.56078 3 1 py -0.37271 3 1 pz 0.73605 4.3 1.00000 0.00000 3 2 s 0.32153 3 1 py 0.75746 3 1 pz 0.43083 1.4 1.00000 0.00000 3 1 px 0.87648 1.5 2.00000 0.00000 3 1 s 0.99920 2.5 2.00000 0.00000 1 1 s 1.00081 3.5 2.00000 0.00000 1 2 s 0.68808 3 2 s 0.62410 4.5 2.00000 0.00000 1 2 s 0.26772 1 1 pz 0.65150 3 2 s -0.38715 7 1 s 0.78501 7 3 s -0.44792 5.5 1.00000 0.00000 1 2 s -0.40438 1 1 pz 0.28054 3 2 s 0.55110 3 4 s 0.32161 3 5 s 0.56665 3 1 py 0.72211 1.6 1.00000 0.00000 1 1 px 0.68555 3 1 px 0.58043 2.6 1.00000 0.00000 1 1 px -0.76594 3 1 px 1.07023 1.7 2.00000 0.00000 3 1 s 0.99838 2.7 2.00000 0.00000 1 1 py 0.56717 3 2 s 0.74843 3 1 pz 0.28301 3 1 py -0.29691 3 3 pz -0.28070 3.7 1.00000 0.00000 1 1 py -0.41662 3 2 s 0.47955 3 5 s 0.34451 3 1 py 0.84548 1.8 1.00000 0.00000 3 1 px 1.04419 CI Coefficients of symmetry 1 ============================= 2 20 2 2 2 20 2 0 0.92304189 2 20 2 0 2 20 2 2 -0.17701616 2 22 2 2 2 00 2 0 -0.13195835 2 2a 2 b 2 a0 2 b 0.11210459 2 2b 2 a 2 b0 2 a 0.11210459 2 2a 2 b 2 b0 2 a -0.08023475 2 2b 2 a 2 a0 2 b -0.08023475 2 b0 2 a 2 2b 2 a 0.07572843 2 a0 2 b 2 2a 2 b 0.07572843 2 ba 2 2 2 ab 2 0 -0.06608148 2 ab 2 2 2 ba 2 0 -0.06608148 2 20 2 2 2 00 2 2 -0.05605602 2 a0 2 b 2 2b 2 a -0.05419789 2 b0 2 a 2 2a 2 b -0.05419789 Energy: -294.79077758 CI Coefficients of symmetry 4 ============================= 2 20 2 2 a 20 2 b 0.58748442 2 20 2 2 b 20 2 a -0.58748442 2 2a 2 b 2 20 a b -0.15663495 2 2b 2 a 2 20 b a -0.15663495 a 20 2 b 2 20 2 2 -0.15269416 b 20 2 a 2 20 2 2 0.15269416 2 20 2 2 2 b0 a 2 0.13378997 2 20 2 2 2 a0 b 2 -0.13378997 2 2b 2 b 2 20 a a 0.07840761 2 2a 2 a 2 20 b b 0.07840761 2 2b 2 a 2 20 a b 0.07822734 2 2a 2 b 2 20 b a 0.07822734 2 20 2 2 2 2b a 0 -0.07822704 2 20 2 2 2 2a b 0 0.07822704 2 20 a b 2 2a 2 b -0.07802838 2 20 b a 2 2b 2 a -0.07802838 2 2b a 2 2 20 2 0 0.07351965 2 2a b 2 2 20 2 0 -0.07351965 2 22 2 2 a 00 2 b -0.06964277 2 22 2 2 b 00 2 a 0.06964277 2 bb 2 2 a 20 2 a 0.05726444 2 aa 2 2 b 20 2 b 0.05726444 2 20 2 2 a bb 2 a -0.05296829 2 20 2 2 b aa 2 b -0.05296829 Energy: -294.59212243 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -294.790777583792 Nuclear energy 212.85767471 Kinetic energy 294.30286747 One electron energy -820.83064250 Two electron energy 313.18219021 Virial ratio 2.00165785 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -294.592122427421 Nuclear energy 212.85767471 Kinetic energy 294.40399110 One electron energy -821.17070632 Two electron energy 313.72090919 Virial ratio 2.00063902 !MCSCF STATE 1.4 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 -15.64266 3 1 s 0.99925 2.1 2.00000 -11.33200 1 1 s 1.00039 3.1 2.00000 -1.42516 1 2 s 0.41528 3 2 s 0.74279 4.1 2.00000 -0.94088 1 2 s 0.64493 3 1 pz 0.60141 7 1 s 0.37374 5.1 2.00000 -0.65924 1 1 pz 0.64223 3 1 py 0.32558 3 1 pz -0.42180 7 1 s 0.71260 7 3 s -0.37798 6.1 1.96788 -0.60316 3 2 s 0.47281 3 1 py 0.55213 3 1 pz 0.55122 1.2 1.94798 -0.63513 1 1 px 0.43939 3 1 px 0.69120 2.2 0.15115 0.10258 1 1 px 0.90470 3 1 px -0.71139 1.3 2.00000 -15.64270 3 1 s 0.99928 2.3 2.00000 -1.31096 1 1 py 0.26504 3 2 s 0.85423 3 1 pz -0.29665 3.3 2.00000 -0.78003 1 1 py 0.56078 3 1 py -0.37271 3 1 pz 0.73605 4.3 1.97962 -0.56100 3 2 s 0.32153 3 1 py 0.75746 3 1 pz 0.43083 1.4 1.83913 -0.48173 3 1 px 0.87648 1.5 2.00000 -15.64184 3 1 s 0.99920 2.5 2.00000 -11.33203 1 1 s 1.00081 3.5 2.00000 -1.17907 1 2 s 0.68808 3 2 s 0.62410 4.5 2.00000 -0.69182 1 2 s 0.26772 1 1 pz 0.65150 3 2 s -0.38715 7 1 s 0.78501 7 3 s -0.44792 5.5 1.62184 -0.46811 1 2 s -0.40438 1 1 pz 0.28054 3 2 s 0.55110 3 4 s 0.32161 3 5 s 0.56665 3 1 py 0.72211 1.6 1.88463 -0.42867 1 1 px 0.68505 3 1 px 0.58114 2.6 0.07971 0.31036 1 1 px -0.76640 3 1 px 1.06985 1.7 2.00000 -15.64186 3 1 s 0.99838 2.7 2.00000 -1.00744 1 1 py 0.56717 3 2 s 0.74843 3 1 pz 0.28301 3 1 py -0.29691 3 3 pz -0.28070 3.7 1.92039 -0.39148 1 1 py -0.41662 3 2 s 0.47955 3 5 s 0.34451 3 1 py 0.84548 1.8 0.60766 -0.04800 3 1 px 1.04419 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 0.92285479 2 20 2 0 2 20 2 2 -0.17663750 2 22 2 2 2 00 2 0 -0.13195834 2 2a 2 b 2 a0 2 b 0.11223689 2 2b 2 a 2 b0 2 a 0.11223689 2 2a 2 b 2 b0 2 a -0.08027145 2 2b 2 a 2 a0 2 b -0.08027145 2 b0 2 a 2 2b 2 a 0.07562324 2 a0 2 b 2 2a 2 b 0.07562324 2 ba 2 2 2 ab 2 0 -0.06576629 2 ab 2 2 2 ba 2 0 -0.06576629 2 20 2 2 2 00 2 2 -0.05633807 2 a0 2 b 2 2b 2 a -0.05417236 2 b0 2 a 2 2a 2 b -0.05417236 Energy: -294.79077758 CI Coefficients of symmetry 4 ============================= 2 20 2 2 a 20 2 b 0.58684606 2 20 2 2 b 20 2 a -0.58684606 2 2a 2 b 2 20 a b -0.15716896 2 2b 2 a 2 20 b a -0.15716896 a 20 2 b 2 20 2 2 -0.15226256 b 20 2 a 2 20 2 2 0.15226256 2 20 2 2 2 b0 a 2 0.13377322 2 20 2 2 2 a0 b 2 -0.13377322 2 20 2 2 2 2b a 0 -0.07893777 2 20 2 2 2 2a b 0 0.07893777 2 2b 2 b 2 20 a a 0.07871906 2 2a 2 a 2 20 b b 0.07871906 2 2b 2 a 2 20 a b 0.07844989 2 2a 2 b 2 20 b a 0.07844989 2 20 a b 2 2a 2 b -0.07802862 2 20 b a 2 2b 2 a -0.07802862 2 2b a 2 2 20 2 0 0.07355843 2 2a b 2 2 20 2 0 -0.07355843 2 22 2 2 a 00 2 b -0.06964277 2 22 2 2 b 00 2 a 0.06964277 2 bb 2 2 a 20 2 a 0.05726779 2 aa 2 2 b 20 2 b 0.05726779 2 20 2 2 a bb 2 a -0.05282805 2 20 2 2 b aa 2 b -0.05282805 2 ba 2 2 a 20 2 b -0.05252568 2 ab 2 2 b 20 2 a -0.05252568 Energy: -294.59212243 ********************************************************************************************************************************** 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 * 28.45 3.45 24.86 0.01 REAL TIME * 32.54 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 -294.79077758 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.60D-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= 0.11D+00 FXMAX= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34630755 Zeroth-order valence energy: -23.33008340 Zeroth-order total energy: -158.81871624 First-order energy: -135.97206134 Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.69 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 1.07421443 -0.02226433 -294.81304191 -0.02226433 -0.92825585 0.74D-01 0.17D+00 4.97 2 1 1 1.24260016 -1.00371696 -295.79449455 -0.98145263 0.00029018 0.14D-03 0.14D-03 13.77 3 1 1 1.24292047 -1.00457482 -295.79535240 -0.00085786 -0.00066271 0.18D-05 0.29D-06 22.66 4 1 1 1.24296417 -1.00459250 -295.79537009 -0.00001768 -0.00000085 0.14D-07 0.50D-08 31.57 5 1 1 1.24296537 -1.00459290 -295.79537049 -0.00000040 -0.00000414 0.19D-09 0.35D-10 40.46 6 1 1 1.24296561 -1.00459297 -295.79537056 -0.00000007 -0.00000001 0.27D-11 0.56D-12 49.36 Energies without level shift correction: 6 1 1 1.24296561 -0.93170329 -295.72248087 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00406550 0.00183187 Space S -0.19041348 0.07443215 Space P -0.73722431 0.16670159 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.9% S 16.1% 14.3% P 0.3% 58.1% 0.5% Initialization: 5.3% Other: 2.5% Total CPU: 49.4 seconds ===================================== gnormi= 1.00183187 gnorms= 0.07443215 gnormp= 0.16670159 gnorm= 1.24296561 ecorri= -0.00406550 ecorrs= -0.19041348 ecorrp= -0.73722431 ecorr= -1.00459297 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9228547 22222/222\222/022\ 0.1925088 222220222022220222 -0.1766372 222222222222200220 -0.1319586 2222/0222\2222/22\ 0.1297960 2222/\2222222/\220 0.0840601 2222//2222222\\220 0.0822236 222220222222200222 -0.0563371 22222/222/222\022\ -0.0553652 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 0.00183187 -0.00406550 0.99582581 Singles 0.07443215 -0.19041345 -0.41062005 Pairs 0.16670159 -0.73722429 -1.58979873 Total 1.24296561 -0.93170324 -1.00459297 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.79077758 Nuclear energy 212.85767471 Kinetic energy 294.98359421 One electron energy -820.47487928 Two electron energy 311.82183401 Virial quotient -1.00275194 Correlation energy -1.00459297 !RSPT2 STATE 1.1 Energy -295.795370557546 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> -295.604382090757 Correlation energy -1.01128241 !RSPT3 STATE 1.1 Energy -295.802059992387 ********************************************************************************************************************************** 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 * 579.34 550.89 3.45 24.86 0.01 REAL TIME * 589.13 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: 4 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.59212243 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.37D-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= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34630755 Zeroth-order valence energy: -22.22110920 Zeroth-order total energy: -157.70974205 First-order energy: -136.88238038 Diagonal Coupling coefficients finished. Storage:15286285 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 1.09680014 -0.02904004 -294.62116247 -0.02904004 -0.96357644 0.97D-01 0.17D+00 3.72 2 1 1 1.26926697 -1.04317654 -295.63529897 -1.01413650 0.00212525 0.34D-03 0.15D-03 12.62 3 1 1 1.26860254 -1.04400444 -295.63612687 -0.00082790 -0.00085883 0.55D-05 0.44D-06 21.53 4 1 1 1.26867566 -1.04403512 -295.63615755 -0.00003068 0.00002028 0.10D-06 0.83D-08 30.47 5 1 1 1.26868189 -1.04403713 -295.63615956 -0.00000201 -0.00000808 0.35D-08 0.82D-10 39.41 6 1 1 1.26868215 -1.04403721 -295.63615963 -0.00000008 0.00000036 0.12D-09 0.21D-11 48.34 Energies without level shift correction: 6 1 1 1.26868215 -0.96343256 -295.55555499 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00454719 0.00278624 Space S -0.21380463 0.09528760 Space P -0.74508074 0.17060831 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.4% S 16.4% 14.7% P 0.3% 59.8% 0.5% Initialization: 2.3% Other: 2.6% Total CPU: 48.3 seconds ===================================== gnormi= 1.00278624 gnorms= 0.09528760 gnormp= 0.17060831 gnorm= 1.26868215 ecorri= -0.00454719 ecorrs= -0.21380463 ecorrp= -0.74508074 ecorr= -1.04403721 Reference coefficients greater than 0.0500000 ============================================= 222220222222/2022\ 0.8299252 22222/222\222202/\ -0.2356187 222/20222\22220222 -0.2153316 2222202222222/02\2 -0.1891865 22222/222/222202\\ 0.1363465 22222022/\2222/22\ -0.1133219 22222022222222/2\0 0.1116329 22222/22\222220220 -0.1040275 2222//222222\2022\ 0.0991911 222222222222/0022\ -0.0984894 22222/222\222//2\\ 0.0845987 22222022//2222\22\ 0.0740209 222220222222/\/22\ 0.0716916 2222222222222/02\0 -0.0667304 222/2\2222222/022\ -0.0667107 2222//222222/\\22\ 0.0613349 2222/\222222//\22\ 0.0603429 222220222222//\22\ 0.0588274 2222/0222\22/2\222 -0.0572225 222/\022222222/22\ -0.0555331 22222/222\22/2\220 0.0544125 22222/222\22/\0222 -0.0507218 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 0.00278624 -0.00454719 1.03418180 Singles 0.09528760 -0.21380451 -0.46338465 Pairs 0.17060831 -0.74508072 -1.61483436 Total 1.26868215 -0.96343242 -1.04403721 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.59212243 Nuclear energy 212.85767471 Kinetic energy 294.97790592 One electron energy -820.53724702 Two electron energy 312.04341268 Virial quotient -1.00223154 Correlation energy -1.04403721 !RSPT2 STATE 1.4 Energy -295.636159632627 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.4|H|1.4> -295.401054255701 Correlation energy -1.02627733 !RSPT3 STATE 1.4 Energy -295.618399756902 ********************************************************************************************************************************** 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 * 1112.75 533.41 550.89 3.45 24.86 0.01 REAL TIME * 1128.04 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 -294.79077758 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.60D-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= 0.11D+00 FXMAX= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34630755 Zeroth-order valence energy: -15.97555035 Zeroth-order total energy: -151.46418320 First-order energy: -143.32659439 Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.76 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 1.06938087 -0.02081426 -294.81159185 -0.02081426 -0.92162413 0.69D-01 0.17D+00 3.74 2 1 1 1.23666380 -0.99526935 -295.78604694 -0.97445509 0.00030950 0.12D-03 0.13D-03 12.70 3 1 1 1.23695505 -0.99605970 -295.78683729 -0.00079035 -0.00060889 0.14D-05 0.25D-06 21.66 4 1 1 1.23699591 -0.99607587 -295.78685346 -0.00001617 -0.00000069 0.95D-08 0.39D-08 30.62 5 1 1 1.23699668 -0.99607614 -295.78685372 -0.00000026 -0.00000353 0.12D-09 0.26D-10 39.55 6 1 1 1.23699688 -0.99607620 -295.78685378 -0.00000006 -0.00000001 0.14D-11 0.37D-12 48.52 Energies without level shift correction: 6 1 1 1.23699688 -0.92497713 -295.71575472 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00394119 0.00170626 Space S -0.18531777 0.06953620 Space P -0.73571818 0.16575443 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.3% S 16.5% 14.8% P 0.3% 59.6% 0.5% Initialization: 2.5% Other: 2.6% Total CPU: 48.5 seconds ===================================== gnormi= 1.00170626 gnorms= 0.06953620 gnormp= 0.16575443 gnorm= 1.23699688 ecorri= -0.00394119 ecorrs= -0.18531777 ecorrp= -0.73571818 ecorr= -0.99607620 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9228547 22222/222\222/022\ 0.1925088 222220222022220222 -0.1766372 222222222222200220 -0.1319586 2222/0222\2222/22\ 0.1297960 2222/\2222222/\220 0.0840601 2222//2222222\\220 0.0822236 222220222222200222 -0.0563371 22222/222/222\022\ -0.0553652 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 0.00170626 -0.00394119 0.98758790 Singles 0.06953620 -0.18531775 -0.39912469 Pairs 0.16575443 -0.73571816 -1.58453940 Total 1.23699688 -0.92497709 -0.99607620 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.79077758 Nuclear energy 212.85767471 Kinetic energy 294.97229884 One electron energy -820.46333186 Two electron energy 311.81880338 Virial quotient -1.00276146 Correlation energy -0.99607620 !RSPT2 STATE 1.1 Energy -295.786853780254 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> -295.608600473376 Correlation energy -1.01164435 !RSPT3 STATE 1.1 Energy -295.802421936217 ********************************************************************************************************************************** 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 * 1647.13 534.38 533.41 550.89 3.45 24.86 0.01 REAL TIME * 1668.05 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: 4 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.59212243 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.37D-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= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34630755 Zeroth-order valence energy: -15.17663017 Zeroth-order total energy: -150.66526301 First-order energy: -143.92685941 Diagonal Coupling coefficients finished. Storage:15286285 words, CPU-Time: 0.85 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 1.07984068 -0.02395220 -294.61607463 -0.02395220 -0.94312416 0.80D-01 0.17D+00 4.17 2 1 1 1.24894253 -1.01670249 -295.60882492 -0.99275029 0.00180325 0.21D-03 0.12D-03 13.11 3 1 1 1.24807762 -1.01726883 -295.60939126 -0.00056634 -0.00068088 0.24D-05 0.31D-06 22.03 4 1 1 1.24814558 -1.01729462 -295.60941705 -0.00002579 0.00001242 0.26D-07 0.47D-08 30.99 5 1 1 1.24814707 -1.01729513 -295.60941756 -0.00000051 -0.00000483 0.49D-09 0.36D-10 39.92 6 1 1 1.24814740 -1.01729523 -295.60941765 -0.00000010 0.00000014 0.10D-10 0.60D-12 48.89 Energies without level shift correction: 6 1 1 1.24814740 -0.94285101 -295.53497343 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00402443 0.00205727 Space S -0.19921921 0.07872915 Space P -0.73960736 0.16736099 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.9% S 16.4% 14.6% P 0.3% 59.1% 0.5% Initialization: 2.7% Other: 2.6% Total CPU: 48.9 seconds ===================================== gnormi= 1.00205727 gnorms= 0.07872915 gnormp= 0.16736099 gnorm= 1.24814740 ecorri= -0.00402443 ecorrs= -0.19921921 ecorrp= -0.73960736 ecorr= -1.01729523 Reference coefficients greater than 0.0500000 ============================================= 222220222222/2022\ 0.8299252 22222/222\222202/\ -0.2356187 222/20222\22220222 -0.2153316 2222202222222/02\2 -0.1891865 22222/222/222202\\ 0.1363465 22222022/\2222/22\ -0.1133219 22222022222222/2\0 0.1116329 22222/22\222220220 -0.1040275 2222//222222\2022\ 0.0991911 222222222222/0022\ -0.0984894 22222/222\222//2\\ 0.0845987 22222022//2222\22\ 0.0740209 222220222222/\/22\ 0.0716916 2222222222222/02\0 -0.0667304 222/2\2222222/022\ -0.0667107 2222//222222/\\22\ 0.0613349 2222/\222222//\22\ 0.0603429 222220222222//\22\ 0.0588274 2222/0222\22/2\222 -0.0572225 222/\022222222/22\ -0.0555331 22222/222\22/2\220 0.0544125 22222/222\22/\0222 -0.0507218 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 0.00205727 -0.00402443 1.00861079 Singles 0.07872915 -0.19921917 -0.42989769 Pairs 0.16736099 -0.73960735 -1.59600833 Total 1.24814740 -0.94285095 -1.01729523 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.59212243 Nuclear energy 212.85767471 Kinetic energy 294.98507807 One electron energy -820.59083725 Two electron energy 312.12374489 Virial quotient -1.00211651 Correlation energy -1.01729523 !RSPT2 STATE 1.4 Energy -295.609417653231 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.4|H|1.4> -295.414021248454 Correlation energy -1.02585086 !RSPT3 STATE 1.4 Energy -295.617973283258 ********************************************************************************************************************************** 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 * 2169.64 522.50 534.38 533.41 550.89 3.45 24.86 0.01 REAL TIME * 2196.14 SEC DISK USED * 3.19 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -295.617973283258 RS3 RS3 RS3 RS3 MULTI -295.61797328 -295.80242194 -295.61839976 -295.80205999 -294.59212243 ********************************************************************************************************************************** Molpro calculation terminated