Working directory : /state/partition1/1196084/molpro.fKn4pQdIKd/ Global scratch directory : /state/partition1/1196084/molpro.fKn4pQdIKd/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1196084/molpro.fKn4pQdIKd/ 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(6,6)/aug-cc-pVTZ 1Ag and triplet 1B2u calculation memory,2000,m file,2,tetra_sa2cas6_avtz_3b2u.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,6,0,4,0,5,0,3,0 wf,42,1,0 wf,42,3,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,3,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,3,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * tetrazine, CASPT3(6,6)/aug-cc-pVTZ 1Ag and triplet 1B2u calculation 64 bit serial version DATE: 23-Jan-22 TIME: 22:22:45 ********************************************************************************************************************************** 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_sa2cas6_avtz_3b2u.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) = -294.78629310 -294.61445331 _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: 7.45 SEC, REAL TIME: 8.99 SEC SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.74 SEC, REAL TIME: 3.39 SEC FILE SIZES: FILE 1: 1318.8 MBYTE, FILE 4: 2080.4 MBYTE, TOTAL: 3399.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 922.65 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 9 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 24.85 24.73 0.01 REAL TIME * 28.27 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: 18 ( 6 0 4 0 5 0 3 0 ) Number of active orbitals: 6 ( 0 2 0 1 0 2 0 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 52 (104 determinants, 400 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=3 Number of states: 1 Number of CSFs: 48 (56 determinants, 225 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: 1060 ( 0 closed/active, 896 closed/virtual, 0 active/active, 164 active/virtual ) Total number of variables: 1220 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 6 8 0 -294.70037321 -294.70037321 -0.00000000 0.00000029 0.00000000 0.00000000 0.30E-06 1.77 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.42E-11) Final energy: -294.70037321 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99923 2.1 2.00000 0.00000 1 1 s 1.00028 3.1 2.00000 0.00000 1 2 s 0.40776 3 2 s 0.77176 4.1 2.00000 0.00000 1 2 s 0.66789 3 2 s -0.30591 3 1 py -0.33114 3 1 pz 0.50926 7 1 s 0.36408 5.1 2.00000 0.00000 1 1 pz 0.55030 3 2 s 0.25244 3 1 py 0.55486 7 1 s 0.50637 7 3 s -0.28527 6.1 2.00000 0.00000 1 1 pz -0.35701 3 2 s 0.27938 3 1 pz 0.76420 7 1 s -0.54903 7 3 s 0.27290 1.2 1.00000 0.00000 1 1 px 0.45738 3 1 px 0.66543 2.2 1.00000 0.00000 1 1 px 0.86499 3 1 px -0.72505 1.3 2.00000 0.00000 3 1 s 0.99928 2.3 2.00000 0.00000 3 2 s 0.88907 3.3 2.00000 0.00000 1 1 py 0.58098 3 1 py -0.44509 3 1 pz 0.68295 4.3 2.00000 0.00000 3 1 py 0.73822 3 1 pz 0.53633 1.4 1.00000 0.00000 3 1 px 0.86950 1.5 2.00000 0.00000 3 1 s 0.99920 2.5 2.00000 0.00000 1 1 s 1.00070 3.5 2.00000 0.00000 1 2 s 0.70087 3 2 s 0.61126 4.5 2.00000 0.00000 1 2 s 0.27185 1 1 pz 0.65167 3 2 s -0.39444 7 1 s 0.78402 7 3 s -0.45076 5.5 2.00000 0.00000 1 2 s -0.39857 1 1 pz 0.29468 3 2 s 0.55762 3 4 s 0.32611 3 5 s 0.60408 3 1 py 0.70328 1.6 1.00000 0.00000 1 1 px 0.69004 3 1 px 0.57530 2.6 1.00000 0.00000 1 1 px -0.75351 3 1 px 1.08255 1.7 2.00000 0.00000 3 1 s 0.99835 2.7 2.00000 0.00000 1 1 py 0.51881 3 2 s 0.79735 3 1 pz 0.29844 3 3 pz -0.28306 3.7 2.00000 0.00000 1 1 py -0.48544 3 2 s 0.38732 3 5 s 0.35446 3 1 py 0.87145 1.8 1.00000 0.00000 3 1 px 1.03915 CI Coefficients of symmetry 1 ============================= 20 2 20 0 0.92504443 20 0 20 2 -0.17876028 22 2 00 0 -0.13383285 2b a b0 a 0.11338976 2a b a0 b 0.11338976 2b a a0 b -0.08065452 2a b b0 a -0.08065452 b0 a 2b a 0.07638264 a0 b 2a b 0.07638264 ba 2 ab 0 -0.06652030 ab 2 ba 0 -0.06652030 20 2 00 2 -0.06093102 a0 b 2b a -0.05498302 b0 a 2a b -0.05498302 Energy: -294.78629309 CI Coefficients of symmetry 3 ============================= 20 2 a0 a 0.85965935 2a a 20 0 0.34016110 aa 2 b0 a 0.13821083 a0 a 20 2 -0.13256805 2b a aa 0 -0.13125834 aa 2 a0 b -0.12627984 20 0 2a a 0.12090167 2a b aa 0 0.10017467 22 0 a0 a -0.06931687 a0 b aa 2 -0.06910172 2a a ab 0 0.06887830 02 2 a0 a -0.05631412 b0 a aa 2 0.05611333 20 0 a2 a -0.05558451 aa 2 0b a -0.05218783 Energy: -294.61445333 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -294.786293091576 Nuclear energy 212.85767471 Kinetic energy 294.27133098 One electron energy -820.90917984 Two electron energy 313.26521205 Virial ratio 2.00174996 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -294.614453326780 Nuclear energy 212.85767471 Kinetic energy 294.86580948 One electron energy -821.05175878 Two electron energy 313.57963075 Virial ratio 1.99914756 !MCSCF STATE 1.3 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 -15.63756 3 1 s 0.99923 2.1 2.00000 -11.33999 1 1 s 1.00028 3.1 2.00000 -1.43218 1 2 s 0.40776 3 2 s 0.77176 4.1 2.00000 -0.95487 1 2 s 0.66789 3 2 s -0.30591 3 1 py -0.33114 3 1 pz 0.50926 7 1 s 0.36408 5.1 2.00000 -0.74759 1 1 pz 0.55030 3 2 s 0.25244 3 1 py 0.55486 7 1 s 0.50637 7 3 s -0.28527 6.1 2.00000 -0.51983 1 1 pz -0.35701 3 2 s 0.27938 3 1 pz 0.76420 7 1 s -0.54903 7 3 s 0.27290 1.2 1.92710 -0.62093 1 1 px 0.43791 3 1 px 0.68149 2.2 0.16796 0.09858 1 1 px 0.87501 3 1 px -0.70998 1.3 2.00000 -15.63760 3 1 s 0.99928 2.3 2.00000 -1.32639 3 2 s 0.88907 3.3 2.00000 -0.78328 1 1 py 0.58098 3 1 py -0.44509 3 1 pz 0.68295 4.3 2.00000 -0.55302 3 1 py 0.73822 3 1 pz 0.53633 1.4 1.81213 -0.46908 3 1 px 0.86950 1.5 2.00000 -15.63674 3 1 s 0.99920 2.5 2.00000 -11.34001 1 1 s 1.00070 3.5 2.00000 -1.18477 1 2 s 0.70087 3 2 s 0.61126 4.5 2.00000 -0.70156 1 2 s 0.27185 1 1 pz 0.65167 3 2 s -0.39444 7 1 s 0.78402 7 3 s -0.45076 5.5 2.00000 -0.52375 1 2 s -0.39857 1 1 pz 0.29468 3 2 s 0.55762 3 4 s 0.32611 3 5 s 0.60408 3 1 py 0.70328 1.6 1.51675 -0.37616 1 1 px 0.69670 3 1 px 0.56567 2.6 0.06539 0.32327 1 1 px -0.74736 3 1 px 1.08761 1.7 2.00000 -15.63676 3 1 s 0.99835 2.7 2.00000 -1.02036 1 1 py 0.51881 3 2 s 0.79735 3 1 pz 0.29844 3 3 pz -0.28306 3.7 2.00000 -0.40845 1 1 py -0.48544 3 2 s 0.38732 3 5 s 0.35446 3 1 py 0.87145 1.8 0.51068 -0.01941 3 1 px 1.03915 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 ============================= 20 2 20 0 0.92566376 20 0 20 2 -0.17828938 22 2 00 0 -0.13383285 2b a b0 a 0.11371805 2a b a0 b 0.11371805 2b a a0 b -0.08077458 2a b b0 a -0.08077458 b0 a 2b a 0.07622276 a0 b 2a b 0.07622276 ba 2 ab 0 -0.06658093 ab 2 ba 0 -0.06658093 20 2 00 2 -0.06135873 a0 b 2b a -0.05496646 b0 a 2a b -0.05496646 Energy: -294.78629309 CI Coefficients of symmetry 3 ============================= 20 2 a0 a 0.85765584 2a a 20 0 0.34005293 aa 2 b0 a 0.13866863 2b a aa 0 -0.13199850 a0 a 20 2 -0.13171889 aa 2 a0 b -0.12652916 20 0 2a a 0.12056641 2a b aa 0 0.10085815 2a a ab 0 0.07209921 22 0 a0 a -0.06912939 a0 b aa 2 -0.06870786 ba 2 a0 a -0.06612341 20 0 a2 a -0.05627421 b0 a aa 2 0.05563149 02 2 a0 a -0.05421397 ab 2 a0 a 0.05398394 aa 2 0b a -0.05095895 Energy: -294.61445333 ********************************************************************************************************************************** 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 * 27.93 3.08 24.73 0.01 REAL TIME * 31.70 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: 42 conf 52 CSFs N elec internal: 8673 conf 17815 CSFs N-1 el internal: 11022 conf 37530 CSFs N-2 el internal: 4782 conf 22746 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 4 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: 12 ( 4 0 3 0 3 0 2 0 ) Number of active orbitals: 6 ( 0 2 0 1 0 2 0 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: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.78629309 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.62D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions: 37530 Number of internal configurations: 3896 Number of singly external configurations: 1074516 Number of doubly external configurations: 1820790 Total number of contracted configurations: 2899202 Total number of uncontracted configurations: 133147590 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.89D-02 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34704913 Zeroth-order valence energy: -23.28178064 Zeroth-order total energy: -158.77115507 First-order energy: -136.01513802 Diagonal Coupling coefficients finished. Storage: 3254572 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 464488 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 1.07453227 -0.02235968 -294.80865277 -0.02235968 -0.92922226 0.75D-01 0.17D+00 2.14 2 1 1 1.24434118 -1.00674135 -295.79303444 -0.98438167 0.00113347 0.73D-04 0.14D-03 2.98 3 1 1 1.24418361 -1.00731422 -295.79360731 -0.00057287 -0.00045929 0.85D-06 0.17D-06 3.81 4 1 1 1.24424128 -1.00733380 -295.79362689 -0.00001958 0.00000368 0.14D-08 0.29D-08 4.65 5 1 1 1.24424115 -1.00733378 -295.79362687 0.00000002 -0.00000176 0.26D-10 0.67D-11 5.49 Energies without level shift correction: 5 1 1 1.24424115 -0.93406143 -295.72035453 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00687832 0.00347325 Space S -0.18803408 0.07358681 Space P -0.73914903 0.16718109 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.9% S 13.8% 7.1% P 0.4% 35.0% 2.9% Initialization: 29.9% Other: 4.0% Total CPU: 5.5 seconds ===================================== gnormi= 1.00347325 gnorms= 0.07358681 gnormp= 0.16718109 gnorm= 1.24424115 ecorri= -0.00687832 ecorrs= -0.18803408 ecorrp= -0.73914903 ecorr= -1.00733378 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9256638 22222/222\222/022\ 0.1944928 222220222022220222 -0.1782893 222222222222200220 -0.1338327 2222/0222\2222/22\ 0.1311894 2222/\2222222/\220 0.0855739 2222//2222222\\220 0.0824246 222220222222200222 -0.0613582 22222/222/222\022\ -0.0570594 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 0.00347325 -0.00687830 0.99249800 Singles 0.07358681 -0.18803408 -0.40556879 Pairs 0.16718109 -0.73914903 -1.59426299 Total 1.24424115 -0.93406142 -1.00733378 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.78629309 Nuclear energy 212.85767471 Kinetic energy 294.97594601 One electron energy -820.49608190 Two electron energy 311.84478033 Virial quotient -1.00277203 Correlation energy -1.00733378 !RSPT2 STATE 1.1 Energy -295.793626872499 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> -295.601784603263 Correlation energy -1.01466825 !RSPT3 STATE 1.1 Energy -295.800961342821 ********************************************************************************************************************************** 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 * 73.22 45.29 3.08 24.73 0.01 REAL TIME * 77.94 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: 3 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 32 conf 48 CSFs N elec internal: 8407 conf 26691 CSFs N-1 el internal: 9906 conf 63162 CSFs N-2 el internal: 3833 conf 40673 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 4 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: 12 ( 4 0 3 0 3 0 2 0 ) Number of active orbitals: 6 ( 0 2 0 1 0 2 0 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.61445333 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.28D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 63162 Number of internal configurations: 5808 Number of singly external configurations: 1800346 Number of doubly external configurations: 1820790 Total number of contracted configurations: 3626944 Total number of uncontracted configurations: 238072885 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.89D-02 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34704913 Zeroth-order valence energy: -22.58474795 Zeroth-order total energy: -158.07412238 First-order energy: -136.54033095 Diagonal Coupling coefficients finished. Storage: 3329227 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 545488 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 1.08387561 -0.02516268 -294.63961601 -0.02516268 -0.94625005 0.84D-01 0.17D+00 0.84 2 1 1 1.25753535 -1.02436309 -295.63881642 -0.99920041 0.00160183 0.12D-03 0.17D-03 2.23 3 1 1 1.25663704 -1.02481612 -295.63926945 -0.00045303 -0.00050310 0.15D-05 0.36D-06 3.61 4 1 1 1.25673001 -1.02484749 -295.63930082 -0.00003137 0.00000991 0.51D-08 0.71D-08 4.98 5 1 1 1.25672894 -1.02484720 -295.63930053 0.00000029 -0.00000260 0.11D-09 0.24D-10 6.36 6 1 1 1.25672940 -1.02484733 -295.63930066 -0.00000013 0.00000007 0.51D-12 0.70D-12 7.74 Energies without level shift correction: 6 1 1 1.25672940 -0.94782851 -295.56228184 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00587243 0.00305396 Space S -0.19121090 0.08230508 Space P -0.75074519 0.17137037 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.5% S 16.9% 18.3% P 0.3% 49.7% 2.1% Initialization: 2.3% Other: 3.9% Total CPU: 7.7 seconds ===================================== gnormi= 1.00305396 gnorms= 0.08230508 gnormp= 0.17137037 gnorm= 1.25672940 ecorri= -0.00587243 ecorrs= -0.19121090 ecorrp= -0.75074519 ecorr= -1.02484733 Reference coefficients greater than 0.0500000 ============================================= 2222202222222/022/ 0.8576559 22222/222/22220220 0.3400528 22222/222\222//220 0.1646546 2222//2222222/022\ -0.1461033 2222/0222/22220222 -0.1317189 22222022202222/22/ 0.1205663 2222//2222222\022/ 0.1181783 2222/0222\222//222 -0.0879212 2222/\2222222/022/ 0.0849287 22222/222/222/\220 0.0832532 2222222220222/022/ -0.0691294 2222202220222/222/ -0.0562743 2222022222222/022/ -0.0542140 2222//22222220\22/ -0.0511744 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00305396 -0.00587242 1.01214809 Singles 0.08230508 -0.19121089 -0.41349669 Pairs 0.17137037 -0.75074517 -1.62349873 Total 1.25672940 -0.94782849 -1.02484733 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.61445333 Nuclear energy 212.85767471 Kinetic energy 295.38795035 One electron energy -820.46612858 Two electron energy 311.96915321 Virial quotient -1.00085092 Correlation energy -1.02484733 !RSPT2 STATE 1.3 Energy -295.639300657494 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.3|H|1.3> -295.425467524618 Correlation energy -1.01922537 !RSPT3 STATE 1.3 Energy -295.633678694658 ********************************************************************************************************************************** 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 * 143.10 69.88 45.29 3.08 24.73 0.01 REAL TIME * 148.86 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: 42 conf 52 CSFs N elec internal: 8673 conf 17815 CSFs N-1 el internal: 11022 conf 37530 CSFs N-2 el internal: 4782 conf 22746 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 4 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: 12 ( 4 0 3 0 3 0 2 0 ) Number of active orbitals: 6 ( 0 2 0 1 0 2 0 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: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.78629309 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.62D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions: 37530 Number of internal configurations: 3896 Number of singly external configurations: 1074516 Number of doubly external configurations: 1820790 Total number of contracted configurations: 2899202 Total number of uncontracted configurations: 133147590 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.89D-02 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34704913 Zeroth-order valence energy: -15.92227191 Zeroth-order total energy: -151.41164634 First-order energy: -143.37464675 Diagonal Coupling coefficients finished. Storage: 3254572 words, CPU-Time: 0.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 464488 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 1.06964642 -0.02089393 -294.80718702 -0.02089393 -0.92272151 0.70D-01 0.17D+00 0.68 2 1 1 1.23843290 -0.99841834 -295.78471143 -0.97752441 0.00107207 0.61D-04 0.13D-03 1.51 3 1 1 1.23828470 -0.99895083 -295.78524392 -0.00053249 -0.00042745 0.70D-06 0.15D-06 2.36 4 1 1 1.23833826 -0.99896892 -295.78526201 -0.00001809 0.00000326 0.12D-08 0.24D-08 3.20 5 1 1 1.23833807 -0.99896888 -295.78526197 0.00000004 -0.00000156 0.19D-10 0.56D-11 4.04 Energies without level shift correction: 5 1 1 1.23833807 -0.92746746 -295.71376055 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00663929 0.00319348 Space S -0.18306807 0.06881638 Space P -0.73776010 0.16632821 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.4% S 18.8% 10.1% P 0.5% 47.8% 3.5% Initialization: 4.5% Other: 5.4% Total CPU: 4.0 seconds ===================================== gnormi= 1.00319348 gnorms= 0.06881638 gnormp= 0.16632821 gnorm= 1.23833807 ecorri= -0.00663929 ecorrs= -0.18306807 ecorrp= -0.73776010 ecorr= -0.99896888 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9256638 22222/222\222/022\ 0.1944928 222220222022220222 -0.1782893 222222222222200220 -0.1338327 2222/0222\2222/22\ 0.1311894 2222/\2222222/\220 0.0855739 2222//2222222\\220 0.0824246 222220222222200222 -0.0613582 22222/222/222\022\ -0.0570594 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 0.00319348 -0.00663927 0.98466663 Singles 0.06881638 -0.18306807 -0.39436275 Pairs 0.16632821 -0.73776010 -1.58927276 Total 1.23833807 -0.92746744 -0.99896888 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.78629309 Nuclear energy 212.85767471 Kinetic energy 294.96317927 One electron energy -820.49460020 Two electron energy 311.85166353 Virial quotient -1.00278707 Correlation energy -0.99896888 !RSPT2 STATE 1.1 Energy -295.785261972132 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> -295.605946613177 Correlation energy -1.01500830 !RSPT3 STATE 1.1 Energy -295.801301389135 ********************************************************************************************************************************** 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 * 186.99 43.89 69.88 45.29 3.08 24.73 0.01 REAL TIME * 193.54 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) 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: 3 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 32 conf 48 CSFs N elec internal: 8407 conf 26691 CSFs N-1 el internal: 9906 conf 63162 CSFs N-2 el internal: 3833 conf 40673 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 4 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: 12 ( 4 0 3 0 3 0 2 0 ) Number of active orbitals: 6 ( 0 2 0 1 0 2 0 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.61445333 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.28D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 63162 Number of internal configurations: 5808 Number of singly external configurations: 1800346 Number of doubly external configurations: 1820790 Total number of contracted configurations: 3626944 Total number of uncontracted configurations: 238072885 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.89D-02 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34704913 Zeroth-order valence energy: -15.47661553 Zeroth-order total energy: -150.96598996 First-order energy: -143.64846337 Diagonal Coupling coefficients finished. Storage: 3329227 words, CPU-Time: 0.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 545488 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 1.07053594 -0.02116078 -294.63561411 -0.02116078 -0.92958311 0.71D-01 0.17D+00 0.85 2 1 1 1.24162942 -1.00305305 -295.61750637 -0.98189226 0.00141471 0.87D-04 0.13D-03 2.23 3 1 1 1.24075286 -1.00340294 -295.61785627 -0.00034990 -0.00042255 0.91D-06 0.24D-06 3.62 4 1 1 1.24083210 -1.00342925 -295.61788258 -0.00002631 0.00000723 0.23D-08 0.38D-08 5.02 5 1 1 1.24083109 -1.00342897 -295.61788229 0.00000028 -0.00000187 0.40D-10 0.11D-10 6.41 6 1 1 1.24083142 -1.00342906 -295.61788239 -0.00000009 0.00000004 0.14D-12 0.22D-12 7.78 Energies without level shift correction: 6 1 1 1.24083142 -0.93117963 -295.54563296 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00548763 0.00262239 Space S -0.17915073 0.06936585 Space P -0.74654127 0.16884318 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.4% S 16.6% 18.5% P 0.3% 49.6% 2.6% Initialization: 2.4% Other: 3.6% Total CPU: 7.8 seconds ===================================== gnormi= 1.00262239 gnorms= 0.06936585 gnormp= 0.16884318 gnorm= 1.24083142 ecorri= -0.00548763 ecorrs= -0.17915073 ecorrp= -0.74654127 ecorr= -1.00342906 Reference coefficients greater than 0.0500000 ============================================= 2222202222222/022/ 0.8576559 22222/222/22220220 0.3400528 22222/222\222//220 0.1646546 2222//2222222/022\ -0.1461033 2222/0222/22220222 -0.1317189 22222022202222/22/ 0.1205663 2222//2222222\022/ 0.1181783 2222/0222\222//222 -0.0879212 2222/\2222222/022/ 0.0849287 22222/222/222/\220 0.0832532 2222222220222/022/ -0.0691294 2222202220222/222/ -0.0562743 2222022222222/022/ -0.0542140 2222//22222220\22/ -0.0511744 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00262239 -0.00548763 0.99160222 Singles 0.06936585 -0.17915073 -0.38610177 Pairs 0.16884318 -0.74654126 -1.60892952 Total 1.24083142 -0.93117962 -1.00342906 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.61445333 Nuclear energy 212.85767471 Kinetic energy 295.40361370 One electron energy -820.51539650 Two electron energy 312.03983941 Virial quotient -1.00072534 Correlation energy -1.00342906 !RSPT2 STATE 1.3 Energy -295.617882388541 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.3|H|1.3> -295.434851233479 Correlation energy -1.01797549 !RSPT3 STATE 1.3 Energy -295.632428817963 ********************************************************************************************************************************** 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 * 256.81 69.82 43.89 69.88 45.29 3.08 24.73 0.01 REAL TIME * 264.47 SEC DISK USED * 3.19 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -295.632428817963 RS3 RS3 RS3 RS3 MULTI -295.63242882 -295.80130139 -295.63367869 -295.80096134 -294.61445333 ********************************************************************************************************************************** Molpro calculation terminated