Working directory : /state/partition1/1195009/molpro.GCL7FqjO9M/ Global scratch directory : /state/partition1/1195009/molpro.GCL7FqjO9M/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195009/molpro.GCL7FqjO9M/ id : irsamc Nodes nprocs compute-14-4.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 ***,furan, CASPT3(6,6)/aug-cc-pVTZ 1A1,1B1 calculation including 3py memory,2000,m file,2,furan_sa2cas6_avtz_b1.wfu GEOMTYP=xyz BOHR GEOMETRY={ 9 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 2.06365826 -0.60051250 C 0.00000000 -2.06365826 -0.60051250 C 0.00000000 1.35348578 1.86336416 C 0.00000000 -1.35348578 1.86336416 O 0.00000000 0.00000000 -2.13945332 H 0.00000000 3.86337287 -1.53765695 H 0.00000000 -3.86337287 -1.53765695 H 0.00000000 2.59168789 3.47168051 H 0.00000000 -2.59168789 3.47168051} BASIS=AVTZ INT {MULTI occ,9,3,7,2 closed,9,0,6,0 wf,36,1,0 wf,36,2,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,36,1,0} {RS3,shift=0.3 wf,36,2,0} {RS3,shift=0.3,ipea=0.25 wf,36,1,0} {RS3,shift=0.3,ipea=0.25 wf,36,2,0} 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 * furan, CASPT3(6,6)/aug-cc-pVTZ 1A1,1B1 calculation including 3py 64 bit serial version DATE: 11-Jan-22 TIME: 22:38:09 ********************************************************************************************************************************** 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 furan_sa2cas6_avtz_b1.wfu assigned. Implementation=df Size= 15.07 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _EV = 0.03674932 _ENULL = 0.00000000 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _AMU2AU = 1822.88839000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _JOULE = 0.00000000 _HERTZ = 0.00000000 _HZ = 0.00000000 _PLANCK = 0.00000000 _TOA = 0.52917721 _TOANG = 0.52917721 _TOCM = 0.21947463D+06 CM-1 _TODEBYE = 2.54158000 _TOE = 0.00000000 _TOEV = 27.21138505 _TOHERTZ = 0.65796839D+16 HZ _TOHZ = 0.65796839D+16 HZ _TOK = 0.31577504D+06 K _TOKCAL = 627.50960000 _TOKELVIN = 0.31577504D+06 K _TOKJ = 2625.50000000 _TOKJOULE = 2625.50000000 _TOKG = 0.00000000 _ANG = 1.88972612 _ANGSTROM = 1.88972612 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 36.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = 0.39706509 -0.00029871 _ENERGY(1:2) = -228.75291143 -228.52978114 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 161.10822978 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2140.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 09-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/FURAN/molpro.xml _PGROUP = C2v _TIME = 22:37:39 _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) = -2.44589911 -2.44589911 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = 1.90664048 1.90664048 _TRDMX = 0.34563952 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 6 15.07 500 610 700 1000 520 2140 VAR BASINP GEOM BASIS MCVARS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.18 SEC DISK USED * 26.56 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry O S aug-cc-pVTZ selected for orbital group 2 Library entry O P aug-cc-pVTZ selected for orbital group 2 Library entry O D aug-cc-pVTZ selected for orbital group 2 Library entry O F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 2.063658260 -0.600512500 2 C 6.00 0.000000000 -2.063658260 -0.600512500 3 C 6.00 0.000000000 1.353485780 1.863364160 4 C 6.00 0.000000000 -1.353485780 1.863364160 5 O 8.00 0.000000000 0.000000000 -2.139453320 6 H 1.00 0.000000000 3.863372870 -1.537656950 7 H 1.00 0.000000000 -3.863372870 -1.537656950 8 H 1.00 0.000000000 2.591687890 3.471680510 9 H 1.00 0.000000000 -2.591687890 3.471680510 Bond lengths in Bohr (Angstrom) 1-3 2.564182744 1-5 2.574300733 1-6 2.029091520 2-4 2.564182744 2-5 2.574300733 ( 1.356907073) ( 1.362261282) ( 1.073748991) ( 1.356907073) ( 1.362261282) 2-7 2.029091520 3-4 2.706971560 3-8 2.029735438 4-9 2.029735438 ( 1.073748991) ( 1.432467660) ( 1.074089738) ( 1.074089738) Bond angles 1-3-4 106.07876840 1-3-8 126.32946675 1-5-2 106.57368368 2-4-3 106.07876840 2-4-9 126.32946675 3-1-5 110.63438976 3-1-6 133.58558920 3-4-9 127.59176485 4-2-5 110.63438976 4-2-7 133.58558920 4-3-8 127.59176485 5-1-6 115.78002104 5-2-7 115.78002104 NUCLEAR CHARGE: 36 NUMBER OF PRIMITIVE AOS: 443 NUMBER OF SYMMETRY AOS: 390 NUMBER OF CONTRACTIONS: 322 ( 111A1 + 57B1 + 103B2 + 51A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 5 ( 3A1 + 0B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 24 ( 10A1 + 3B1 + 9B2 + 2A2 ) NUCLEAR REPULSION ENERGY 161.10822978 Eigenvalues of metric 1 0.151E-04 0.254E-04 0.480E-04 0.622E-04 0.115E-03 0.240E-03 0.428E-03 0.561E-03 2 0.146E-02 0.290E-02 0.310E-02 0.465E-02 0.576E-02 0.962E-02 0.146E-01 0.162E-01 3 0.388E-05 0.582E-05 0.939E-05 0.136E-04 0.243E-04 0.619E-04 0.897E-04 0.125E-03 4 0.280E-03 0.195E-02 0.224E-02 0.266E-02 0.363E-02 0.418E-02 0.696E-02 0.744E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2044.985 MB (compressed) written to integral file ( 61.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 345495793. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31999968 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 415286534. AND WROTE 341365129. INTEGRALS IN 983 RECORDS. CPU TIME: 6.40 SEC, REAL TIME: 8.56 SEC SORT2 READ 341365129. AND WROTE 345495793. INTEGRALS IN 7801 RECORDS. CPU TIME: 3.92 SEC, REAL TIME: 5.11 SEC FILE SIZES: FILE 1: 2077.4 MBYTE, FILE 4: 4123.0 MBYTE, TOTAL: 6200.4 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1727.10 500 700 610 900 950 970 1000 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 6 15.07 500 610 700 1000 520 2140 VAR BASINP GEOM BASIS MCVARS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 28.88 28.76 0.01 REAL TIME * 34.07 SEC DISK USED * 5.79 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: 15 ( 9 0 6 0 ) Number of active orbitals: 6 ( 0 3 1 2 ) Number of external orbitals: 301 ( 102 54 96 49 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 56 (104 determinants, 400 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=2 Number of states: 1 Number of CSFs: 36 (96 determinants, 400 intermediate states) Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2140.2 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: 1856 ( 6 closed/active, 1494 closed/virtual, 0 active/active, 356 active/virtual ) Total number of variables: 2056 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 4 4 0 -228.64134628 -228.64134628 0.00000000 0.00000001 0.00000001 0.00000000 0.53E-07 3.82 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.27E-08) Final energy: -228.64134628 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99861 2.1 2.00000 0.00000 1 1 s 1.00052 3.1 2.00000 0.00000 3 1 s 1.00066 4.1 2.00000 0.00000 1 2 s 0.38313 3 4 s -0.31038 5 2 s 0.79518 5.1 2.00000 0.00000 1 2 s 0.31837 1 1 pz 0.30276 3 2 s 0.76860 5 2 s -0.33155 6.1 2.00000 0.00000 1 2 s -0.60838 1 1 py -0.25102 3 2 s 0.33779 3 1 pz 0.35521 3 1 py -0.27535 6 1 s -0.49371 6 3 s 0.27489 8 1 s 0.27267 7.1 2.00000 0.00000 1 1 py 0.45657 3 1 pz 0.35609 5 1 pz -0.41586 6 1 s 0.44528 8 1 s 0.42633 8.1 2.00000 0.00000 3 1 pz 0.35110 3 1 py 0.51287 5 1 pz 0.61643 8 1 s 0.54330 8 3 s -0.26656 9.1 2.00000 0.00000 1 1 pz -0.54043 3 1 pz 0.31564 3 1 py -0.64360 5 1 pz 0.36610 6 1 s 0.42252 1.2 1.00000 0.00000 1 1 px 0.34105 5 1 px 0.82250 2.2 1.00000 0.00000 1 1 px 0.34000 3 1 px 0.73204 5 1 px -0.25394 3.2 1.00000 0.00000 1 1 px 0.93811 3 1 px -0.56725 5 1 px -0.51940 1.3 2.00000 0.00000 1 1 s 1.00091 2.3 2.00000 0.00000 3 1 s 1.00023 3.3 2.00000 0.00000 1 2 s 0.78778 3 2 s 0.39846 5 1 py 0.32806 6 1 s 0.30303 6 3 s -0.27589 4.3 2.00000 0.00000 1 1 pz -0.51210 3 2 s -0.57079 3 1 py -0.25340 5 1 py 0.44400 8 1 s -0.39616 8 3 s 0.27229 5.3 2.00000 0.00000 1 4 s 0.26986 1 5 s 0.31344 1 1 py 0.61748 3 5 s -0.37805 5 1 py -0.47688 6 1 s 0.65198 6 3 s -0.43574 8 1 s -0.30351 6.3 2.00000 0.00000 1 4 s 0.25614 1 1 py 0.30467 1 1 pz -0.48002 3 4 s 0.34110 3 5 s 0.31779 3 1 pz 0.64493 6 1 s 0.34629 8 1 s 0.64381 8 3 s -0.39947 7.3 1.00000 0.00000 1 5 s 0.26687 1 3 py -0.38042 1 3 pz -0.30880 1 4 py -0.75683 1 4 pz 1.57583 1 3 d0 -0.30829 1 3 d2+ -0.29703 3 4 s 0.44933 3 5 s 1.72355 3 3 pz -0.32277 3 4 py -1.82276 3 4 pz -0.72299 3 3 d1- -0.32576 5 4 py 0.72078 6 3 s -0.59281 6 4 s 2.55132 8 3 s 0.80831 8 4 s 2.19347 1.4 1.00000 0.00000 1 1 px 0.77968 3 1 px 0.46947 2.4 1.00000 0.00000 1 1 px -0.69731 3 1 px 1.05530 CI Coefficients of symmetry 1 ============================= 220 0 20 0.96225631 222 0 00 -0.14439894 2ba 0 ab -0.09499078 2ab 0 ba -0.09499078 200 0 22 -0.08562591 220 0 02 -0.07566356 202 0 20 -0.06168140 2bb 0 aa 0.05222567 2aa 0 bb 0.05222567 Energy: -228.75291143 CI Coefficients of symmetry 2 ============================= 220 b a0 0.68524295 220 a b0 -0.68524295 200 b 2a 0.06840145 200 a 2b -0.06840145 200 b a2 -0.06604887 200 a b2 0.06604887 b2b a a0 0.05382177 a2a b b0 0.05382177 202 a b0 0.05242336 202 b a0 -0.05242336 2ba a 0b 0.05181354 2ab b 0a 0.05181354 Energy: -228.52978114 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -228.752911431253 Nuclear energy 161.10822978 Kinetic energy 229.03002655 One electron energy -630.71204621 Two electron energy 240.85090500 Virial ratio 1.99879005 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.39706510 Dipole moment /Debye 0.00000000 0.00000000 1.00917271 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -228.529781136664 Nuclear energy 161.10822978 Kinetic energy 227.80929854 One electron energy -623.14936604 Two electron energy 233.51135512 Virial ratio 2.00316266 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.00029880 Dipole moment /Debye 0.00000000 0.00000000 -0.00075944 State-averaged charge density matrix saved on record 2140.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMZ|1.1> 0.397065097917 au = 1.009172711564 Debye !MCSCF expec <1.2|DMZ|1.2> -0.000298804590 au = -0.000759435770 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMX|1.2> 0.345639519214 au = 0.878470489245 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.68935 5 1 s 0.99861 2.1 2.00000 -11.35806 1 1 s 1.00052 3.1 2.00000 -11.29242 3 1 s 1.00066 4.1 2.00000 -1.52480 1 2 s 0.38313 3 4 s -0.31038 5 2 s 0.79518 5.1 2.00000 -1.15084 1 2 s 0.31837 1 1 pz 0.30276 3 2 s 0.76860 5 2 s -0.33155 6.1 2.00000 -0.84147 1 2 s -0.60838 1 1 py -0.25102 3 2 s 0.33779 3 1 pz 0.35521 3 1 py -0.27535 6 1 s -0.49371 6 3 s 0.27489 8 1 s 0.27267 7.1 2.00000 -0.80038 1 1 py 0.45657 3 1 pz 0.35609 5 1 pz -0.41586 6 1 s 0.44528 8 1 s 0.42633 8.1 2.00000 -0.62547 3 1 pz 0.35110 3 1 py 0.51287 5 1 pz 0.61643 8 1 s 0.54330 8 3 s -0.26656 9.1 2.00000 -0.60335 1 1 pz -0.54043 3 1 pz 0.31564 3 1 py -0.64360 5 1 pz 0.36610 6 1 s 0.42252 1.2 1.98123 -0.68701 1 1 px 0.40851 5 1 px 0.73048 2.2 1.94384 -0.44582 3 1 px 0.70104 5 1 px -0.46639 3.2 0.06649 0.14065 1 1 px 0.94243 3 1 px -0.56656 5 1 px -0.50956 1.3 2.00000 -11.35810 1 1 s 1.00091 2.3 2.00000 -11.29141 3 1 s 1.00023 3.3 2.00000 -1.06866 1 2 s 0.78778 3 2 s 0.39846 5 1 py 0.32806 6 1 s 0.30303 6 3 s -0.27589 4.3 2.00000 -0.87004 1 1 pz -0.51210 3 2 s -0.57079 3 1 py -0.25340 5 1 py 0.44400 8 1 s -0.39616 8 3 s 0.27229 5.3 2.00000 -0.66868 1 4 s 0.26986 1 5 s 0.31344 1 1 py 0.61748 3 5 s -0.37805 5 1 py -0.47688 6 1 s 0.65198 6 3 s -0.43574 8 1 s -0.30351 6.3 2.00000 -0.63821 1 4 s 0.25614 1 1 py 0.30467 1 1 pz -0.48002 3 4 s 0.34110 3 5 s 0.31779 3 1 pz 0.64493 6 1 s 0.34629 8 1 s 0.64381 8 3 s -0.39947 7.3 0.50000 0.01435 1 5 s 0.26687 1 3 py -0.38042 1 3 pz -0.30880 1 4 py -0.75683 1 4 pz 1.57583 1 3 d0 -0.30829 1 3 d2+ -0.29703 3 4 s 0.44933 3 5 s 1.72355 3 3 pz -0.32277 3 4 py -1.82276 3 4 pz -0.72299 3 3 d1- -0.32576 5 4 py 0.72078 6 3 s -0.59281 6 4 s 2.55132 8 3 s 0.80831 8 4 s 2.19347 1.4 1.45534 -0.30520 1 1 px 0.77107 3 1 px 0.48238 2.4 0.05310 0.23779 1 1 px -0.70682 3 1 px 1.04946 Canonical orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 220 0 20 0.96306812 222 0 00 -0.14439894 2ba 0 ab -0.08892997 2ab 0 ba -0.08892997 200 0 22 -0.07708773 220 0 02 -0.07630087 202 0 20 -0.06660662 Energy: -228.75291143 CI Coefficients of symmetry 2 ============================= 220 b a0 0.68429071 220 a b0 -0.68429071 200 a 2b -0.07308772 200 b 2a 0.07308772 b2b a a0 0.06261525 a2a b b0 0.06261525 200 a b2 0.05913687 200 b a2 -0.05913687 202 b a0 -0.05665336 202 a b0 0.05665336 220 b 0a -0.05453060 220 a 0b 0.05453060 Energy: -228.52978114 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1798.49 500 700 610 900 950 970 1000 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 6 15.08 500 610 700 1000 520 2140 VAR BASINP GEOM BASIS MCVARS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 35.83 6.95 28.76 0.01 REAL TIME * 41.64 SEC DISK USED * 5.79 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: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 50 conf 56 CSFs N elec internal: 6351 conf 12775 CSFs N-1 el internal: 7366 conf 22860 CSFs N-2 el internal: 3900 conf 16030 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 3 1 2 ) Number of external orbitals: 301 ( 102 54 96 49 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.73 sec, npass= 1 Memory used: 3.94 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -228.75291143 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-03 Number of N-2 electron functions: 254 Number of N-1 electron functions: 22860 Number of internal configurations: 3592 Number of singly external configurations: 1555780 Number of doubly external configurations: 2921889 Total number of contracted configurations: 4481261 Total number of uncontracted configurations: 194882403 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30314006 Zeroth-order valence energy: -18.04200578 Zeroth-order total energy: -123.23691607 First-order energy: -105.51599537 Diagonal Coupling coefficients finished. Storage: 2216656 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 407919 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 1.05576197 -0.01672859 -228.76964002 -0.01672859 -0.79279020 0.56D-01 0.16D+00 4.43 2 1 1 1.21014565 -0.83462242 -229.58753385 -0.81789383 0.00454414 0.47D-03 0.50D-03 6.09 3 1 1 1.20047829 -0.83364687 -229.58655831 0.00097555 -0.00099008 0.78D-05 0.47D-05 7.75 4 1 1 1.20109227 -0.83385128 -229.58676271 -0.00020441 0.00009036 0.14D-06 0.82D-07 9.41 5 1 1 1.20104359 -0.83383698 -229.58674841 0.00001431 -0.00001200 0.28D-08 0.15D-08 11.06 6 1 1 1.20104962 -0.83383880 -229.58675023 -0.00000182 0.00000139 0.60D-10 0.32D-10 12.72 7 1 1 1.20104889 -0.83383858 -229.58675001 0.00000022 -0.00000018 0.13D-11 0.68D-12 14.37 8 1 1 1.20104899 -0.83383861 -229.58675004 -0.00000003 0.00000002 0.30D-13 0.16D-13 16.02 Energies without level shift correction: 8 1 1 1.20104899 -0.77352391 -229.52643534 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00253880 0.00120989 Space S -0.12662490 0.05055912 Space P -0.64436021 0.14927999 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.8% S 7.9% 4.3% P 0.2% 55.4% 3.1% Initialization: 25.0% Other: 2.4% Total CPU: 16.0 seconds ===================================== gnormi= 1.00120989 gnorms= 0.05055912 gnormp= 0.14927999 gnorm= 1.20104899 ecorri= -0.00253880 ecorrs= -0.12662490 ecorrp= -0.64436021 ecorr= -0.83383861 Reference coefficients greater than 0.0500000 ============================================= 2222222202222020 0.9630681 2222222222222000 -0.1443990 2222222/\22220/\ 0.1349197 2222222002222022 -0.0770876 2222222202222002 -0.0763008 2222222//22220\\ 0.0743745 222222/2/22220\\ 0.0703346 2222222022222020 -0.0666067 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 0.00120989 -0.00253880 0.82836508 Singles 0.05055912 -0.12662490 -0.27299668 Pairs 0.14927999 -0.64436021 -1.38920701 Total 1.20104899 -0.77352391 -0.83383861 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.75291143 Nuclear energy 161.10822978 Kinetic energy 229.18724884 One electron energy -629.46239973 Two electron energy 238.76741991 Virial quotient -1.00174312 Correlation energy -0.83383861 !RSPT2 STATE 1.1 Energy -229.586750041357 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.34794524 Dipole moment /Debye 0.00000000 0.00000000 0.88433065 !RSPT expec <1.1|H|1.1> -229.458819687017 Correlation energy -0.84783039 !RSPT3 STATE 1.1 Energy -229.600741819778 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1798.49 500 700 610 900 950 970 1000 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 6 15.08 500 610 700 1000 520 2140 VAR BASINP GEOM BASIS MCVARS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 85.52 49.69 6.95 28.76 0.01 REAL TIME * 92.88 SEC DISK USED * 5.79 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 2 Singlet Number of electrons: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 24 conf 36 CSFs N elec internal: 5471 conf 11445 CSFs N-1 el internal: 5256 conf 19620 CSFs N-2 el internal: 2074 conf 14504 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 3 1 2 ) Number of external orbitals: 301 ( 102 54 96 49 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -228.52978114 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.80D-03 Number of N-2 electron functions: 255 Number of N-1 electron functions: 19620 Number of internal configurations: 2836 Number of singly external configurations: 1294819 Number of doubly external configurations: 2929694 Total number of contracted configurations: 4227349 Total number of uncontracted configurations: 176121631 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30314006 Zeroth-order valence energy: -22.41577797 Zeroth-order total energy: -127.61068826 First-order energy: -100.91909288 Diagonal Coupling coefficients finished. Storage: 1813157 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 390199 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 1.05899815 -0.01769945 -228.54748058 -0.01769945 -0.73666967 0.59D-01 0.14D+00 0.55 2 1 1 1.19649578 -0.81054006 -229.34032120 -0.79284062 -0.00131944 0.12D-03 0.20D-03 1.93 3 1 1 1.20251103 -0.81319860 -229.34297974 -0.00265853 -0.00033971 0.13D-05 0.69D-06 3.32 4 1 1 1.20283174 -0.81329887 -229.34308001 -0.00010027 -0.00001586 0.14D-07 0.14D-07 4.70 5 1 1 1.20284904 -0.81330411 -229.34308525 -0.00000524 -0.00000228 0.57D-09 0.21D-09 6.08 6 1 1 1.20285063 -0.81330458 -229.34308572 -0.00000047 -0.00000019 0.11D-10 0.92D-11 7.46 7 1 1 1.20285082 -0.81330464 -229.34308578 -0.00000006 -0.00000003 0.51D-12 0.21D-12 8.86 Energies without level shift correction: 7 1 1 1.20285082 -0.75244939 -229.28223053 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00426388 0.00205947 Space S -0.14046309 0.05974380 Space P -0.60772242 0.14104755 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.9% S 9.9% 6.0% P 0.3% 70.1% 5.6% Initialization: 1.9% Other: 3.2% Total CPU: 8.9 seconds ===================================== gnormi= 1.00205947 gnorms= 0.05974380 gnormp= 0.14104755 gnorm= 1.20285082 ecorri= -0.00426388 ecorrs= -0.14046309 ecorrp= -0.60772242 ecorr= -0.81330464 Reference coefficients greater than 0.0500000 ============================================= 2222222202222/\0 0.9677332 222222/2/2222\\0 -0.1084528 2222222002222/2\ 0.1033616 2222222002222/\2 -0.0836321 2222222/\2222/0\ 0.0836301 2222222022222/\0 -0.0801199 2222222202222/0\ -0.0771179 2222220222222/\0 -0.0536346 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00205947 -0.00426388 0.80408715 Singles 0.05974380 -0.14046308 -0.30364641 Pairs 0.14104755 -0.60772240 -1.31374538 Total 1.20285082 -0.75244936 -0.81330464 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.52978114 Nuclear energy 161.10822978 Kinetic energy 228.65905261 One electron energy -623.54275698 Two electron energy 233.09144142 Virial quotient -1.00299150 Correlation energy -0.81330464 !RSPT2 STATE 1.2 Energy -229.343085776000 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.01642929 Dipole moment /Debye 0.00000000 0.00000000 0.04175635 !RSPT expec <1.2|H|1.2> -229.218636690742 Correlation energy -0.82859048 !RSPT3 STATE 1.2 Energy -229.358371617604 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1798.49 500 700 610 900 950 970 1000 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 6 15.08 500 610 700 1000 520 2140 VAR BASINP GEOM BASIS MCVARS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 124.33 38.80 49.69 6.95 28.76 0.01 REAL TIME * 132.78 SEC DISK USED * 5.79 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: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 50 conf 56 CSFs N elec internal: 6351 conf 12775 CSFs N-1 el internal: 7366 conf 22860 CSFs N-2 el internal: 3900 conf 16030 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 3 1 2 ) Number of external orbitals: 301 ( 102 54 96 49 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -228.75291143 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-03 Number of N-2 electron functions: 254 Number of N-1 electron functions: 22860 Number of internal configurations: 3592 Number of singly external configurations: 1555780 Number of doubly external configurations: 2921889 Total number of contracted configurations: 4481261 Total number of uncontracted configurations: 194882403 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30314006 Zeroth-order valence energy: -11.61215037 Zeroth-order total energy: -116.80706065 First-order energy: -111.94585078 Diagonal Coupling coefficients finished. Storage: 2216656 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 407919 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 1.05164267 -0.01549280 -228.76840423 -0.01549280 -0.78859931 0.52D-01 0.16D+00 0.62 2 1 1 1.20648949 -0.83016816 -229.58307959 -0.81467536 0.00411656 0.32D-03 0.46D-03 2.28 3 1 1 1.19697870 -0.82908001 -229.58199144 0.00108815 -0.00089514 0.49D-05 0.35D-05 3.94 4 1 1 1.19754471 -0.82926575 -229.58217718 -0.00018574 0.00007617 0.66D-07 0.54D-07 5.59 5 1 1 1.19750463 -0.82925393 -229.58216536 0.00001182 -0.00000976 0.12D-08 0.79D-09 7.25 6 1 1 1.19750900 -0.82925525 -229.58216668 -0.00000131 0.00000105 0.19D-10 0.15D-10 8.91 7 1 1 1.19750854 -0.82925511 -229.58216654 0.00000014 -0.00000013 0.40D-12 0.27D-12 10.56 8 1 1 1.19750860 -0.82925512 -229.58216656 -0.00000002 0.00000002 0.79D-14 0.59D-14 12.21 Energies without level shift correction: 8 1 1 1.19750860 -0.77000255 -229.52291398 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00248011 0.00114391 Space S -0.12376227 0.04749529 Space P -0.64376017 0.14886940 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.4% S 10.2% 5.7% P 0.3% 72.4% 4.3% Initialization: 1.6% Other: 3.1% Total CPU: 12.2 seconds ===================================== gnormi= 1.00114391 gnorms= 0.04749529 gnormp= 0.14886940 gnorm= 1.19750860 ecorri= -0.00248011 ecorrs= -0.12376227 ecorrp= -0.64376017 ecorr= -0.82925512 Reference coefficients greater than 0.0500000 ============================================= 2222222202222020 0.9630681 2222222222222000 -0.1443990 2222222/\22220/\ 0.1349197 2222222002222022 -0.0770876 2222222202222002 -0.0763008 2222222//22220\\ 0.0743745 222222/2/22220\\ 0.0703346 2222222022222020 -0.0666067 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 0.00114391 -0.00248011 0.82391322 Singles 0.04749529 -0.12376226 -0.26657183 Pairs 0.14886940 -0.64376017 -1.38659651 Total 1.19750860 -0.77000255 -0.82925512 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.75291143 Nuclear energy 161.10822978 Kinetic energy 229.23482386 One electron energy -629.60088454 Two electron energy 238.91048821 Virial quotient -1.00151523 Correlation energy -0.82925512 !RSPT2 STATE 1.1 Energy -229.582166556017 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.35576174 Dipole moment /Debye 0.00000000 0.00000000 0.90419692 !RSPT expec <1.1|H|1.1> -229.460584183997 Correlation energy -0.84744420 !RSPT3 STATE 1.1 Energy -229.600355631089 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1798.49 500 700 610 900 950 970 1000 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 6 15.08 500 610 700 1000 520 2140 VAR BASINP GEOM BASIS MCVARS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 170.22 45.89 38.80 49.69 6.95 28.76 0.01 REAL TIME * 179.90 SEC DISK USED * 5.79 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 2 Singlet Number of electrons: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 24 conf 36 CSFs N elec internal: 5471 conf 11445 CSFs N-1 el internal: 5256 conf 19620 CSFs N-2 el internal: 2074 conf 14504 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 3 1 2 ) Number of external orbitals: 301 ( 102 54 96 49 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -228.52978114 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.80D-03 Number of N-2 electron functions: 255 Number of N-1 electron functions: 19620 Number of internal configurations: 2836 Number of singly external configurations: 1294819 Number of doubly external configurations: 2929694 Total number of contracted configurations: 4227349 Total number of uncontracted configurations: 176121631 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30314006 Zeroth-order valence energy: -16.21059464 Zeroth-order total energy: -121.40550492 First-order energy: -107.12427621 Diagonal Coupling coefficients finished. Storage: 1813157 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 390199 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 1.05227432 -0.01568230 -228.54546343 -0.01568230 -0.72894740 0.52D-01 0.13D+00 0.56 2 1 1 1.18798653 -0.80012606 -229.32990720 -0.78444377 -0.00124429 0.87D-04 0.18D-03 1.95 3 1 1 1.19390639 -0.80269613 -229.33247726 -0.00257007 -0.00030268 0.72D-06 0.52D-06 3.35 4 1 1 1.19420194 -0.80278794 -229.33256907 -0.00009181 -0.00001394 0.52D-08 0.52D-08 4.75 5 1 1 1.19421561 -0.80279206 -229.33257320 -0.00000413 -0.00000173 0.87D-10 0.47D-10 6.13 6 1 1 1.19421664 -0.80279237 -229.33257351 -0.00000031 -0.00000013 0.98D-12 0.89D-12 7.52 7 1 1 1.19421672 -0.80279239 -229.33257353 -0.00000002 -0.00000001 0.22D-13 0.12D-13 8.93 Energies without level shift correction: 7 1 1 1.19421672 -0.74452738 -229.27430851 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00407708 0.00184232 Space S -0.13481607 0.05300825 Space P -0.60563423 0.13936615 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.0% S 10.0% 6.2% P 0.3% 70.1% 5.3% Initialization: 1.9% Other: 3.2% Total CPU: 8.9 seconds ===================================== gnormi= 1.00184232 gnorms= 0.05300825 gnormp= 0.13936615 gnorm= 1.19421672 ecorri= -0.00407708 ecorrs= -0.13481607 ecorrp= -0.60563423 ecorr= -0.80279239 Reference coefficients greater than 0.0500000 ============================================= 2222222202222/\0 0.9677332 222222/2/2222\\0 -0.1084528 2222222002222/2\ 0.1033616 2222222002222/\2 -0.0836321 2222222/\2222/0\ 0.0836301 2222222022222/\0 -0.0801199 2222222202222/0\ -0.0771179 2222220222222/\0 -0.0536346 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00184232 -0.00407708 0.79400009 Singles 0.05300825 -0.13481607 -0.29073294 Pairs 0.13936615 -0.60563420 -1.30605954 Total 1.19421672 -0.74452735 -0.80279239 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.52978114 Nuclear energy 161.10822978 Kinetic energy 228.60954433 One electron energy -623.42078316 Two electron energy 232.97997985 Virial quotient -1.00316273 Correlation energy -0.80279239 !RSPT2 STATE 1.2 Energy -229.332573530044 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.01126176 Dipole moment /Debye 0.00000000 0.00000000 0.02862267 !RSPT expec <1.2|H|1.2> -229.221485944317 Correlation energy -0.82604545 !RSPT3 STATE 1.2 Energy -229.355826589123 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1798.49 500 700 610 900 950 970 1000 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 6 15.08 500 610 700 1000 520 2140 VAR BASINP GEOM BASIS MCVARS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 209.23 39.01 45.89 38.80 49.69 6.95 28.76 0.01 REAL TIME * 219.94 SEC DISK USED * 5.79 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -229.355826589123 RS3 RS3 RS3 RS3 MULTI -229.35582659 -229.60035563 -229.35837162 -229.60074182 -228.52978114 ********************************************************************************************************************************** Molpro calculation terminated