Working directory : /state/partition2/1195998/molpro.psTeZ3dxvg/ Global scratch directory : /state/partition2/1195998/molpro.psTeZ3dxvg/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1195998/molpro.psTeZ3dxvg/ 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 and triplet 1Au calculation memory,2000,m file,2,tetra_sa2cas10_avtz_3au.wfu GEOMTYP=xyz GEOMETRY={ 8 CC3/aug-cc-pVTZ S0 optimised geometry C 0.0000000000 0.0000000000 1.2605433161 C 0.0000000000 0.0000000000 -1.2605433161 N 0.0000000000 1.1942113802 0.6613300177 N 0.0000000000 -1.1942113802 0.6613300177 N 0.0000000000 1.1942113802 -0.6613300177 N 0.0000000000 -1.1942113802 -0.6613300177 H 0.0000000000 0.0000000000 2.3381742738 H 0.0000000000 0.0000000000 -2.3381742738} BASIS=AVTZ INT {MULTI occ,6,2,4,1,5,2,3,1 closed,5,0,3,0,4,0,2,0 wf,42,1,0 wf,42,8,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,8,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,8,2} 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(14,10)/aug-cc-pVTZ 1Ag and triplet 1Au calculation 64 bit serial version DATE: 21-Jan-22 TIME: 22:40:38 ********************************************************************************************************************************** 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_3au.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) = -294.78963690 -294.64061454 _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 * 0.17 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: 2.83 SEC, REAL TIME: 3.49 SEC FILE SIZES: FILE 1: 1318.8 MBYTE, FILE 4: 2080.4 MBYTE, TOTAL: 3399.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 922.65 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 9 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 25.22 25.09 0.01 REAL TIME * 28.65 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=Triplet Space symmetry=8 Number of states: 1 Number of CSFs: 870 (1182 determinants, 9450 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: 4080 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 46 0 -294.71512572 -294.71512572 -0.00000000 0.00002902 0.00000001 0.00000002 0.19E-07 2.05 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.77E-08) Final energy: -294.71512572 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99930 2.1 2.00000 0.00000 1 1 s 1.00031 3.1 2.00000 0.00000 1 2 s 0.40630 3 2 s 0.75942 4.1 2.00000 0.00000 1 2 s 0.62487 3 1 pz 0.64217 7 1 s 0.37398 5.1 2.00000 0.00000 1 1 pz 0.63108 3 1 py 0.29869 3 1 pz -0.47285 7 1 s 0.71309 7 3 s -0.36468 6.1 1.00000 0.00000 3 2 s 0.47908 3 1 py 0.59546 3 1 pz 0.47390 1.2 1.00000 0.00000 1 1 px 0.43236 3 1 px 0.69712 2.2 1.00000 0.00000 1 1 px 0.85870 3 1 px -0.60074 1.3 2.00000 0.00000 3 1 s 0.99933 2.3 2.00000 0.00000 1 1 py 0.25696 3 2 s 0.87869 3 1 pz -0.25638 3.3 2.00000 0.00000 1 1 py 0.50210 3 1 pz 0.82535 4.3 1.00000 0.00000 3 2 s 0.25377 3 1 py 0.83467 3 1 pz 0.28539 1.4 1.00000 0.00000 3 1 px 0.87862 1.5 2.00000 0.00000 3 1 s 0.99926 2.5 2.00000 0.00000 1 1 s 1.00072 3.5 2.00000 0.00000 1 2 s 0.68983 3 2 s 0.61901 4.5 2.00000 0.00000 1 1 pz 0.66319 3 2 s -0.34381 7 1 s 0.78480 7 3 s -0.44520 5.5 1.00000 0.00000 1 2 s -0.41280 3 2 s 0.59322 3 4 s 0.32030 3 5 s 0.58463 3 1 pz 0.25431 3 1 py 0.69426 1.6 1.00000 0.00000 1 1 px 0.69044 3 1 px 0.57131 2.6 1.00000 0.00000 1 1 px -0.78277 3 1 px 1.06286 1.7 2.00000 0.00000 3 1 s 0.99844 2.7 2.00000 0.00000 1 1 py 0.50324 3 2 s 0.80727 3 1 pz 0.30521 3 3 pz -0.28181 3.7 1.00000 0.00000 1 1 py -0.46922 3 2 s 0.38927 3 5 s 0.28772 3 1 py 0.88851 1.8 1.00000 0.00000 3 1 px 1.13726 CI Coefficients of symmetry 1 ============================= 2 20 2 2 2 20 2 0 0.92199968 2 20 2 0 2 20 2 2 -0.17226489 2 22 2 2 2 00 2 0 -0.13994020 2 2b 2 a 2 b0 2 a 0.11218725 2 2a 2 b 2 a0 2 b 0.11218725 2 2b 2 a 2 a0 2 b -0.08124836 2 2a 2 b 2 b0 2 a -0.08124836 2 b0 2 a 2 2b 2 a 0.07578935 2 a0 2 b 2 2a 2 b 0.07578935 2 ba 2 2 2 ab 2 0 -0.06620774 2 ab 2 2 2 ba 2 0 -0.06620774 2 b0 2 a 2 2a 2 b -0.05528481 2 a0 2 b 2 2b 2 a -0.05528481 Energy: -294.78963690 CI Coefficients of symmetry 8 ============================= 2 2a 2 2 2 20 a 0 0.87144056 2 2a 2 2 a a0 2 b 0.17322309 a 20 2 2 2 20 2 a 0.14730264 2 2a 2 2 a b0 2 a -0.13668311 2 20 a 2 2 2a 2 0 0.12795176 2 2a 2 0 2 20 a 2 -0.11967651 2 a0 2 2 2 20 a 2 -0.09908105 2 2b 2 2 2 aa a 0 -0.09828134 2 2a a b 2 20 2 a -0.08484244 2 20 2 a 2 2a a b 0.08166136 2 2a 2 2 2 ab a 0 0.06918699 2 a2 2 2 2 20 a 0 0.06784367 2 2a 2 2 2 00 a 2 -0.06763407 2 2a a a 2 20 2 b 0.06267429 2 aa 2 b 2 2a a b 0.06164508 2 2b 2 2 a a0 2 a -0.06130728 2 0a 2 2 2 20 a 2 -0.06074321 2 20 2 a a 20 2 2 0.06007686 2 22 2 a a 20 2 0 0.05861910 2 2a 2 2 2 02 a 0 -0.05658979 2 22 2 a 2 b0 a a -0.05632908 a 2a 2 b 2 2a 2 0 0.05368021 2 ba 2 a 2 2b a a 0.05292082 Energy: -294.64061454 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -294.789636897320 Nuclear energy 212.85767471 Kinetic energy 294.47219547 One electron energy -820.99067363 Two electron energy 313.34336203 Virial ratio 2.00107800 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.8 ===================== !MCSCF STATE 1.8 Energy -294.640614539951 Nuclear energy 212.85767471 Kinetic energy 294.25883153 One electron energy -820.79716097 Two electron energy 313.29887172 Virial ratio 2.00129744 !MCSCF STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 State-averaged charge density matrix saved on record 2141.2 (density set 1) No non-zero expectation values PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.65928 3 1 s 0.99930 2.1 2.00000 -11.31191 1 1 s 1.00031 3.1 2.00000 -1.43295 1 2 s 0.40630 3 2 s 0.75942 4.1 2.00000 -0.92913 1 2 s 0.62487 3 1 pz 0.64217 7 1 s 0.37398 5.1 2.00000 -0.64159 1 1 pz 0.63108 3 1 py 0.29869 3 1 pz -0.47285 7 1 s 0.71309 7 3 s -0.36468 6.1 1.98085 -0.64165 3 2 s 0.47908 3 1 py 0.59546 3 1 pz 0.47390 1.2 1.94532 -0.63765 1 1 px 0.42537 3 1 px 0.70198 2.2 0.53094 0.02428 1 1 px 0.86218 3 1 px -0.59506 1.3 2.00000 -15.65931 3 1 s 0.99933 2.3 2.00000 -1.32887 1 1 py 0.25696 3 2 s 0.87869 3 1 pz -0.25638 3.3 2.00000 -0.76443 1 1 py 0.50210 3 1 pz 0.82535 4.3 1.97908 -0.57569 3 2 s 0.25377 3 1 py 0.83467 3 1 pz 0.28539 1.4 1.88246 -0.49433 3 1 px 0.87862 1.5 2.00000 -15.65840 3 1 s 0.99926 2.5 2.00000 -11.31192 1 1 s 1.00072 3.5 2.00000 -1.18083 1 2 s 0.68983 3 2 s 0.61901 4.5 2.00000 -0.68246 1 1 pz 0.66319 3 2 s -0.34381 7 1 s 0.78480 7 3 s -0.44520 5.5 1.95997 -0.51008 1 2 s -0.41280 3 2 s 0.59322 3 4 s 0.32030 3 5 s 0.58463 3 1 pz 0.25431 3 1 py 0.69426 1.6 1.88416 -0.42174 1 1 px 0.69624 3 1 px 0.56340 2.6 0.07639 0.30794 1 1 px -0.77762 3 1 px 1.06708 1.7 2.00000 -15.65840 3 1 s 0.99844 2.7 2.00000 -1.01771 1 1 py 0.50324 3 2 s 0.80727 3 1 pz 0.30521 3 3 pz -0.28181 3.7 1.56924 -0.35340 1 1 py -0.46922 3 2 s 0.38927 3 5 s 0.28772 3 1 py 0.88851 1.8 0.19160 0.02834 3 1 px 1.13726 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 0.92180521 2 20 2 0 2 20 2 2 -0.17195404 2 22 2 2 2 00 2 0 -0.13994020 2 2b 2 a 2 b0 2 a 0.11232540 2 2a 2 b 2 a0 2 b 0.11232540 2 2b 2 a 2 a0 2 b -0.08127876 2 2a 2 b 2 b0 2 a -0.08127876 2 b0 2 a 2 2b 2 a 0.07569202 2 a0 2 b 2 2a 2 b 0.07569202 2 ba 2 2 2 ab 2 0 -0.06632419 2 ab 2 2 2 ba 2 0 -0.06632419 2 b0 2 a 2 2a 2 b -0.05526615 2 a0 2 b 2 2b 2 a -0.05526615 Energy: -294.78963690 CI Coefficients of symmetry 8 ============================= 2 2a 2 2 2 20 a 0 0.87147591 2 2a 2 2 a a0 2 b 0.17374114 a 20 2 2 2 20 2 a 0.14690707 2 2a 2 2 a b0 2 a -0.13700881 2 20 a 2 2 2a 2 0 0.12760512 2 2a 2 0 2 20 a 2 -0.11963030 2 a0 2 2 2 20 a 2 -0.09867493 2 2b 2 2 2 aa a 0 -0.09861998 2 2a a b 2 20 2 a -0.08489532 2 20 2 a 2 2a a b 0.08120964 2 2a 2 2 2 ab a 0 0.07602484 2 2a 2 2 2 00 a 2 -0.06759262 2 2a a a 2 20 2 b 0.06258496 2 aa 2 b 2 2a a b 0.06156334 2 2b 2 2 a a0 2 a -0.06152894 2 0a 2 2 2 20 a 2 -0.06150634 2 a2 2 2 2 20 a 0 0.06115035 2 20 2 a a 20 2 2 0.05986192 2 22 2 a a 20 2 0 0.05863744 2 22 2 a 2 b0 a a -0.05635702 2 2a 2 2 2 02 a 0 -0.05618971 a 2a 2 b 2 2a 2 0 0.05365194 2 ba 2 a 2 2b a a 0.05320679 Energy: -294.64061454 ********************************************************************************************************************************** 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 * 28.70 3.48 25.09 0.01 REAL TIME * 32.51 SEC DISK USED * 3.19 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 390 conf 670 CSFs N elec internal: 36606 conf 88770 CSFs N-1 el internal: 76788 conf 358740 CSFs N-2 el internal: 44177 conf 350834 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 1.18 sec, npass= 1 Memory used: 2.46 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.78963690 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.57D-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= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34714417 Zeroth-order valence energy: -23.23917560 Zeroth-order total energy: -158.72864506 First-order energy: -136.06099184 Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.83 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 1.07552367 -0.02265710 -294.81229400 -0.02265710 -0.93132207 0.76D-01 0.17D+00 5.52 2 1 1 1.24364305 -1.00486170 -295.79449860 -0.98220460 0.00120171 0.18D-03 0.17D-03 14.41 3 1 1 1.24333111 -1.00568574 -295.79532264 -0.00082404 -0.00075349 0.26D-05 0.40D-06 23.26 4 1 1 1.24340776 -1.00571499 -295.79535189 -0.00002925 0.00000524 0.24D-07 0.79D-08 32.13 5 1 1 1.24340907 -1.00571545 -295.79535235 -0.00000046 -0.00000547 0.41D-09 0.66D-10 40.96 6 1 1 1.24340955 -1.00571559 -295.79535249 -0.00000014 0.00000002 0.67D-11 0.12D-11 49.81 Energies without level shift correction: 6 1 1 1.24340955 -0.93269273 -295.72232962 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00443391 0.00199946 Space S -0.19126880 0.07485744 Space P -0.73699001 0.16655265 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.6% S 16.1% 14.2% P 0.3% 57.2% 0.5% Initialization: 5.6% Other: 2.5% Total CPU: 49.8 seconds ===================================== gnormi= 1.00199946 gnorms= 0.07485744 gnormp= 0.16655265 gnorm= 1.24340955 ecorri= -0.00443391 ecorrs= -0.19126880 ecorrp= -0.73699001 ecorr= -1.00571559 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9218052 22222/222\222/022\ 0.1936040 222220222022220222 -0.1719538 222222222222200220 -0.1399407 2222/0222\2222/22\ 0.1309583 2222/\2222222/\220 0.0855547 2222//2222222\\220 0.0815684 22222/222/222\022\ -0.0537740 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 0.00199946 -0.00443391 0.99615341 Singles 0.07485744 -0.19126876 -0.41248738 Pairs 0.16655265 -0.73698999 -1.58938162 Total 1.24340955 -0.93269266 -1.00571559 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.78963690 Nuclear energy 212.85767471 Kinetic energy 295.04079928 One electron energy -820.52115867 Two electron energy 311.86813147 Virial quotient -1.00255745 Correlation energy -1.00571559 !RSPT2 STATE 1.1 Energy -295.795352487931 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> -295.603444588572 Correlation energy -1.01189623 !RSPT3 STATE 1.1 Energy -295.801533124444 ********************************************************************************************************************************** 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 * 562.03 533.32 3.48 25.09 0.01 REAL TIME * 571.43 SEC DISK USED * 3.19 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 8 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 350 conf 870 CSFs N elec internal: 36126 conf 140454 CSFs N-1 el internal: 75260 conf 650084 CSFs N-2 el internal: 40780 conf 679513 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: 17 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.64061454 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.61D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 650084 Number of internal configurations: 17616 Number of singly external configurations: 24148670 Number of doubly external configurations: 1820790 Total number of contracted configurations: 25987076 Total number of uncontracted configurations: 3899236061 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D+00 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34714417 Zeroth-order valence energy: -22.55169318 Zeroth-order total energy: -158.04116264 First-order energy: -136.59945190 Diagonal Coupling coefficients finished. Storage:16343186 words, CPU-Time: 0.98 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1078797 words, CPU-time: 0.01 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 1.10392567 -0.03117770 -294.67179224 -0.03117770 -0.96858064 0.10D+00 0.17D+00 5.20 2 1 1 1.27414073 -1.05162336 -295.69223790 -1.02044566 0.00177225 0.35D-03 0.15D-03 21.48 3 1 1 1.27396090 -1.05262793 -295.69324247 -0.00100457 -0.00088165 0.47D-05 0.53D-06 37.76 4 1 1 1.27404979 -1.05266320 -295.69327774 -0.00003527 0.00001299 0.72D-07 0.96D-08 54.02 5 1 1 1.27405421 -1.05266464 -295.69327918 -0.00000145 -0.00000773 0.17D-08 0.11D-09 70.24 6 1 1 1.27405484 -1.05266483 -295.69327937 -0.00000018 0.00000018 0.48D-10 0.25D-11 86.41 7 1 1 1.27405495 -1.05266486 -295.69327940 -0.00000003 -0.00000011 0.17D-11 0.54D-13 102.55 Energies without level shift correction: 7 1 1 1.27405495 -0.97044837 -295.61106291 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00501115 0.00303069 Space S -0.23186995 0.10267640 Space P -0.73356726 0.16834786 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.3% S 13.7% 22.3% P 0.2% 57.7% 0.3% Initialization: 1.5% Other: 2.1% Total CPU: 102.5 seconds ===================================== gnormi= 1.00303069 gnorms= 0.10267640 gnormp= 0.16834786 gnorm= 1.27405495 ecorri= -0.00501115 ecorrs= -0.23186995 ecorrp= -0.73356726 ecorr= -1.05266486 Reference coefficients greater than 0.0500000 ============================================= 22222/2222222202/0 0.8714758 22222/222222//022\ 0.2006188 222/2022222222022/ 0.1469076 22222022/22222/220 0.1276050 22222/2220222202/2 -0.1196298 22222/2222222/\2/0 0.1008763 2222/02222222202/2 -0.0986751 22222/222222/\022/ -0.0968714 222220222/2222/2/\ 0.0937726 2222//222\2222/2/\ 0.0831665 22222/22/\2222022/ -0.0784245 22222/22//2222022\ 0.0722676 22222/2222222\/2/0 0.0722619 22222/2222222002/2 -0.0675929 22220/2222222202/2 -0.0615064 2222/22222222202/0 0.0611502 22222/222222\/022/ 0.0610414 2222/22222222\/2/0 0.0609282 222220222/22/20222 0.0598624 222222222/22/20220 0.0586376 22222/2222222022/0 -0.0561895 222/2/222\2222/220 0.0534354 222222222/222\02// -0.0522871 RESULTS FOR STATE 1.8 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00303069 -0.00501115 1.04179345 Singles 0.10267640 -0.23186995 -0.50302800 Pairs 0.16834786 -0.73356726 -1.59143031 Total 1.27405495 -0.97044837 -1.05266486 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.64061454 Nuclear energy 212.85767471 Kinetic energy 294.96218860 One electron energy -820.29686637 Two electron energy 311.74591227 Virial quotient -1.00247859 Correlation energy -1.05266486 !RSPT2 STATE 1.8 Energy -295.693279396404 Properties without orbital relaxation: !RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.8|H|1.8> -295.450232594826 Correlation energy -1.03149790 !RSPT3 STATE 1.8 Energy -295.672112438652 ********************************************************************************************************************************** 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 * 1440.76 878.74 533.32 3.48 25.09 0.01 REAL TIME * 1461.00 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 -294.78963690 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.57D-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= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34714417 Zeroth-order valence energy: -15.88584723 Zeroth-order total energy: -151.37531669 First-order energy: -143.41432021 Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.67 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 1.07035363 -0.02110609 -294.81074299 -0.02110609 -0.92440779 0.70D-01 0.17D+00 3.69 2 1 1 1.23752288 -0.99620472 -295.78584162 -0.97509863 0.00112299 0.15D-03 0.15D-03 12.55 3 1 1 1.23718561 -0.99694248 -295.78657938 -0.00073776 -0.00068690 0.20D-05 0.33D-06 21.33 4 1 1 1.23725552 -0.99696867 -295.78660556 -0.00002618 0.00000413 0.15D-07 0.61D-08 30.10 5 1 1 1.23725634 -0.99696896 -295.78660586 -0.00000030 -0.00000457 0.23D-09 0.45D-10 38.85 6 1 1 1.23725672 -0.99696907 -295.78660597 -0.00000011 0.00000000 0.31D-11 0.74D-12 47.63 Energies without level shift correction: 6 1 1 1.23725672 -0.92579206 -295.71542895 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00429472 0.00185947 Space S -0.18600591 0.06979068 Space P -0.73549143 0.16560657 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.5% S 16.6% 14.7% P 0.3% 59.6% 0.5% Initialization: 2.4% Other: 2.5% Total CPU: 47.6 seconds ===================================== gnormi= 1.00185947 gnorms= 0.06979068 gnormp= 0.16560657 gnorm= 1.23725672 ecorri= -0.00429472 ecorrs= -0.18600591 ecorrp= -0.73549143 ecorr= -0.99696907 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9218052 22222/222\222/022\ 0.1936040 222220222022220222 -0.1719538 222222222222200220 -0.1399407 2222/0222\2222/22\ 0.1309583 2222/\2222222/\220 0.0855547 2222//2222222\\220 0.0815684 22222/222/222\022\ -0.0537740 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 0.00185947 -0.00429472 0.98771921 Singles 0.06979068 -0.18600588 -0.40061291 Pairs 0.16560657 -0.73549141 -1.58407537 Total 1.23725672 -0.92579201 -0.99696907 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.78963690 Nuclear energy 212.85767471 Kinetic energy 295.04245466 One electron energy -820.52769117 Two electron energy 311.88341049 Virial quotient -1.00252218 Correlation energy -0.99696907 !RSPT2 STATE 1.1 Energy -295.786605970841 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> -295.607774466397 Correlation energy -1.01224618 !RSPT3 STATE 1.1 Energy -295.801883081455 ********************************************************************************************************************************** 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 * 1971.00 530.24 878.74 533.32 3.48 25.09 0.01 REAL TIME * 1996.62 SEC DISK USED * 3.19 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 8 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 350 conf 870 CSFs N elec internal: 36126 conf 140454 CSFs N-1 el internal: 75260 conf 650084 CSFs N-2 el internal: 40780 conf 679513 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: 17 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.64061454 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.61D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 650084 Number of internal configurations: 17616 Number of singly external configurations: 24148670 Number of doubly external configurations: 1820790 Total number of contracted configurations: 25987076 Total number of uncontracted configurations: 3899236061 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D+00 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34714417 Zeroth-order valence energy: -15.47823075 Zeroth-order total energy: -150.96770020 First-order energy: -143.67291434 Diagonal Coupling coefficients finished. Storage:16343186 words, CPU-Time: 1.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1078797 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 1.08704916 -0.02611475 -294.66672929 -0.02611475 -0.94846976 0.87D-01 0.17D+00 5.11 2 1 1 1.25380915 -1.02543136 -295.66604590 -0.99931661 0.00150215 0.22D-03 0.13D-03 21.31 3 1 1 1.25346121 -1.02619009 -295.66680463 -0.00075873 -0.00071593 0.24D-05 0.33D-06 37.52 4 1 1 1.25353548 -1.02621801 -295.66683255 -0.00002793 0.00000764 0.24D-07 0.50D-08 53.73 5 1 1 1.25353682 -1.02621847 -295.66683301 -0.00000046 -0.00000509 0.39D-09 0.43D-10 69.88 6 1 1 1.25353721 -1.02621859 -295.66683313 -0.00000012 0.00000007 0.73D-11 0.68D-12 86.05 Energies without level shift correction: 6 1 1 1.25353721 -0.95015742 -295.59077196 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00449539 0.00226433 Space S -0.21733369 0.08621732 Space P -0.72832834 0.16505556 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.6% S 13.6% 22.1% P 0.2% 57.4% 0.3% Initialization: 1.8% Other: 2.1% Total CPU: 86.0 seconds ===================================== gnormi= 1.00226433 gnorms= 0.08621732 gnormp= 0.16505556 gnorm= 1.25353721 ecorri= -0.00449539 ecorrs= -0.21733369 ecorrp= -0.72832834 ecorr= -1.02621859 Reference coefficients greater than 0.0500000 ============================================= 22222/2222222202/0 0.8714758 22222/222222//022\ 0.2006188 222/2022222222022/ 0.1469076 22222022/22222/220 0.1276050 22222/2220222202/2 -0.1196298 22222/2222222/\2/0 0.1008763 2222/02222222202/2 -0.0986751 22222/222222/\022/ -0.0968714 222220222/2222/2/\ 0.0937726 2222//222\2222/2/\ 0.0831665 22222/22/\2222022/ -0.0784245 22222/22//2222022\ 0.0722676 22222/2222222\/2/0 0.0722619 22222/2222222002/2 -0.0675929 22220/2222222202/2 -0.0615064 2222/22222222202/0 0.0611502 22222/222222\/022/ 0.0610414 2222/22222222\/2/0 0.0609282 222220222/22/20222 0.0598624 222222222/22/20220 0.0586376 22222/2222222022/0 -0.0561895 222/2/222\2222/220 0.0534354 222222222/222\02// -0.0522871 RESULTS FOR STATE 1.8 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00226433 -0.00449539 1.01650801 Singles 0.08621732 -0.21733365 -0.46946295 Pairs 0.16505556 -0.72832832 -1.57326365 Total 1.25353721 -0.95015736 -1.02621859 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.64061454 Nuclear energy 212.85767471 Kinetic energy 294.94823693 One electron energy -820.32963425 Two electron energy 311.80512642 Virial quotient -1.00243635 Correlation energy -1.02621859 !RSPT2 STATE 1.8 Energy -295.666833125319 Properties without orbital relaxation: !RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.8|H|1.8> -295.463680421570 Correlation energy -1.03174368 !RSPT3 STATE 1.8 Energy -295.672358222755 ********************************************************************************************************************************** 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 * 2814.96 843.96 530.24 878.74 533.32 3.48 25.09 0.01 REAL TIME * 2850.32 SEC DISK USED * 3.19 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -295.672358222755 RS3 RS3 RS3 RS3 MULTI -295.67235822 -295.80188308 -295.67211244 -295.80153312 -294.64061454 ********************************************************************************************************************************** Molpro calculation terminated