Working directory : /state/partition4/1196858/molpro.0I53I3kJ6g/ Global scratch directory : /state/partition4/1196858/molpro.0I53I3kJ6g/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition4/1196858/molpro.0I53I3kJ6g/ 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= 0.00 sec ***,pyridine, CASPT3(8,8)/aug-cc-pVTZ 1A1,2A1(n,3s) calculation memory,2000,m file,2,pyrid_sa2cas8_avtz_a1.wfu GEOMTYP=xyz BOHR GEOMETRY={ 11 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 -2.66451139 C 0.00000000 2.25494985 -1.32069889 C 0.00000000 -2.25494985 -1.32069889 C 0.00000000 2.15398594 1.30669632 C 0.00000000 -2.15398594 1.30669632 N 0.00000000 0.00000000 2.62778932 H 0.00000000 0.00000000 -4.70641516 H 0.00000000 4.05768507 -2.27625442 H 0.00000000 -4.05768507 -2.27625442 H 0.00000000 3.88059079 2.40341581 H 0.00000000 -3.88059079 2.40341581} BASIS=AVTZ INT {MULTI occ,12,4,7,2 closed,10,0,7,0 wf,42,1,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,1,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,0 state,1,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.10 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * pyridine, CASPT3(8,8)/aug-cc-pVTZ 1A1,2A1(n,3s) calculation 64 bit serial version DATE: 28-Jan-22 TIME: 16:03:03 ********************************************************************************************************************************** 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 pyrid_sa2cas8_avtz_a1.wfu assigned. Implementation=df Size= 20.59 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 _ZUNIT = BOHR _NELEC = 42.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = -0.98477442 -1.66804530 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.86903606 _HOMO = 1.40000000 _EHOMO = -0.34532764 _LUMO = 3.20000000 _ELUMO = 0.11721144 _ENERGY(1:2) = -246.84464191 -246.60934633 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 206.52197735 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 28-Nov-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PYRIDINE/molpro.xml _PGROUP = C2v _TIME = 14:26:26 _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) = 6.75819690 6.75819690 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -2.21266632 -2.21266632 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = 0.27932278 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.59 500 610 700 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 * 0.20 SEC DISK USED * 32.08 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 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 C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 -2.664511390 2 C 6.00 0.000000000 2.254949850 -1.320698890 3 C 6.00 0.000000000 -2.254949850 -1.320698890 4 C 6.00 0.000000000 2.153985940 1.306696320 5 C 6.00 0.000000000 -2.153985940 1.306696320 6 N 7.00 0.000000000 0.000000000 2.627789320 7 H 1.00 0.000000000 0.000000000 -4.706415160 8 H 1.00 0.000000000 4.057685070 -2.276254420 9 H 1.00 0.000000000 -4.057685070 -2.276254420 10 H 1.00 0.000000000 3.880590790 2.403415810 11 H 1.00 0.000000000 -3.880590790 2.403415810 Bond lengths in Bohr (Angstrom) 1-2 2.625001116 1-3 2.625001116 1-7 2.041903770 2-4 2.629334384 2-8 2.040328563 ( 1.389090769) ( 1.389090769) ( 1.080528942) ( 1.391383836) ( 1.079695378) 3- 5 2.629334384 3- 9 2.040328563 4- 6 2.526844306 4-10 2.045472549 5- 6 2.526844306 ( 1.391383836) ( 1.079695378) ( 1.337148422) ( 1.082417458) ( 1.337148422) 5-11 2.045472549 ( 1.082417458) Bond angles 1-2-4 118.59171816 1-2-8 121.28142159 1-3-5 118.59171816 1-3-9 121.28142159 2- 1- 3 118.41527602 2- 1- 7 120.79236199 2- 4- 6 123.72246587 2- 4-10 120.22259829 3- 1- 7 120.79236199 3- 5- 6 123.72246587 3- 5-11 120.22259829 4- 2- 8 120.12686024 4- 6- 5 116.95635590 5- 3- 9 120.12686024 6- 4-10 116.05493584 6- 5-11 116.05493584 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 537 NUMBER OF SYMMETRY AOS: 473 NUMBER OF CONTRACTIONS: 391 ( 141A1 + 73B1 + 119B2 + 58A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 29 ( 13A1 + 4B1 + 10B2 + 2A2 ) NUCLEAR REPULSION ENERGY 206.52197735 Eigenvalues of metric 1 0.230E-05 0.392E-05 0.919E-05 0.107E-04 0.190E-04 0.316E-04 0.592E-04 0.676E-04 2 0.269E-03 0.130E-02 0.160E-02 0.237E-02 0.291E-02 0.333E-02 0.510E-02 0.557E-02 3 0.448E-05 0.685E-05 0.884E-05 0.118E-04 0.142E-04 0.242E-04 0.424E-04 0.927E-04 4 0.599E-03 0.113E-02 0.177E-02 0.208E-02 0.339E-02 0.408E-02 0.502E-02 0.812E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 4082.369 MB (compressed) written to integral file ( 59.1%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 749159450. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 24 SEGMENT LENGTH: 31999143 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 863758659. AND WROTE 737798674. INTEGRALS IN 2123 RECORDS. CPU TIME: 14.93 SEC, REAL TIME: 19.79 SEC SORT2 READ 737798674. AND WROTE 749159450. INTEGRALS IN 15573 RECORDS. CPU TIME: 8.04 SEC, REAL TIME: 10.45 SEC FILE SIZES: FILE 1: 4115.9 MBYTE, FILE 4: 8904.5 MBYTE, TOTAL: 13020.4 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 3562.15 500 700 610 900 950 970 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 20.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 63.70 63.57 0.01 REAL TIME * 74.57 SEC DISK USED * 12.15 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: 17 ( 10 0 7 0 ) Number of active orbitals: 8 ( 2 4 0 2 ) Number of external orbitals: 366 ( 129 69 112 56 ) State symmetry 1 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1 Number of states: 2 Number of CSFs: 492 (1284 determinants, 4900 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 0.50000 Number of orbital rotations: 2740 ( 20 closed/active, 2074 closed/virtual, 0 active/active, 646 active/virtual ) Total number of variables: 5308 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 14 26 0 -246.72699412 -246.72699412 -0.00000000 0.00002680 0.00000001 0.00000001 0.81E-06 8.95 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.45E-08) Final energy: -246.72699412 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 6 1 s 0.99910 2.1 2.00000 0.00000 4 1 s 1.00075 3.1 2.00000 0.00000 1 1 s 0.99287 4.1 2.00000 0.00000 2 1 s 0.99273 5.1 2.00000 0.00000 2 4 s -0.26811 4 2 s 0.53329 6 2 s 0.68158 8 3 s 0.36333 10 3 s -0.33440 6.1 2.00000 0.00000 1 2 s 0.58003 2 2 s 0.61322 6 2 s -0.33168 7.1 2.00000 0.00000 1 2 s -0.48539 2 2 s 0.25158 2 1 pz 0.36272 4 2 s 0.43208 4 1 pz -0.27331 4 1 py 0.27113 6 2 s -0.28284 7 1 s -0.29942 10 1 s 0.26954 8.1 2.00000 0.00000 1 1 pz -0.35131 2 1 py 0.30829 4 1 pz 0.34293 4 1 py 0.34445 7 1 s 0.37744 8 1 s 0.30586 8 3 s -0.32154 10 1 s 0.49601 9.1 2.00000 0.00000 2 2 s 0.31245 2 4 s 0.27316 2 5 s 0.25161 2 1 py 0.45361 4 2 s -0.29834 4 1 py -0.27746 8 1 s 0.67708 10 1 s -0.44020 10.1 2.00000 0.00000 1 4 s -0.27546 1 1 pz 0.57420 2 1 pz -0.41430 4 1 pz 0.39486 7 1 s -0.62369 7 3 s 0.33478 10 1 s 0.28972 11.1 1.00000 0.00000 2 1 pz 0.25676 4 1 pz -0.28284 6 2 s 0.37018 6 1 pz 0.80935 12.1 1.00000 0.00000 1 4 s 0.32164 1 5 s 1.43096 1 3 pz -0.35890 1 3 d0 0.35344 2 4 s 0.68033 2 3 d1- 0.36426 4 4 s 0.36964 4 5 s 0.86896 4 3 pz 0.73335 4 3 py 0.54568 4 4 pz 0.28222 4 4 py 0.82225 4 3 d1- 0.41597 6 5 s 1.11444 7 3 s -1.40953 7 4 s -0.29169 8 3 s 0.68602 8 4 s -0.28884 10 3 s -2.07628 10 4 s -1.70351 1.2 1.00000 0.00000 1 1 px 0.36015 2 1 px 0.47693 4 1 px 0.42742 6 1 px 0.33448 2.2 1.00000 0.00000 1 1 px -0.42536 2 1 px -0.33947 4 1 px 0.30603 6 1 px 0.61904 3.2 1.00000 0.00000 1 1 px 0.56729 2 1 px -0.28932 4 1 px -0.58212 6 1 px 0.76817 4.2 1.00000 0.00000 1 1 px -0.65021 2 1 px 0.88226 4 1 px -0.60914 6 1 px 0.50968 1.3 2.00000 0.00000 4 1 s 1.00060 2.3 2.00000 0.00000 2 1 s 1.00035 3.3 2.00000 0.00000 2 2 s 0.58008 4 2 s 0.69743 4.3 2.00000 0.00000 1 1 py -0.28586 2 2 s -0.57193 4 2 s 0.41733 4 1 pz 0.34395 6 1 py 0.41184 8 1 s -0.33148 8 3 s 0.29802 10 1 s 0.26214 5.3 2.00000 0.00000 1 1 py -0.40660 2 1 pz 0.51551 4 1 py 0.39737 4 1 pz -0.41893 6 1 py -0.43495 6.3 2.00000 0.00000 2 4 s 0.27853 2 1 py 0.40665 2 1 pz -0.38143 4 4 s 0.28185 4 1 py 0.42307 4 1 pz 0.42084 8 1 s 0.49512 10 1 s 0.52723 10 3 s -0.27226 7.3 2.00000 0.00000 1 1 py -0.46117 2 1 py 0.56982 4 1 py -0.40781 6 1 py 0.28862 8 1 s 0.52782 10 1 s -0.49029 10 3 s 0.27978 1.4 1.00000 0.00000 2 1 px 0.60327 4 1 px 0.62826 2.4 1.00000 0.00000 2 1 px -0.81487 4 1 px 0.82471 CI Coefficients of symmetry 1 ============================= 20 2200 20 0.92889970 0.01924667 ab 2200 20 -0.01770831 0.65749899 ba 2200 20 0.01770831 -0.65749899 20 2200 02 -0.14106844 -0.00462216 20 2020 20 -0.14090632 -0.00138842 20 2ab0 20 -0.10531582 -0.02943036 20 2ba0 20 0.10531582 0.02943036 ab 2ba0 20 0.00517496 -0.09971749 ba 2ab0 20 0.00517496 -0.09971749 ab 2200 02 0.00252020 -0.09889144 ba 2200 02 -0.00252020 0.09889144 20 2aa0 bb 0.08938239 0.00362147 20 2bb0 aa 0.08938239 0.00362147 ab 2020 20 0.00270166 -0.08598293 ba 2020 20 -0.00270166 0.08598293 20 2ab0 ab -0.07139544 -0.00207302 20 2ba0 ba -0.07139544 -0.00207302 20 baab 20 -0.06056730 -0.00161668 20 abba 20 -0.06056730 -0.00161668 20 a20a bb 0.05945842 0.00174775 20 b20b aa 0.05945842 0.00174775 ab 2aa0 bb -0.00152942 0.05695879 ba 2bb0 aa 0.00152942 -0.05695879 bb 2aa0 20 -0.00127383 0.05200806 aa 2bb0 20 -0.00127383 0.05200806 Energy: -246.84464192 -246.60934632 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -246.844641920382 Nuclear energy 206.52197735 Kinetic energy 247.18532226 One electron energy -743.18624469 Two electron energy 289.81962542 Virial ratio 1.99862176 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.98477466 Dipole moment /Debye 0.00000000 0.00000000 -2.50288358 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -246.609346319690 Nuclear energy 206.52197735 Kinetic energy 245.78004351 One electron energy -736.25486227 Two electron energy 283.12353860 Virial ratio 2.00337417 !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.66803973 Dipole moment /Debye 0.00000000 0.00000000 -4.23945643 State-averaged charge density matrix saved on record 2141.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMZ|1.1> -0.984774658688 au = -2.502883577029 Debye !MCSCF expec <2.1|DMZ|2.1> -1.668039734751 au = -4.239456429049 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMZ|2.1> 0.279322350246 au = 0.709920098939 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.67278 6 1 s 0.99910 2.1 2.00000 -11.31756 4 1 s 1.00075 3.1 2.00000 -11.28456 1 1 s 0.99287 4.1 2.00000 -11.27745 2 1 s 0.99273 5.1 2.00000 -1.32463 2 4 s -0.26811 4 2 s 0.53329 6 2 s 0.68158 8 3 s 0.36333 10 3 s -0.33440 6.1 2.00000 -1.13044 1 2 s 0.58003 2 2 s 0.61322 6 2 s -0.33168 7.1 2.00000 -0.89631 1 2 s -0.48539 2 2 s 0.25158 2 1 pz 0.36272 4 2 s 0.43208 4 1 pz -0.27331 4 1 py 0.27113 6 2 s -0.28284 7 1 s -0.29942 10 1 s 0.26954 8.1 2.00000 -0.75696 1 1 pz -0.35131 2 1 py 0.30829 4 1 pz 0.34293 4 1 py 0.34445 7 1 s 0.37744 8 1 s 0.30586 8 3 s -0.32154 10 1 s 0.49601 9.1 2.00000 -0.68864 2 2 s 0.31245 2 4 s 0.27316 2 5 s 0.25161 2 1 py 0.45361 4 2 s -0.29834 4 1 py -0.27746 8 1 s 0.67708 10 1 s -0.44020 10.1 2.00000 -0.59981 1 4 s -0.27546 1 1 pz 0.57420 2 1 pz -0.41430 4 1 pz 0.39486 7 1 s -0.62369 7 3 s 0.33478 10 1 s 0.28972 11.1 1.49905 -0.41047 2 1 pz 0.25688 4 1 pz -0.28310 6 2 s 0.36981 6 1 pz 0.80921 12.1 0.49928 0.00978 1 4 s 0.32159 1 5 s 1.43142 1 3 pz -0.35911 1 3 d0 0.35297 2 4 s 0.67978 2 3 d1- 0.36406 4 4 s 0.36949 4 5 s 0.86882 4 3 pz 0.73296 4 3 py 0.54531 4 4 pz 0.28207 4 4 py 0.82225 4 3 d1- 0.41599 6 5 s 1.11493 7 3 s -1.40877 7 4 s -0.29164 8 3 s 0.68535 8 4 s -0.28891 10 3 s -2.07551 10 4 s -1.70345 1.2 1.95142 -0.59266 2 1 px 0.33209 4 1 px 0.49985 6 1 px 0.53012 2.2 1.89654 -0.42338 1 1 px -0.51180 2 1 px -0.48742 6 1 px 0.47733 3.2 0.11547 0.08993 1 1 px 0.65128 2 1 px -0.39885 4 1 px -0.50474 6 1 px 0.68450 4.2 0.03981 0.36434 1 1 px -0.57285 2 1 px 0.83537 4 1 px -0.67954 6 1 px 0.60625 1.3 2.00000 -11.31759 4 1 s 1.00060 2.3 2.00000 -11.27757 2 1 s 1.00035 3.3 2.00000 -1.07891 2 2 s 0.58008 4 2 s 0.69743 4.3 2.00000 -0.90677 1 1 py -0.28586 2 2 s -0.57193 4 2 s 0.41733 4 1 pz 0.34395 6 1 py 0.41184 8 1 s -0.33148 8 3 s 0.29802 10 1 s 0.26214 5.3 2.00000 -0.70962 1 1 py -0.40660 2 1 pz 0.51551 4 1 py 0.39737 4 1 pz -0.41893 6 1 py -0.43495 6.3 2.00000 -0.63724 2 4 s 0.27853 2 1 py 0.40665 2 1 pz -0.38143 4 4 s 0.28185 4 1 py 0.42307 4 1 pz 0.42084 8 1 s 0.49512 10 1 s 0.52723 10 3 s -0.27226 7.3 2.00000 -0.56021 1 1 py -0.46117 2 1 py 0.56982 4 1 py -0.40781 6 1 py 0.28862 8 1 s 0.52782 10 1 s -0.49029 10 3 s 0.27978 1.4 1.90655 -0.37819 2 1 px 0.60587 4 1 px 0.62562 2.4 0.09188 0.11972 2 1 px -0.81294 4 1 px 0.82671 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 2200 20 0.92590480 0.01194563 ab 2200 20 -0.01334326 0.65928665 ba 2200 20 0.01334326 -0.65928665 20 2200 02 -0.14080314 -0.00353328 20 2020 20 -0.12706056 0.00091196 20 2ab0 20 -0.09989097 -0.02714194 20 2ba0 20 0.09989097 0.02714194 ab 2200 02 0.00185566 -0.09903571 ba 2200 02 -0.00185566 0.09903571 ab 2020 20 0.00217347 -0.08894418 ba 2020 20 -0.00217347 0.08894418 20 2aa0 bb 0.08591993 0.00321960 20 2bb0 aa 0.08591993 0.00321960 ab 2ba0 20 0.00438647 -0.07422965 ba 2ab0 20 0.00438647 -0.07422965 20 2ab0 ab -0.06940517 -0.00131586 20 2ba0 ba -0.06940517 -0.00131586 20 a2b0 20 -0.06781136 -0.01307321 20 b2a0 20 0.06781136 0.01307321 ab 2aa0 bb -0.00104172 0.05422783 ba 2bb0 aa 0.00104172 -0.05422783 20 0220 20 -0.05394456 -0.00158936 20 a20a bb 0.05391592 0.00128303 20 b20b aa 0.05391592 0.00128303 20 baab 20 -0.05365132 -0.00028108 20 abba 20 -0.05365132 -0.00028108 Energy: -246.84464192 -246.60934632 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3709.94 500 700 610 900 950 970 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 20.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 79.47 15.76 63.57 0.01 REAL TIME * 96.55 SEC DISK USED * 12.15 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: 7 Maximum number of spin couplings: 132 Reference space: 331 conf 492 CSFs N elec internal: 64027 conf 188412 CSFs N-1 el internal: 66521 conf 319020 CSFs N-2 el internal: 31518 conf 225460 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 0 5 0 ) Number of active orbitals: 8 ( 2 4 0 2 ) Number of external orbitals: 366 ( 129 69 112 56 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 5.95 sec, npass= 1 Memory used: 7.93 MW Number of p-space configurations: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -246.84464192 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 319020 Number of internal configurations: 47788 Number of singly external configurations: 26536048 Number of doubly external configurations: 6133474 Total number of contracted configurations: 32717310 Total number of uncontracted configurations: 4058965964 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.46D-01 FXMAX= 0.35D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35639242 Zeroth-order valence energy: -20.03208560 Zeroth-order total energy: -121.86650066 First-order energy: -124.97814126 Diagonal Coupling coefficients finished. Storage:26702127 words, CPU-Time: 1.59 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1644963 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 1.07266558 -0.02179967 -246.86644159 -0.02179967 -0.86623437 0.73D-01 0.17D+00 22.78 2 1 1 1.24240895 -0.92129681 -247.76593873 -0.89949713 0.00423458 0.72D-03 0.56D-03 75.89 3 1 1 1.23466025 -0.92152604 -247.76616796 -0.00022923 -0.00171505 0.25D-04 0.70D-05 125.50 4 1 1 1.23510744 -0.92170700 -247.76634892 -0.00018096 0.00017301 0.99D-06 0.29D-06 184.12 5 1 1 1.23508443 -0.92170167 -247.76634359 0.00000533 -0.00003755 0.52D-07 0.12D-07 236.23 6 1 1 1.23508802 -0.92170283 -247.76634475 -0.00000116 0.00000624 0.30D-08 0.67D-09 290.07 7 1 1 1.23508778 -0.92170275 -247.76634467 0.00000007 -0.00000135 0.19D-09 0.38D-10 340.97 Energies without level shift correction: 7 1 1 1.23508778 -0.85117642 -247.69581834 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00454433 0.00207474 Space S -0.16637869 0.06785414 Space P -0.68025339 0.16515890 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.9% S 7.1% 5.5% P 0.1% 80.0% 0.4% Initialization: 3.1% Other: 1.0% Total CPU: 341.0 seconds ===================================== gnormi= 1.00207474 gnorms= 0.06785414 gnormp= 0.16515890 gnorm= 1.23508778 ecorri= -0.00454433 ecorrs= -0.16637869 ecorrp= -0.68025339 ecorr= -0.92170275 Reference coefficients greater than 0.0500000 ============================================= 2222222022002222220 0.9259048 222222202//022222\\ 0.1488181 222222202/\02222220 -0.1412672 2222222022002222202 -0.1408033 2222222020202222220 -0.1270603 22222220/2\02222220 -0.0958996 22222220/20/22222\\ 0.0933846 22222220/\/\2222220 0.0894555 2222222002202222220 -0.0539452 222222202/\022222/\ -0.0528903 22222220/2/022222\\ 0.0518645 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 0.00207474 -0.00454433 0.91186138 Singles 0.06785414 -0.16637890 -0.36032905 Pairs 0.16515890 -0.68025352 -1.47323508 Total 1.23508778 -0.85117675 -0.92170275 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.84464192 Nuclear energy 206.52197735 Kinetic energy 247.34878859 One electron energy -741.99798600 Two electron energy 287.70966398 Virial quotient -1.00168813 Correlation energy -0.92170275 !RSPT2 STATE 1.1 Energy -247.766344673477 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.85869747 Dipole moment /Debye 0.00000000 0.00000000 -2.18244830 !RSPT expec <1.1|H|1.1> -247.609804278585 Correlation energy -0.94504299 !RSPT3 STATE 1.1 Energy -247.789684911046 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3709.94 500 700 610 900 950 970 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 20.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 1576.16 1496.68 15.76 63.57 0.01 REAL TIME * 1603.79 SEC DISK USED * 12.15 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 331 conf 492 CSFs N elec internal: 64027 conf 188412 CSFs N-1 el internal: 66521 conf 319020 CSFs N-2 el internal: 31518 conf 225460 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 0 5 0 ) Number of active orbitals: 8 ( 2 4 0 2 ) Number of external orbitals: 366 ( 129 69 112 56 ) 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: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -246.60934632 1 -246.84464192 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.69D-03 Number of N-2 electron functions: 361 Number of N-1 electron functions: 319020 Number of internal configurations: 47788 Number of singly external configurations: 26536048 Number of doubly external configurations: 6133474 Total number of contracted configurations: 32717310 Total number of uncontracted configurations: 4058965964 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.46D-01 FXMAX= 0.35D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35639242 Zeroth-order valence energy: -23.71762821 Zeroth-order total energy: -125.55204328 First-order energy: -121.05730304 Diagonal Coupling coefficients finished. Storage:26702127 words, CPU-Time: 1.55 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1644963 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 2 1.08051025 -0.02415307 -246.63349939 -0.02415307 -0.81690307 0.81D-01 0.15D+00 36.49 2 1 2 1.23991087 -0.90810061 -247.51744693 -0.88394753 -0.00165822 0.58D-03 0.23D-03 88.21 3 1 2 1.24619536 -0.91161745 -247.52096377 -0.00351684 -0.00105651 0.17D-04 0.15D-05 139.74 4 1 2 1.24656116 -0.91175185 -247.52109817 -0.00013441 -0.00003835 0.24D-05 0.82D-07 191.22 5 1 2 1.24661640 -0.91176980 -247.52111612 -0.00001795 -0.00001892 0.15D-06 0.77D-08 244.71 6 1 2 1.24662826 -0.91177349 -247.52111981 -0.00000369 -0.00000145 0.37D-07 0.77D-09 298.01 7 1 2 1.24663249 -0.91177477 -247.52112109 -0.00000129 -0.00000097 0.26D-08 0.12D-09 358.23 8 1 2 1.24663377 -0.91177516 -247.52112148 -0.00000038 -0.00000013 0.65D-09 0.13D-10 414.99 9 1 2 1.24663425 -0.91177530 -247.52112162 -0.00000015 -0.00000009 0.46D-10 0.22D-11 476.91 Energies without level shift correction: 9 1 2 1.24663425 -0.83778503 -247.44713135 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01008145 0.00687770 Space S -0.18913474 0.08243915 Space P -0.63856883 0.15731740 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.7% S 7.4% 5.8% P 0.1% 78.2% 0.4% Initialization: 0.5% Other: 1.0% Total CPU: 476.9 seconds ===================================== gnormi= 1.00687770 gnorms= 0.08243915 gnormp= 0.15731740 gnorm= 1.24663425 ecorri= -0.01008145 ecorrs= -0.18913474 ecorrp= -0.63856883 ecorr= -0.91177530 Reference coefficients greater than 0.0500000 ============================================= 222222/\22002222220 0.9323722 222222/\22002222202 -0.1400575 222222/\20202222220 -0.1257859 222222/\2//022222\\ 0.1257565 222222/\2/\02222220 0.1043088 222222/\/20/22222\\ 0.0952448 222222/\/\/\2222220 0.0896469 222222//2\\02222220 0.0764720 222222/\2/\022222/\ -0.0647311 222222/\/2\02222220 0.0632450 222222/\220022222/\ 0.0539431 222222/\22202222200 -0.0536269 222222/\2/0\2222220 0.0505971 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00687770 -0.01008145 0.88983163 Singles 0.08243915 -0.18913470 -0.41167690 Pairs 0.15731740 -0.63856882 -1.38993003 Total 1.24663425 -0.83778497 -0.91177530 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.60934632 Nuclear energy 206.52197735 Kinetic energy 246.68586142 One electron energy -736.58212412 Two electron energy 282.53902515 Virial quotient -1.00338593 Correlation energy -0.91177530 !RSPT2 STATE 2.1 Energy -247.521121621475 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.72247591 Dipole moment /Debye 0.00000000 0.00000000 -4.37781033 !RSPT expec <2.1|H|2.1> -247.350984834515 Correlation energy -0.92455200 !RSPT3 STATE 2.1 Energy -247.533898321632 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3709.94 500 700 610 900 950 970 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 20.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 3211.78 1635.62 1496.68 15.76 63.57 0.01 REAL TIME * 3250.65 SEC DISK USED * 12.15 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: 7 Maximum number of spin couplings: 132 Reference space: 331 conf 492 CSFs N elec internal: 64027 conf 188412 CSFs N-1 el internal: 66521 conf 319020 CSFs N-2 el internal: 31518 conf 225460 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 0 5 0 ) Number of active orbitals: 8 ( 2 4 0 2 ) Number of external orbitals: 366 ( 129 69 112 56 ) 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: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -246.84464192 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 319020 Number of internal configurations: 47788 Number of singly external configurations: 26536048 Number of doubly external configurations: 6133474 Total number of contracted configurations: 32717310 Total number of uncontracted configurations: 4058965964 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.46D-01 FXMAX= 0.35D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35639242 Zeroth-order valence energy: -12.65585320 Zeroth-order total energy: -114.49026827 First-order energy: -132.35437365 Diagonal Coupling coefficients finished. Storage:26702127 words, CPU-Time: 1.65 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1644963 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 1.06587474 -0.01976242 -246.86440434 -0.01976242 -0.85905306 0.66D-01 0.17D+00 14.82 2 1 1 1.23625199 -0.91350898 -247.75815090 -0.89374655 0.00345684 0.47D-03 0.51D-03 66.45 3 1 1 1.22848068 -0.91345185 -247.75809377 0.00005713 -0.00147198 0.13D-04 0.48D-05 117.91 4 1 1 1.22893181 -0.91362052 -247.75826244 -0.00016867 0.00012435 0.36D-06 0.16D-06 168.46 5 1 1 1.22890766 -0.91361413 -247.75825605 0.00000639 -0.00002604 0.15D-07 0.48D-08 219.80 6 1 1 1.22891137 -0.91361527 -247.75825719 -0.00000114 0.00000360 0.63D-09 0.22D-09 271.70 7 1 1 1.22891107 -0.91361518 -247.75825710 0.00000009 -0.00000072 0.31D-10 0.94D-11 322.62 Energies without level shift correction: 7 1 1 1.22891107 -0.84494186 -247.68958378 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00442334 0.00195120 Space S -0.16140379 0.06259097 Space P -0.67911472 0.16436890 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.1% S 7.6% 5.7% P 0.1% 81.3% 0.4% Initialization: 0.8% Other: 1.1% Total CPU: 322.6 seconds ===================================== gnormi= 1.00195120 gnorms= 0.06259097 gnormp= 0.16436890 gnorm= 1.22891107 ecorri= -0.00442334 ecorrs= -0.16140379 ecorrp= -0.67911472 ecorr= -0.91361518 Reference coefficients greater than 0.0500000 ============================================= 2222222022002222220 0.9259048 222222202//022222\\ 0.1488181 222222202/\02222220 -0.1412672 2222222022002222202 -0.1408033 2222222020202222220 -0.1270603 22222220/2\02222220 -0.0958996 22222220/20/22222\\ 0.0933846 22222220/\/\2222220 0.0894555 2222222002202222220 -0.0539452 222222202/\022222/\ -0.0528903 22222220/2/022222\\ 0.0518645 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 0.00195120 -0.00442334 0.90404963 Singles 0.06259097 -0.16140388 -0.34904412 Pairs 0.16436890 -0.67911479 -1.46862069 Total 1.22891107 -0.84494201 -0.91361518 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.84464192 Nuclear energy 206.52197735 Kinetic energy 247.40042789 One electron energy -742.13811115 Two electron energy 287.85787670 Virial quotient -1.00144636 Correlation energy -0.91361518 !RSPT2 STATE 1.1 Energy -247.758257100874 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.87818608 Dipole moment /Debye 0.00000000 0.00000000 -2.23198017 !RSPT expec <1.1|H|1.1> -247.613011600565 Correlation energy -0.94425815 !RSPT3 STATE 1.1 Energy -247.788900068280 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3709.94 500 700 610 900 950 970 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 20.60 500 610 700 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 * 4746.59 1534.81 1635.62 1496.68 15.76 63.57 0.01 REAL TIME * 4794.61 SEC DISK USED * 12.15 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 331 conf 492 CSFs N elec internal: 64027 conf 188412 CSFs N-1 el internal: 66521 conf 319020 CSFs N-2 el internal: 31518 conf 225460 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 0 5 0 ) Number of active orbitals: 8 ( 2 4 0 2 ) Number of external orbitals: 366 ( 129 69 112 56 ) 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: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -246.60934632 1 -246.84464192 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.69D-03 Number of N-2 electron functions: 361 Number of N-1 electron functions: 319020 Number of internal configurations: 47788 Number of singly external configurations: 26536048 Number of doubly external configurations: 6133474 Total number of contracted configurations: 32717310 Total number of uncontracted configurations: 4058965964 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.46D-01 FXMAX= 0.35D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35639242 Zeroth-order valence energy: -16.57993228 Zeroth-order total energy: -118.41434735 First-order energy: -128.19499897 Diagonal Coupling coefficients finished. Storage:26702127 words, CPU-Time: 1.54 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1644963 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 2 1.07050967 -0.02115290 -246.63049922 -0.02115290 -0.80548564 0.71D-01 0.15D+00 36.20 2 1 2 1.22671352 -0.89217180 -247.50151812 -0.87101890 -0.00190158 0.32D-03 0.20D-03 89.73 3 1 2 1.23243302 -0.89528201 -247.50462833 -0.00311021 -0.00087976 0.55D-05 0.82D-06 143.87 4 1 2 1.23271882 -0.89538093 -247.50472725 -0.00009892 -0.00003848 0.12D-06 0.23D-07 214.26 5 1 2 1.23274040 -0.89538766 -247.50473398 -0.00000674 -0.00001035 0.48D-08 0.46D-09 291.70 6 1 2 1.23274300 -0.89538844 -247.50473476 -0.00000078 -0.00000076 0.22D-09 0.26D-10 344.09 7 1 2 1.23274348 -0.89538858 -247.50473490 -0.00000014 -0.00000020 0.11D-10 0.90D-12 398.20 Energies without level shift correction: 7 1 2 1.23274348 -0.82556554 -247.43491186 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00918530 0.00542860 Space S -0.18093241 0.07245452 Space P -0.63544784 0.15486036 ===================================== Analysis of CPU times by interactions ===================================== I S P I 7.9% S 6.7% 5.2% P 0.1% 78.3% 0.4% Initialization: 0.6% Other: 0.9% Total CPU: 398.2 seconds ===================================== gnormi= 1.00542860 gnorms= 0.07245452 gnormp= 0.15486036 gnorm= 1.23274348 ecorri= -0.00918530 ecorrs= -0.18093241 ecorrp= -0.63544784 ecorr= -0.89538858 Reference coefficients greater than 0.0500000 ============================================= 222222/\22002222220 0.9323722 222222/\22002222202 -0.1400575 222222/\20202222220 -0.1257859 222222/\2//022222\\ 0.1257565 222222/\2/\02222220 0.1043088 222222/\/20/22222\\ 0.0952448 222222/\/\/\2222220 0.0896469 222222//2\\02222220 0.0764720 222222/\2/\022222/\ -0.0647311 222222/\/2\02222220 0.0632450 222222/\220022222/\ 0.0539431 222222/\22202222200 -0.0536269 222222/\2/0\2222220 0.0505971 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00542860 -0.00918529 0.87546423 Singles 0.07245452 -0.18093238 -0.39246987 Pairs 0.15486036 -0.63544781 -1.37838294 Total 1.23274348 -0.82556548 -0.89538858 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.60934632 Nuclear energy 206.52197735 Kinetic energy 246.62100745 One electron energy -736.46099849 Two electron energy 282.43428624 Virial quotient -1.00358334 Correlation energy -0.89538858 !RSPT2 STATE 2.1 Energy -247.504734900094 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.74937572 Dipole moment /Debye 0.00000000 0.00000000 -4.44617833 !RSPT expec <2.1|H|2.1> -247.358457945800 Correlation energy -0.92346250 !RSPT3 STATE 2.1 Energy -247.532808817000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3709.94 500 700 610 900 950 970 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 20.60 500 610 700 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 * 6301.63 1555.04 1534.81 1635.62 1496.68 15.76 63.57 0.01 REAL TIME * 6359.03 SEC DISK USED * 12.15 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -247.532808817000 RS3 RS3 RS3 RS3 MULTI -247.53280882 -247.78890007 -247.53389832 -247.78968491 -246.60934632 ********************************************************************************************************************************** Molpro calculation terminated