Working directory : /state/partition4/1196824/molpro.sybLkNUiYu/ Global scratch directory : /state/partition4/1196824/molpro.sybLkNUiYu/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition4/1196824/molpro.sybLkNUiYu/ 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 ***,pyridine, CASPT2(6,6)/aug-cc-pVTZ 1A1 and triplet 1A1(pi,pi*),2A1(pi,pi*) calcul memory,2000,m file,2,pyrid_sa3cas6_avtz_3a1.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,11,4,7,2 closed,11,0,7,0 wf,42,1,0 wf,42,1,2 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,1,2} {RS3,shift=0.3 wf,42,1,2 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,2 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, CASPT2(6,6)/aug-cc-pVTZ 1A1 and triplet 1A1(pi,pi*),2A1(pi,p 64 bit serial version DATE: 28-Jan-22 TIME: 15:01:35 ********************************************************************************************************************************** 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_sa3cas6_avtz_3a1.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(2:3) = 0.00000000 0.00000000 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(1:3) = -0.87376662 -0.79785305 -0.90569532 _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(1:3) = -246.85124640 -246.70645438 -246.66355349 _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(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:3) = 1.44086840 1.44086840 1.44086840 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = -2.21266632 -2.21266632 -2.21266632 _TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:3) = -0.00000000 -0.00000000 -0.01740438 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 * 0.13 0.01 REAL TIME * 0.19 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: 15.06 SEC, REAL TIME: 19.92 SEC SORT2 READ 737798674. AND WROTE 749159450. INTEGRALS IN 15573 RECORDS. CPU TIME: 8.19 SEC, REAL TIME: 10.61 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 * 60.46 60.33 0.01 REAL TIME * 70.99 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: 18 ( 11 0 7 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 367 ( 130 69 112 56 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 95 (208 determinants, 400 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=1 Number of states: 2 Number of CSFs: 93 (113 determinants, 225 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.33333 Weight factors for state symmetry 2: 0.33333 0.33333 Number of orbital rotations: 2602 ( 0 closed/active, 2214 closed/virtual, 0 active/active, 388 active/virtual ) Total number of variables: 3036 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 8 8 0 -246.74041809 -246.74041809 -0.00000000 0.00000061 0.00000000 0.00000000 0.44E-06 8.92 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.33E-09) Final energy: -246.74041809 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 6 1 s 0.99902 2.1 2.00000 0.00000 4 1 s 1.00037 3.1 2.00000 0.00000 1 1 s 0.98636 4.1 2.00000 0.00000 2 1 s 0.98588 5.1 2.00000 0.00000 2 2 s 0.26108 2 4 s -0.28547 4 2 s 0.53907 6 2 s 0.64935 8 3 s 0.37835 10 3 s -0.34433 6.1 2.00000 0.00000 1 2 s 0.57909 2 2 s 0.59241 6 2 s -0.36651 7.1 2.00000 0.00000 1 2 s -0.47815 2 2 s 0.26200 2 1 pz 0.35305 4 2 s 0.41502 4 1 pz -0.27063 4 1 py 0.25636 6 2 s -0.30372 7 1 s -0.30727 10 1 s 0.26109 8.1 2.00000 0.00000 1 1 pz -0.34521 2 1 py 0.33949 4 1 pz 0.29230 4 1 py 0.33732 7 1 s 0.36099 8 1 s 0.34856 8 3 s -0.33573 10 1 s 0.44362 9.1 2.00000 0.00000 2 2 s 0.31528 2 4 s 0.25952 2 5 s 0.26068 2 1 py 0.40493 4 2 s -0.32051 4 1 py -0.29082 8 1 s 0.64792 10 1 s -0.47948 10.1 2.00000 0.00000 1 4 s -0.26138 1 1 pz 0.55211 2 1 pz -0.30496 4 1 pz 0.28411 6 1 pz 0.35763 7 1 s -0.59259 7 3 s 0.34305 11.1 2.00000 0.00000 2 1 pz 0.41216 4 1 pz -0.41894 6 2 s 0.27845 6 1 pz 0.69892 10 1 s -0.31035 1.2 1.00000 0.00000 1 1 px 0.28709 2 1 px 0.42964 4 1 px 0.48058 6 1 px 0.37234 2.2 1.00000 0.00000 1 1 px -0.50441 2 1 px -0.38353 4 1 px 0.28705 6 1 px 0.51227 3.2 1.00000 0.00000 1 1 px 0.61663 2 1 px -0.38585 4 1 px -0.42173 6 1 px 0.59536 4.2 1.00000 0.00000 1 1 px -0.50572 2 1 px 0.75534 4 1 px -0.75145 6 1 px 0.55511 1.3 2.00000 0.00000 4 1 s 1.00022 2.3 2.00000 0.00000 2 1 s 0.99996 3.3 2.00000 0.00000 2 2 s 0.61571 4 2 s 0.66550 4.3 2.00000 0.00000 1 1 py -0.29284 2 2 s -0.53677 4 2 s 0.47674 4 1 pz 0.30753 6 1 py 0.37532 8 1 s -0.33623 8 3 s 0.27930 10 1 s 0.30135 5.3 2.00000 0.00000 1 1 py -0.40625 2 1 pz 0.52992 4 1 py 0.36589 4 1 pz -0.46498 6 1 py -0.42639 6.3 2.00000 0.00000 2 4 s 0.29990 2 1 py 0.45381 2 1 pz -0.35127 4 4 s 0.26344 4 1 py 0.39486 4 1 pz 0.38487 8 1 s 0.53066 10 1 s 0.49611 7.3 2.00000 0.00000 1 1 py -0.43164 2 1 py 0.51647 4 1 py -0.46208 6 1 py 0.32005 8 1 s 0.48914 10 1 s -0.53354 10 3 s 0.29465 1.4 1.00000 0.00000 2 1 px 0.61387 4 1 px 0.61566 2.4 1.00000 0.00000 2 1 px -0.71432 4 1 px 0.75181 CI Coefficients of symmetry 1 (Singlet) ======================================= 2200 20 0.93839435 2020 20 -0.15472057 2200 02 -0.14854292 2bb0 aa 0.09471397 2aa0 bb 0.09471397 2ab0 ab -0.08092630 2ba0 ba -0.08092630 abba 20 -0.06622041 baab 20 -0.06622041 a20a bb 0.06176490 b20b aa 0.06176490 Energy: -246.85124640 CI Coefficients of symmetry 1 (Triplet) ======================================= 2200 aa 0.69637294 0.60261489 2aa0 20 -0.61911614 0.68521393 a20a 20 -0.19308217 0.01859220 a2a0 ba -0.00918203 -0.17095407 2a0a ab -0.00811207 -0.14380214 a2b0 aa 0.06975477 0.12816344 2020 aa -0.12748687 -0.04989553 aa20 20 0.04309738 -0.12416136 2aa0 02 0.11832897 -0.05937883 2b0a aa 0.06608153 0.11514366 20aa 20 0.04591978 -0.11366621 b2a0 aa -0.00138152 0.08572005 baab aa -0.07569775 0.00415225 abba aa -0.07100058 -0.06187012 2a0b aa -0.00203529 0.06805245 a02a 20 0.06441467 -0.03737679 a20a 02 0.06422590 -0.00368815 aaaa bb -0.06115256 0.03181353 a2a0 ab -0.05919122 -0.04292942 2a0a ba -0.05593416 -0.03939396 22aa 00 -0.05580677 0.04627412 0220 aa -0.04318187 -0.05301053 0aa0 22 0.03342557 -0.05156505 Energy: -246.70645438 -246.66355350 Results for state 1.1 Singlet ============================= !MCSCF STATE 1.1 Singlet Energy -246.851246398999 Nuclear energy 206.52197735 Kinetic energy 246.62879647 One electron energy -742.06278763 Two electron energy 288.68956388 Virial ratio 2.00090196 !MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -0.87376691 Dipole moment /Debye 0.00000000 0.00000000 -2.22074851 Results for state 1.1 Triplet ============================= !MCSCF STATE 1.1 Triplet Energy -246.706454378430 Nuclear energy 206.52197735 Kinetic energy 247.01305991 One electron energy -741.82158512 Two electron energy 288.59315339 Virial ratio 1.99875875 !MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -0.79785296 Dipole moment /Debye 0.00000000 0.00000000 -2.02780711 Results for state 2.1 Triplet ============================= !MCSCF STATE 2.1 Triplet Energy -246.663553498326 Nuclear energy 206.52197735 Kinetic energy 247.04826645 One electron energy -741.82502629 Two electron energy 288.63949544 Virial ratio 1.99844276 !MCSCF STATE 2.1 Triplet Dipole moment 0.00000000 0.00000000 -0.90569571 Dipole moment /Debye 0.00000000 0.00000000 -2.30189811 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 Singlet|DMZ|1.1 Singlet> -0.873766911380 au = -2.220748506626 Debye !MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -0.797852955581 au = -2.027807114846 Debye !MCSCF expec <2.1 Triplet|DMZ|2.1 Triplet> -0.905695712647 au = -2.301898109349 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.56126 6 1 s 0.99902 2.1 2.00000 -11.25334 4 1 s 1.00037 3.1 2.00000 -11.23792 1 1 s 0.98636 4.1 2.00000 -11.23278 2 1 s 0.98588 5.1 2.00000 -1.25531 2 2 s 0.26108 2 4 s -0.28547 4 2 s 0.53907 6 2 s 0.64935 8 3 s 0.37835 10 3 s -0.34433 6.1 2.00000 -1.08420 1 2 s 0.57909 2 2 s 0.59241 6 2 s -0.36651 7.1 2.00000 -0.85281 1 2 s -0.47815 2 2 s 0.26200 2 1 pz 0.35305 4 2 s 0.41502 4 1 pz -0.27063 4 1 py 0.25636 6 2 s -0.30372 7 1 s -0.30727 10 1 s 0.26109 8.1 2.00000 -0.71634 1 1 pz -0.34521 2 1 py 0.33949 4 1 pz 0.29230 4 1 py 0.33732 7 1 s 0.36099 8 1 s 0.34856 8 3 s -0.33573 10 1 s 0.44362 9.1 2.00000 -0.64910 2 2 s 0.31528 2 4 s 0.25952 2 5 s 0.26068 2 1 py 0.40494 4 2 s -0.32051 4 1 py -0.29082 8 1 s 0.64792 10 1 s -0.47948 10.1 2.00000 -0.57038 1 4 s -0.26138 1 1 pz 0.55211 2 1 pz -0.30496 4 1 pz 0.28411 6 1 pz 0.35763 7 1 s -0.59259 7 3 s 0.34305 11.1 2.00000 -0.41772 2 1 pz 0.41216 4 1 pz -0.41894 6 2 s 0.27845 6 1 pz 0.69892 10 1 s -0.31035 1.2 1.91712 -0.51421 1 1 px 0.25806 2 1 px 0.39329 4 1 px 0.49339 6 1 px 0.42026 2.2 1.60727 -0.33497 1 1 px -0.51237 2 1 px -0.42602 6 1 px 0.48650 3.2 0.40404 0.08306 1 1 px 0.62431 2 1 px -0.39369 4 1 px -0.42646 6 1 px 0.57648 4.2 0.07229 0.37372 1 1 px -0.50395 2 1 px 0.74829 4 1 px -0.75387 6 1 px 0.56395 1.3 2.00000 -11.25336 4 1 s 1.00022 2.3 2.00000 -11.23294 2 1 s 0.99996 3.3 2.00000 -1.02725 2 2 s 0.61571 4 2 s 0.66550 4.3 2.00000 -0.85223 1 1 py -0.29284 2 2 s -0.53677 4 2 s 0.47674 4 1 pz 0.30753 6 1 py 0.37532 8 1 s -0.33623 8 3 s 0.27930 10 1 s 0.30135 5.3 2.00000 -0.65546 1 1 py -0.40625 2 1 pz 0.52992 4 1 py 0.36589 4 1 pz -0.46498 6 1 py -0.42639 6.3 2.00000 -0.59314 2 4 s 0.29990 2 1 py 0.45381 2 1 pz -0.35127 4 4 s 0.26344 4 1 py 0.39486 4 1 pz 0.38487 8 1 s 0.53066 10 1 s 0.49611 7.3 2.00000 -0.51422 1 1 py -0.43164 2 1 py 0.51647 4 1 py -0.46208 6 1 py 0.32005 8 1 s 0.48914 10 1 s -0.53354 10 3 s 0.29465 1.4 1.60263 -0.30245 2 1 px 0.61592 4 1 px 0.61349 2.4 0.39664 0.09998 2 1 px -0.71255 4 1 px 0.75358 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 (Singlet) ======================================= 2200 20 0.93858127 2020 20 -0.15281127 2200 02 -0.14879678 2aa0 bb 0.09369152 2bb0 aa 0.09369152 2ab0 ab -0.08049666 2ba0 ba -0.08049666 baab 20 -0.06485276 abba 20 -0.06485276 b20b aa 0.06127101 a20a bb 0.06127101 Energy: -246.85124640 CI Coefficients of symmetry 1 (Triplet) ======================================= 2200 aa 0.69726874 0.60356777 2aa0 20 -0.61544546 0.68192223 a20a 20 -0.19153569 0.01906114 a2a0 ba -0.00865792 -0.16867169 2a0a ab -0.00755412 -0.14359133 aa20 20 0.05204608 -0.13466426 2020 aa -0.12570145 -0.05002598 2aa0 02 0.11784151 -0.05930026 a2b0 aa 0.05695528 0.11635586 20aa 20 0.04758509 -0.11487835 2b0a aa 0.06134479 0.11018061 b2a0 aa 0.01160870 0.09398307 baab aa -0.07444934 0.00264950 2a0b aa 0.00195486 0.07240909 abba aa -0.06781911 -0.05769379 a02a 20 0.06454177 -0.03920986 a20a 02 0.06379589 -0.00378578 aaaa bb -0.06115256 0.03181353 a2a0 ab -0.05990606 -0.04166724 a2a0 20 -0.05851650 0.03166025 22aa 00 -0.05597582 0.04635432 2a0a ba -0.05574553 -0.03899837 0220 aa -0.04533721 -0.05339762 0aa0 22 0.03234085 -0.05033493 Energy: -246.70645438 -246.66355350 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3698.34 500 700 610 900 950 970 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 * 76.66 16.20 60.33 0.01 REAL TIME * 91.38 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: 6 Maximum number of spin couplings: 42 Reference space: 77 conf 95 CSFs N elec internal: 8673 conf 17815 CSFs N-1 el internal: 11646 conf 40362 CSFs N-2 el internal: 7608 conf 40722 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 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 367 ( 130 69 112 56 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 6.08 sec, npass= 1 Memory used: 7.17 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -246.85124640 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.49D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions: 40362 Number of internal configurations: 7705 Number of singly external configurations: 2778668 Number of doubly external configurations: 5521730 Total number of contracted configurations: 8308103 Total number of uncontracted configurations: 736778066 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.27D-02 FXMAX= 0.27D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35622044 Zeroth-order valence energy: -20.68947742 Zeroth-order total energy: -122.52372051 First-order energy: -124.32752589 Diagonal Coupling coefficients finished. Storage: 4067578 words, CPU-Time: 0.11 seconds. Energy denominators for pairs finished in 0 passes. Storage: 531330 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 1.06181597 -0.01854479 -246.86979119 -0.01854479 -0.84611518 0.62D-01 0.17D+00 9.75 2 1 1 1.23422351 -0.91728028 -247.76852667 -0.89873548 0.00127179 0.50D-04 0.12D-03 14.42 3 1 1 1.23343470 -0.91750414 -247.76875054 -0.00022387 -0.00035513 0.61D-06 0.12D-06 18.86 4 1 1 1.23348217 -0.91751998 -247.76876637 -0.00001583 0.00000492 0.82D-09 0.22D-08 23.25 5 1 1 1.23348104 -0.91751963 -247.76876603 0.00000035 -0.00000124 0.18D-10 0.40D-11 27.67 6 1 1 1.23348119 -0.91751967 -247.76876607 -0.00000004 0.00000002 0.42D-13 0.99D-13 31.92 Energies without level shift correction: 6 1 1 1.23348119 -0.84747531 -247.69872171 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00440361 0.00205415 Space S -0.14966127 0.06072516 Space P -0.69341043 0.17070188 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.3% S 6.3% 3.6% P 0.3% 56.0% 2.5% Initialization: 27.3% Other: 1.6% Total CPU: 31.9 seconds ===================================== gnormi= 1.00205415 gnorms= 0.06072516 gnormp= 0.17070188 gnorm= 1.23348119 ecorri= -0.00440361 ecorrs= -0.14966127 ecorrp= -0.69341043 ecorr= -0.91751967 Reference coefficients greater than 0.0500000 ============================================= 222222222002222220 0.9385812 22222222//022222\\ 0.1622786 222222220202222220 -0.1528110 222222222002222202 -0.1487972 2222222/\/\2222220 0.1117219 2222222/20/22222\\ 0.1061247 22222222/\022222/\ -0.0673012 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 0.00205415 -0.00440361 0.90798451 Singles 0.06072516 -0.14966127 -0.32406173 Pairs 0.17070188 -0.69341042 -1.50144244 Total 1.23348119 -0.84747530 -0.91751967 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.85124640 Nuclear energy 206.52197735 Kinetic energy 247.15675182 One electron energy -741.56982298 Two electron energy 287.27907956 Virial quotient -1.00247622 Correlation energy -0.91751967 !RSPT2 STATE 1.1 Energy -247.768766068304 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.86869877 Dipole moment /Debye 0.00000000 0.00000000 -2.20786742 !RSPT expec <1.1|H|1.1> -247.612929099909 Correlation energy -0.93952128 !RSPT3 STATE 1.1 Energy -247.790767678636 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3698.34 500 700 610 900 950 970 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 * 207.20 130.54 16.20 60.33 0.01 REAL TIME * 225.01 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 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 57 conf 93 CSFs N elec internal: 8473 conf 26757 CSFs N-1 el internal: 11022 conf 67806 CSFs N-2 el internal: 5952 conf 70818 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 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 367 ( 130 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -246.70645438 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.51D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions: 67806 Number of internal configurations: 11583 Number of singly external configurations: 4650828 Number of doubly external configurations: 5521730 Total number of contracted configurations: 10184141 Total number of uncontracted configurations: 1280731280 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.41D-02 FXMAX= 0.38D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35622044 Zeroth-order valence energy: -20.13222749 Zeroth-order total energy: -121.96647058 First-order energy: -124.73998379 Diagonal Coupling coefficients finished. Storage: 4483431 words, CPU-Time: 0.13 seconds. Energy denominators for pairs finished in 0 passes. Storage: 614749 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 1.06017902 -0.01805371 -246.72450808 -0.01805371 -0.83900934 0.60D-01 0.18D+00 1.96 2 1 1 1.23722704 -0.91229210 -247.61874648 -0.89423839 0.00066351 0.63D-04 0.10D-03 9.01 3 1 1 1.23700486 -0.91262151 -247.61907589 -0.00032942 -0.00028091 0.67D-06 0.19D-06 15.98 4 1 1 1.23706924 -0.91264244 -247.61909682 -0.00002092 0.00000257 0.22D-08 0.32D-08 23.00 5 1 1 1.23706933 -0.91264246 -247.61909684 -0.00000002 -0.00000117 0.45D-10 0.12D-10 30.17 Energies without level shift correction: 5 1 1 1.23706933 -0.84152166 -247.54797604 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00395824 0.00197879 Space S -0.13673852 0.05969407 Space P -0.70082490 0.17539647 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.8% S 7.6% 7.6% P 0.3% 75.5% 2.2% Initialization: 1.4% Other: 1.8% Total CPU: 30.2 seconds ===================================== gnormi= 1.00197879 gnorms= 0.05969407 gnormp= 0.17539647 gnorm= 1.23706933 ecorri= -0.00395824 ecorrs= -0.13673852 ecorrp= -0.70082490 ecorr= -0.91264246 Reference coefficients greater than 0.0500000 ============================================= 2222222220022222// 0.6972692 22222222//02222220 -0.6154450 2222222/20/2222220 -0.1915355 2222222202022222// -0.1257016 22222222//02222202 0.1178414 2222222/\/\22222// 0.1079030 2222222////22222\\ -0.0789474 22222222/0/22222\/ -0.0713584 2222222/2/022222/\ -0.0691737 2222222/02/2222220 0.0645416 2222222/20/2222202 0.0637957 2222222/2/02222220 -0.0585162 222222222//2222200 -0.0559758 2222222//202222220 0.0520459 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 0.00197879 -0.00395824 0.90405692 Singles 0.05969407 -0.13673852 -0.29658981 Pairs 0.17539647 -0.70082490 -1.52010956 Total 1.23706933 -0.84152166 -0.91264246 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.70645438 Nuclear energy 206.52197735 Kinetic energy 247.55230172 One electron energy -741.39769873 Two electron energy 287.25662454 Virial quotient -1.00026982 Correlation energy -0.91264246 !RSPT2 STATE 1.1 Energy -247.619096836573 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.80252295 Dipole moment /Debye 0.00000000 0.00000000 -2.03967628 !RSPT expec <1.1|H|1.1> -247.457723471548 Correlation energy -0.92937221 !RSPT3 STATE 1.1 Energy -247.635826584099 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3698.34 500 700 610 900 950 970 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 * 383.78 176.58 130.54 16.20 60.33 0.01 REAL TIME * 404.41 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 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 57 conf 93 CSFs N elec internal: 8473 conf 26757 CSFs N-1 el internal: 11022 conf 67806 CSFs N-2 el internal: 5952 conf 70818 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 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 367 ( 130 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -246.66355350 1 -246.70645438 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.60D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 67806 Number of internal configurations: 11583 Number of singly external configurations: 4650828 Number of doubly external configurations: 5521730 Total number of contracted configurations: 10184141 Total number of uncontracted configurations: 1280731280 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.65D-02 FXMAX= 0.29D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35622044 Zeroth-order valence energy: -20.09751757 Zeroth-order total energy: -121.93176066 First-order energy: -124.73179284 Diagonal Coupling coefficients finished. Storage: 4483431 words, CPU-Time: 0.13 seconds. Energy denominators for pairs finished in 0 passes. Storage: 614749 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 1.07282972 -0.02184892 -246.68540241 -0.02184892 -0.85782614 0.73D-01 0.18D+00 3.66 2 1 2 1.25075454 -0.93458282 -247.59813632 -0.91273390 0.00090250 0.71D-04 0.12D-03 10.64 3 1 2 1.25037486 -0.93490863 -247.59846213 -0.00032581 -0.00031964 0.10D-05 0.23D-06 17.59 4 1 2 1.25044062 -0.93493031 -247.59848381 -0.00002168 0.00000396 0.34D-08 0.50D-08 24.55 5 1 2 1.25044051 -0.93493027 -247.59848377 0.00000004 -0.00000147 0.95D-10 0.23D-10 31.41 Energies without level shift correction: 5 1 2 1.25044051 -0.85979812 -247.52335162 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00402057 0.00202155 Space S -0.15205990 0.07198942 Space P -0.70371764 0.17642953 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.1% S 7.3% 7.2% P 0.3% 71.1% 2.1% Initialization: 1.3% Other: 1.6% Total CPU: 31.4 seconds ===================================== gnormi= 1.00202155 gnorms= 0.07198942 gnormp= 0.17642953 gnorm= 1.25044051 ecorri= -0.00402057 ecorrs= -0.15205990 ecorrp= -0.70371764 ecorr= -0.93493027 Reference coefficients greater than 0.0500000 ============================================= 22222222//02222220 0.6819224 2222222220022222// 0.6035677 2222222/2/022222\/ -0.2235899 22222222/0/22222/\ -0.1658053 2222222//202222220 -0.1346642 222222220//2222220 -0.1148785 22222222/0/22222\/ -0.1063839 2222222/\/\22222// 0.0674357 22222222//02222202 -0.0593001 22222222//022222\/ 0.0552310 2222222022022222// -0.0533973 22222220//02222222 -0.0503347 2222222202022222// -0.0500259 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 0.00202155 -0.00402057 0.92618649 Singles 0.07198942 -0.15205992 -0.33069487 Pairs 0.17642953 -0.70371766 -1.53042190 Total 1.25044051 -0.85979814 -0.93493027 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.66355350 Nuclear energy 206.52197735 Kinetic energy 247.53131748 One electron energy -741.29834797 Two electron energy 287.17788685 Virial quotient -1.00027134 Correlation energy -0.93493027 !RSPT2 STATE 2.1 Energy -247.598483771572 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.88347017 Dipole moment /Debye 0.00000000 0.00000000 -2.24541010 !RSPT expec <2.1|H|2.1> -247.417481207903 Correlation energy -0.94274204 !RSPT3 STATE 2.1 Energy -247.606295540438 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3698.34 500 700 610 900 950 970 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 * 561.60 177.82 176.58 130.54 16.20 60.33 0.01 REAL TIME * 584.56 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: 6 Maximum number of spin couplings: 42 Reference space: 77 conf 95 CSFs N elec internal: 8673 conf 17815 CSFs N-1 el internal: 11646 conf 40362 CSFs N-2 el internal: 7608 conf 40722 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 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 367 ( 130 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -246.85124640 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.49D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions: 40362 Number of internal configurations: 7705 Number of singly external configurations: 2778668 Number of doubly external configurations: 5521730 Total number of contracted configurations: 8308103 Total number of uncontracted configurations: 736778066 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.27D-02 FXMAX= 0.27D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35622044 Zeroth-order valence energy: -13.30697995 Zeroth-order total energy: -115.14122304 First-order energy: -131.71002335 Diagonal Coupling coefficients finished. Storage: 4067578 words, CPU-Time: 0.11 seconds. Energy denominators for pairs finished in 0 passes. Storage: 531330 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 1.05835110 -0.01750533 -246.86875173 -0.01750533 -0.84125388 0.58D-01 0.17D+00 1.48 2 1 1 1.22977083 -0.91112576 -247.76237216 -0.89362043 0.00121734 0.44D-04 0.11D-03 6.04 3 1 1 1.22901438 -0.91133226 -247.76257866 -0.00020650 -0.00033360 0.52D-06 0.11D-06 10.65 4 1 1 1.22905883 -0.91134704 -247.76259344 -0.00001478 0.00000446 0.71D-09 0.19D-08 15.22 5 1 1 1.22905780 -0.91134672 -247.76259312 0.00000032 -0.00000112 0.14D-10 0.34D-11 19.74 6 1 1 1.22905794 -0.91134676 -247.76259316 -0.00000004 0.00000002 0.34D-13 0.76D-13 24.25 Energies without level shift correction: 6 1 1 1.22905794 -0.84262938 -247.69387578 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00429187 0.00193637 Space S -0.14627635 0.05736220 Space P -0.69206115 0.16975937 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.2% S 8.4% 4.8% P 0.3% 76.0% 3.5% Initialization: 1.6% Other: 2.1% Total CPU: 24.2 seconds ===================================== gnormi= 1.00193637 gnorms= 0.05736220 gnormp= 0.16975937 gnorm= 1.22905794 ecorri= -0.00429187 ecorrs= -0.14627635 ecorrp= -0.69206115 ecorr= -0.91134676 Reference coefficients greater than 0.0500000 ============================================= 222222222002222220 0.9385812 22222222//022222\\ 0.1622786 222222220202222220 -0.1528110 222222222002222202 -0.1487972 2222222/\/\2222220 0.1117219 2222222/20/22222\\ 0.1061247 22222222/\022222/\ -0.0673012 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 0.00193637 -0.00429187 0.90206299 Singles 0.05736220 -0.14627635 -0.31641071 Pairs 0.16975937 -0.69206114 -1.49699904 Total 1.22905794 -0.84262936 -0.91134676 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.85124640 Nuclear energy 206.52197735 Kinetic energy 247.15856308 One electron energy -741.59194586 Two electron energy 287.30737535 Virial quotient -1.00244390 Correlation energy -0.91134676 !RSPT2 STATE 1.1 Energy -247.762593158958 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.86990261 Dipole moment /Debye 0.00000000 0.00000000 -2.21092707 !RSPT expec <1.1|H|1.1> -247.615619624394 Correlation energy -0.93945898 !RSPT3 STATE 1.1 Energy -247.790705375437 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3698.34 500 700 610 900 950 970 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 * 684.22 122.62 177.82 176.58 130.54 16.20 60.33 0.01 REAL TIME * 709.34 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 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 57 conf 93 CSFs N elec internal: 8473 conf 26757 CSFs N-1 el internal: 11022 conf 67806 CSFs N-2 el internal: 5952 conf 70818 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 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 367 ( 130 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -246.70645438 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.51D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions: 67806 Number of internal configurations: 11583 Number of singly external configurations: 4650828 Number of doubly external configurations: 5521730 Total number of contracted configurations: 10184141 Total number of uncontracted configurations: 1280731280 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.41D-02 FXMAX= 0.38D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35622044 Zeroth-order valence energy: -13.06743231 Zeroth-order total energy: -114.90167541 First-order energy: -131.80477897 Diagonal Coupling coefficients finished. Storage: 4483431 words, CPU-Time: 0.13 seconds. Energy denominators for pairs finished in 0 passes. Storage: 614749 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 1.05072656 -0.01521797 -246.72167235 -0.01521797 -0.82524893 0.51D-01 0.17D+00 1.97 2 1 1 1.22394925 -0.89442451 -247.60087889 -0.87920655 0.00063746 0.45D-04 0.81D-04 8.99 3 1 1 1.22370490 -0.89468615 -247.60114052 -0.00026163 -0.00023738 0.41D-06 0.12D-06 16.01 4 1 1 1.22375484 -0.89470230 -247.60115668 -0.00001615 0.00000209 0.90D-09 0.17D-08 22.79 5 1 1 1.22375465 -0.89470223 -247.60115661 0.00000007 -0.00000085 0.17D-10 0.44D-11 29.54 Energies without level shift correction: 5 1 1 1.22375465 -0.82757584 -247.53403022 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00368390 0.00169176 Space S -0.12827384 0.05028062 Space P -0.69561810 0.17178227 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.9% S 7.7% 7.7% P 0.3% 75.1% 2.2% Initialization: 1.4% Other: 1.8% Total CPU: 29.5 seconds ===================================== gnormi= 1.00169176 gnorms= 0.05028062 gnormp= 0.17178227 gnorm= 1.22375465 ecorri= -0.00368390 ecorrs= -0.12827384 ecorrp= -0.69561810 ecorr= -0.89470223 Reference coefficients greater than 0.0500000 ============================================= 2222222220022222// 0.6972692 22222222//02222220 -0.6154450 2222222/20/2222220 -0.1915355 2222222202022222// -0.1257016 22222222//02222202 0.1178414 2222222/\/\22222// 0.1079030 2222222////22222\\ -0.0789474 22222222/0/22222\/ -0.0713584 2222222/2/022222/\ -0.0691737 2222222/02/2222220 0.0645416 2222222/20/2222202 0.0637957 2222222/2/02222220 -0.0585162 222222222//2222200 -0.0559758 2222222//202222220 0.0520459 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 0.00169176 -0.00368389 0.88673682 Singles 0.05028062 -0.12827384 -0.27735679 Pairs 0.17178227 -0.69561810 -1.50408227 Total 1.22375465 -0.82757583 -0.89470223 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.70645438 Nuclear energy 206.52197735 Kinetic energy 247.55087329 One electron energy -741.42818308 Two electron energy 287.30504911 Virial quotient -1.00020312 Correlation energy -0.89470223 !RSPT2 STATE 1.1 Energy -247.601156612544 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.80275164 Dipole moment /Debye 0.00000000 0.00000000 -2.04025752 !RSPT expec <1.1|H|1.1> -247.463787227146 Correlation energy -0.92678975 !RSPT3 STATE 1.1 Energy -247.633244127141 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3698.34 500 700 610 900 950 970 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 RS3 MULTI INT RESTART CPU TIMES * 858.83 174.60 122.62 177.82 176.58 130.54 16.20 60.33 0.01 REAL TIME * 886.31 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 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 57 conf 93 CSFs N elec internal: 8473 conf 26757 CSFs N-1 el internal: 11022 conf 67806 CSFs N-2 el internal: 5952 conf 70818 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 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 367 ( 130 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -246.66355350 1 -246.70645438 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.60D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 67806 Number of internal configurations: 11583 Number of singly external configurations: 4650828 Number of doubly external configurations: 5521730 Total number of contracted configurations: 10184141 Total number of uncontracted configurations: 1280731280 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.65D-02 FXMAX= 0.29D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35622044 Zeroth-order valence energy: -13.04402896 Zeroth-order total energy: -114.87827205 First-order energy: -131.78528144 Diagonal Coupling coefficients finished. Storage: 4483431 words, CPU-Time: 0.13 seconds. Energy denominators for pairs finished in 0 passes. Storage: 614749 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 1.05791077 -0.01737323 -246.68092673 -0.01737323 -0.84061761 0.58D-01 0.17D+00 3.57 2 1 2 1.23186974 -0.91171027 -247.57526377 -0.89433704 0.00082308 0.49D-04 0.89D-04 10.32 3 1 2 1.23147251 -0.91194839 -247.57550189 -0.00023812 -0.00025632 0.48D-06 0.13D-06 17.10 4 1 2 1.23152404 -0.91196515 -247.57551864 -0.00001675 0.00000277 0.10D-08 0.20D-08 23.84 5 1 2 1.23152358 -0.91196500 -247.57551850 0.00000014 -0.00000096 0.19D-10 0.55D-11 30.59 6 1 2 1.23152380 -0.91196506 -247.57551856 -0.00000006 0.00000001 0.63D-13 0.12D-12 37.42 Energies without level shift correction: 6 1 2 1.23152380 -0.84250793 -247.50606142 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00372995 0.00171357 Space S -0.14057869 0.05724929 Space P -0.69819928 0.17256094 ===================================== Analysis of CPU times by interactions ===================================== I S P I 7.4% S 7.4% 7.5% P 0.2% 72.6% 2.2% Initialization: 1.1% Other: 1.6% Total CPU: 37.4 seconds ===================================== gnormi= 1.00171357 gnorms= 0.05724929 gnormp= 0.17256094 gnorm= 1.23152380 ecorri= -0.00372995 ecorrs= -0.14057869 ecorrp= -0.69819928 ecorr= -0.91196506 Reference coefficients greater than 0.0500000 ============================================= 22222222//02222220 0.6819224 2222222220022222// 0.6035677 2222222/2/022222\/ -0.2235899 22222222/0/22222/\ -0.1658053 2222222//202222220 -0.1346642 222222220//2222220 -0.1148785 22222222/0/22222\/ -0.1063839 2222222/\/\22222// 0.0674357 22222222//02222202 -0.0593001 22222222//022222\/ 0.0552310 2222222022022222// -0.0533973 22222220//02222222 -0.0503347 2222222202022222// -0.0500259 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 0.00171357 -0.00372995 0.90389014 Singles 0.05724929 -0.14057869 -0.30433626 Pairs 0.17256094 -0.69819927 -1.51151895 Total 1.23152380 -0.84250791 -0.91196506 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.66355350 Nuclear energy 206.52197735 Kinetic energy 247.54769420 One electron energy -741.37177449 Two electron energy 287.27427858 Virial quotient -1.00011240 Correlation energy -0.91196506 !RSPT2 STATE 2.1 Energy -247.575518562847 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.89122097 Dipole moment /Debye 0.00000000 0.00000000 -2.26510940 !RSPT expec <2.1|H|2.1> -247.426988288312 Correlation energy -0.94018811 !RSPT3 STATE 2.1 Energy -247.603741605093 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3698.34 500 700 610 900 950 970 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 RS3 RS3 MULTI INT RESTART CPU TIMES * 1041.62 182.79 174.60 122.62 177.82 176.58 130.54 16.20 60.33 0.01 REAL TIME * 1071.69 SEC DISK USED * 12.15 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -247.603741605093 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -247.60374161 -247.63324413 -247.79070538 -247.60629554 -247.63582658 -247.79076768 -246.66355350 ********************************************************************************************************************************** Molpro calculation terminated