Working directory : /state/partition1/1195375/molpro.cC1RgCKsf0/ Global scratch directory : /state/partition1/1195375/molpro.cC1RgCKsf0/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195375/molpro.cC1RgCKsf0/ 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 ***,imidazole, CASPT3(6,9)/aug-cc-pVTZ 1A' and triplet 1A',2A' calculation memory,2000,m file,2,imid_sa3cas9_avtz_3ap.wfu GEOMTYP=xyz BOHR GEOMETRY={ 9 CC3/aug-cc-pVTZ S0 optimised geometry C 0.41662795 2.06006259 0.00000000 C -1.52618386 -1.62343163 0.00000000 C 1.04160471 -1.93007427 0.00000000 N -1.90345764 0.94914956 0.00000000 N 2.24215443 0.38083431 0.00000000 H 0.65501634 4.07748278 0.00000000 H -3.57500545 1.84103166 0.00000000 H -3.06363894 -2.94559167 0.00000000 H 2.08673940 -3.67001102 0.00000000} BASIS=AVTZ INT {MULTI occ,15,9 closed,15,0 wf,36,1,0 wf,36,1,2 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,36,1,0} {RS3,shift=0.3 wf,36,1,2} {RS3,shift=0.3 wf,36,1,2 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,36,1,0} {RS3,shift=0.3,ipea=0.25 wf,36,1,2} {RS3,shift=0.3,ipea=0.25 wf,36,1,2 state,1,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * imidazole, CASPT3(6,9)/aug-cc-pVTZ 1A' and triplet 1A',2A' calculation 64 bit serial version DATE: 15-Jan-22 TIME: 16:44:03 ********************************************************************************************************************************** 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 imid_sa3cas9_avtz_3ap.wfu assigned. Implementation=df Size= 21.04 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _EV = 0.03674932 _ENULL = 0.00000000 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _AMU2AU = 1822.88839000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _JOULE = 0.00000000 _HERTZ = 0.00000000 _HZ = 0.00000000 _PLANCK = 0.00000000 _TOA = 0.52917721 _TOANG = 0.52917721 _TOCM = 0.21947463D+06 CM-1 _TODEBYE = 2.54158000 _TOE = 0.00000000 _TOEV = 27.21138505 _TOHERTZ = 0.65796839D+16 HZ _TOHZ = 0.65796839D+16 HZ _TOK = 0.31577504D+06 K _TOKCAL = 627.50960000 _TOKELVIN = 0.31577504D+06 K _TOKJ = 2625.50000000 _TOKJOULE = 2625.50000000 _TOKG = 0.00000000 _ANG = 1.88972612 _ANGSTROM = 1.88972612 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 36.00000000 _PROGRAM = MULTI _DMX(1:3) = -1.45842181 -1.10792366 -1.48799606 _DMY(1:3) = 0.27695494 -0.07051450 0.15987263 _DMZ(2:3) = 0.00000000 0.00000000 _DMX_SCF = -1.47254901 _DMY_SCF = 0.30669546 _DMZ_SCF = 0.00000000 _HOMO = 3.20000000 _EHOMO = -0.31668185 _LUMO = 16.10000000 _ELUMO = 0.17237525 _ENERGY(1:3) = -224.96892169 -224.80164658 -224.75999350 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 163.50434972 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 16-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/IMIDAZOLE/molpro.xml _PGROUP = Cs _TIME = 21:38:26 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:3) = -0.22404392 -0.22404392 -0.22404392 _DMY_CC(1:3) = 0.85034931 0.85034931 0.85034931 _DMZ_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMX_NUC(1:3) = -1.93371832 -1.93371832 -1.93371832 _DMY_NUC(1:3) = -0.34786102 -0.34786102 -0.34786102 _DMZ_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _TRDMX(1:3) = -0.00000000 -0.00000000 -0.01268499 _TRDMY(1:3) = -0.00000000 -0.00000000 0.33619007 _TRDMZ(1:3) = -0.00000000 -0.00000000 -0.00000000 _XX(1:3) = -21.31705134 -22.51081736 -21.71343494 _YY(1:3) = -17.60918236 -17.72985399 -18.61545948 _ZZ(1:3) = -23.94724350 -23.82183931 -23.95006776 _XY(1:3) = -1.76199235 -1.57214190 -1.10917444 _XZ(1:3) = 0.00000000 0.00000000 0.00000000 _YZ(1:3) = 0.00000000 0.00000000 0.00000000 _QMXX(1:3) = -0.53883841 -1.73497071 -0.43067132 _QMYY(1:3) = 5.02296506 5.43647435 4.21629187 _QMZZ(1:3) = -4.48412665 -3.70150364 -3.78562055 _QMXY(1:3) = -2.64298852 -2.35821284 -1.66376167 _QMXZ(1:3) = 0.00000000 0.00000000 0.00000000 _QMYZ(1:3) = 0.00000000 0.00000000 0.00000000 _QMRR(1:3) = -62.87347719 -64.06251067 -64.27896218 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 21.04 500 610 700 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 * 0.27 SEC DISK USED * 32.53 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 Cs ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.416627950 2.060062590 0.000000000 2 C 6.00 -1.526183860 -1.623431630 0.000000000 3 C 6.00 1.041604710 -1.930074270 0.000000000 4 N 7.00 -1.903457640 0.949149560 0.000000000 5 N 7.00 2.242154430 0.380834310 0.000000000 6 H 1.00 0.655016340 4.077482780 0.000000000 7 H 1.00 -3.575005450 1.841031660 0.000000000 8 H 1.00 -3.063638940 -2.945591670 0.000000000 9 H 1.00 2.086739400 -3.670011020 0.000000000 Bond lengths in Bohr (Angstrom) 1-4 2.572338412 1-5 2.480394030 1-6 2.031455943 2-3 2.586033227 2-4 2.600097976 ( 1.361222866) ( 1.312567995) ( 1.075000190) ( 1.368469850) ( 1.375912595) 2-8 2.027775948 3-5 2.604154008 3-9 2.029701065 4-7 1.894604381 ( 1.073052820) ( 1.378058955) ( 1.074071549) ( 1.002581462) Bond angles 1-4-2 107.24316525 1-4-7 126.33088261 1-5-3 105.15718727 2-3-5 110.64256282 2-3-9 127.80209393 2-4-7 126.42595214 3-2-4 105.15301289 3-2-8 132.49561598 4-1-5 111.80407178 4-1-6 122.32532943 4-2-8 122.35137114 5-1-6 125.87059879 5-3-9 121.55534326 NUCLEAR CHARGE: 36 NUMBER OF PRIMITIVE AOS: 443 NUMBER OF SYMMETRY AOS: 390 NUMBER OF CONTRACTIONS: 322 ( 214A' + 108A" ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" ) NUMBER OF OUTER CORE ORBITALS: 5 ( 5A' + 0A" ) NUMBER OF VALENCE ORBITALS: 24 ( 19A' + 5A" ) NUCLEAR REPULSION ENERGY 163.50434972 Eigenvalues of metric 1 0.688E-05 0.969E-05 0.181E-04 0.233E-04 0.384E-04 0.492E-04 0.515E-04 0.560E-04 2 0.427E-03 0.147E-02 0.239E-02 0.285E-02 0.313E-02 0.365E-02 0.416E-02 0.456E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 3591.897 MB (compressed) written to integral file ( 59.2%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 688174246. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 22 SEGMENT LENGTH: 31996000 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 758711591. AND WROTE 678541704. INTEGRALS IN 1952 RECORDS. CPU TIME: 7.95 SEC, REAL TIME: 11.63 SEC SORT2 READ 678541704. AND WROTE 688174246. INTEGRALS IN 13702 RECORDS. CPU TIME: 6.57 SEC, REAL TIME: 8.89 SEC FILE SIZES: FILE 1: 3624.9 MBYTE, FILE 4: 8187.3 MBYTE, TOTAL: 11812.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 3233.11 500 700 610 900 950 970 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 21.04 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 46.63 46.49 0.01 REAL TIME * 55.87 SEC DISK USED * 11.02 GB ********************************************************************************************************************************** PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019) Number of closed-shell orbitals: 15 ( 15 0 ) Number of active orbitals: 9 ( 0 9 ) Number of external orbitals: 298 ( 199 99 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 2520 (7056 determinants, 7056 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=1 Number of states: 2 Number of CSFs: 3402 (4536 determinants, 4536 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: 3876 ( 0 closed/active, 2985 closed/virtual, 0 active/active, 891 active/virtual ) Total number of variables: 20004 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 37 71 0 -224.84352059 -224.84352059 -0.00000000 0.00002036 0.00000001 0.00000002 0.38E-03 13.31 2 6 4 0 -224.84352059 -224.84352059 -0.00000000 0.00000004 0.00000000 0.00000002 0.27E-06 24.40 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.13E-07) Final energy: -224.84352059 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 0.99922 2.1 2.00000 0.00000 5 1 s 0.99889 3.1 2.00000 0.00000 1 1 s 1.00070 4.1 2.00000 0.00000 2 1 s 1.00006 5.1 2.00000 0.00000 3 1 s 0.99992 6.1 2.00000 0.00000 1 2 s 0.39692 2 2 s 0.29444 3 2 s 0.25337 4 2 s 0.55696 5 2 s 0.38108 7.1 2.00000 0.00000 3 2 s 0.26966 4 2 s -0.55314 5 2 s 0.59922 7 1 s -0.25970 8.1 2.00000 0.00000 1 2 s -0.45305 2 2 s 0.55997 3 2 s 0.48375 9.1 2.00000 0.00000 1 2 s -0.40231 2 2 s -0.32209 3 1 px 0.30601 4 1 px -0.39110 5 2 s 0.25832 5 1 py -0.27078 7 1 s 0.49748 10.1 2.00000 0.00000 1 1 px -0.33995 2 1 px 0.30973 3 2 s 0.45021 4 1 py 0.34510 5 2 s -0.28609 9 1 s 0.34077 11.1 2.00000 0.00000 1 1 py -0.32889 2 1 py 0.31960 4 1 px 0.33233 6 1 s -0.40838 7 1 s -0.30442 8 1 s -0.39166 12.1 2.00000 0.00000 2 1 px -0.48630 3 1 px 0.49979 4 1 px 0.31304 5 1 py -0.25809 7 1 s -0.41284 8 1 s 0.28442 13.1 2.00000 0.00000 1 1 px 0.25991 1 1 py 0.33001 2 1 py 0.47259 4 1 py -0.44705 6 1 s 0.39208 6 3 s -0.26419 8 1 s -0.53249 8 3 s 0.30292 14.1 2.00000 0.00000 1 1 py 0.42385 3 1 py 0.53795 5 1 py -0.43758 6 1 s 0.41267 6 3 s -0.27943 9 1 s -0.56996 9 3 s 0.35416 15.1 2.00000 0.00000 3 1 px -0.25903 5 2 s 0.33546 5 5 s 0.26603 5 1 px 0.73271 1.2 1.00000 0.00000 1 1 pz 0.29334 2 1 pz 0.29614 4 1 pz 0.72771 2.2 1.00000 0.00000 3 1 pz 0.46965 4 1 pz -0.34679 5 1 pz 0.58847 3.2 1.00000 0.00000 1 1 pz -0.50400 2 1 pz 0.56560 3 1 pz 0.40520 5 1 pz -0.30954 4.2 1.00000 0.00000 1 1 pz -0.62149 2 1 pz -0.54414 3 1 pz 0.34871 4 1 pz 0.48679 5 1 pz 0.32215 5.2 1.00000 0.00000 1 1 pz 0.41639 2 1 pz -0.45963 3 1 pz 0.65428 5 1 pz -0.63792 6.2 1.00000 0.00000 4 1 pz 1.47846 4 2 pz -0.25188 4 3 pz -1.08529 7.2 1.00000 0.00000 5 1 pz 1.04660 5 3 pz -0.77329 5 4 pz -0.43996 8.2 1.00000 0.00000 1 1 pz 0.52693 2 1 pz 0.77047 2 3 pz -0.52065 3 1 pz 0.67990 3 3 pz -0.41580 4 1 pz -0.30514 9.2 1.00000 0.00000 1 1 pz 0.34897 2 1 pz -0.56900 4 2 d1+ -0.28920 4 2 d1- -0.57449 4 3 d1- -0.39193 5 1 pz 0.34012 5 3 pz -0.46544 CI Coefficients of symmetry 1 (Singlet) ======================================= 222000000 0.95769066 220200000 -0.12926602 202020000 -0.09503947 220020000 -0.08589281 2abba0000 -0.08030796 2baab0000 -0.08030796 022200000 -0.05047201 Energy: -224.96892123 CI Coefficients of symmetry 1 (Triplet) ======================================= 22aa00000 0.91241920 -0.14643941 22a0a0000 0.12990072 0.78230549 2a2a00000 0.08590040 0.52455541 2a20a0000 0.25014708 -0.03922329 20aa20000 -0.12092674 0.01057198 2aaab0000 -0.01942304 -0.11374245 2aa200000 0.09807011 -0.04349411 20a2a0000 -0.02696530 -0.09328455 2a0a20000 -0.01353137 -0.09087033 2a02a0000 -0.08958577 0.02023970 2aaba0000 0.03119014 0.08847752 220aa0000 0.08668427 -0.04580666 2abaa0000 0.02160280 0.07988067 202aa0000 -0.07722089 0.04889673 a220a0000 0.06965629 0.00942417 a2baa0000 0.01027463 0.06943595 2aa020000 -0.06914593 0.03308848 2baaa0000 -0.03336990 -0.05461575 b2aaa0000 -0.00080828 -0.05025490 Energy: -224.80164596 -224.75999458 Results for state 1.1 Singlet ============================= !MCSCF STATE 1.1 Singlet Energy -224.968921228057 Nuclear energy 163.50434972 Kinetic energy 224.68099099 One electron energy -628.11754591 Two electron energy 239.64427496 Virial ratio 2.00128151 !MCSCF STATE 1.1 Singlet Dipole moment -1.45844071 0.27695891 0.00000000 Dipole moment /Debye -3.70674375 0.70391322 0.00000000 Results for state 1.1 Triplet ============================= !MCSCF STATE 1.1 Triplet Energy -224.801645960197 Nuclear energy 163.50434972 Kinetic energy 225.11652674 One electron energy -627.86234856 Two electron energy 239.55635288 Virial ratio 1.99860125 !MCSCF STATE 1.1 Triplet Dipole moment -1.10792086 -0.07053845 0.00000000 Dipole moment /Debye -2.81586951 -0.17927912 0.00000000 Results for state 2.1 Triplet ============================= !MCSCF STATE 2.1 Triplet Energy -224.759994579428 Nuclear energy 163.50434972 Kinetic energy 225.17799942 One electron energy -627.75778335 Two electron energy 239.49343905 Virial ratio 1.99814367 !MCSCF STATE 2.1 Triplet Dipole moment -1.48805459 0.15990427 0.00000000 Dipole moment /Debye -3.78200978 0.40640951 0.00000000 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|DMX|1.1 Singlet> -1.458440714866 au = -3.706743752088 Debye !MCSCF expec <1.1 Triplet|DMX|1.1 Triplet> -1.107920864955 au = -2.815869511953 Debye !MCSCF expec <2.1 Triplet|DMX|2.1 Triplet> -1.488054586688 au = -3.782009776435 Debye !MCSCF expec <1.1 Singlet|DMY|1.1 Singlet> 0.276958905976 au = 0.703913216251 Debye !MCSCF expec <1.1 Triplet|DMY|1.1 Triplet> -0.070538451565 au = -0.179279117730 Debye !MCSCF expec <2.1 Triplet|DMY|2.1 Triplet> 0.159904274253 au = 0.406409505357 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.59600 4 1 s 0.99922 2.1 2.00000 -15.54045 5 1 s 0.99889 3.1 2.00000 -11.27569 1 1 s 1.00070 4.1 2.00000 -11.25709 2 1 s 1.00006 5.1 2.00000 -11.23774 3 1 s 0.99992 6.1 2.00000 -1.33707 1 2 s 0.39692 2 2 s 0.29444 3 2 s 0.25337 4 2 s 0.55696 5 2 s 0.38108 7.1 2.00000 -1.16292 3 2 s 0.26966 4 2 s -0.55313 5 2 s 0.59922 7 1 s -0.25970 8.1 2.00000 -1.00577 1 2 s -0.45305 2 2 s 0.55997 3 2 s 0.48375 9.1 2.00000 -0.82390 1 2 s -0.40231 2 2 s -0.32208 3 1 px 0.30601 4 1 px -0.39110 5 2 s 0.25832 5 1 py -0.27078 7 1 s 0.49748 10.1 2.00000 -0.79672 1 1 px -0.33995 2 1 px 0.30973 3 2 s 0.45021 4 1 py 0.34510 5 2 s -0.28609 9 1 s 0.34077 11.1 2.00000 -0.75518 1 1 py -0.32889 2 1 py 0.31960 4 1 px 0.33233 6 1 s -0.40838 7 1 s -0.30442 8 1 s -0.39166 12.1 2.00000 -0.60816 2 1 px -0.48630 3 1 px 0.49979 4 1 px 0.31305 5 1 py -0.25810 7 1 s -0.41284 8 1 s 0.28442 13.1 2.00000 -0.59796 1 1 px 0.25991 1 1 py 0.33002 2 1 py 0.47259 4 1 py -0.44705 6 1 s 0.39209 6 3 s -0.26420 8 1 s -0.53249 8 3 s 0.30292 14.1 2.00000 -0.57056 1 1 py 0.42385 3 1 py 0.53795 5 1 py -0.43758 6 1 s 0.41266 6 3 s -0.27943 9 1 s -0.56997 9 3 s 0.35416 15.1 2.00000 -0.44017 3 1 px -0.25903 5 2 s 0.33546 5 5 s 0.26603 5 1 px 0.73271 1.2 1.95610 -0.57885 1 1 pz 0.34669 2 1 pz 0.30578 4 1 pz 0.57916 5 1 pz 0.26768 2.2 1.82233 -0.37754 3 1 pz 0.37190 4 1 pz -0.54007 5 1 pz 0.55665 3.2 1.42140 -0.24949 1 1 pz -0.49156 2 1 pz 0.55138 3 1 pz 0.43864 4.2 0.45890 0.11774 1 1 pz -0.63415 2 1 pz -0.41313 3 1 pz 0.31706 4 1 pz 0.44556 5 1 pz 0.28500 5.2 0.30666 0.19069 1 1 pz 0.32230 2 1 pz -0.54392 3 1 pz 0.66140 5 1 pz -0.49632 6.2 0.01009 0.55609 1 1 pz 0.57603 2 1 pz 0.89167 2 3 pz -0.55524 3 1 pz 0.65236 3 3 pz -0.37924 7.2 0.01093 0.76563 4 3 pz -0.27689 5 1 pz 1.16600 5 3 pz -0.85997 5 4 pz -0.44128 8.2 0.01015 0.88034 4 1 pz 1.50898 4 2 pz -0.25944 4 3 pz -1.04050 9.2 0.00343 1.15666 1 1 pz 0.39344 2 1 pz -0.49771 3 1 pz 0.25478 4 2 d1+ -0.29666 4 2 d1- -0.58889 4 3 d1- -0.40893 5 3 pz -0.30887 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) ======================================= 222000000 0.95773118 220200000 -0.11909240 220020000 -0.09199587 202020000 -0.07001476 2baab0000 -0.06232760 2abba0000 -0.06232760 202200000 -0.06197838 2aabb0000 0.05306160 2bbaa0000 0.05306160 Energy: -224.96892123 CI Coefficients of symmetry 1 (Triplet) ======================================= 22aa00000 0.89602771 -0.16903276 22a0a0000 0.24384175 0.75502942 2a2a00000 -0.02051736 0.52139299 2a20a0000 0.19114212 -0.06231420 a22a00000 -0.02536948 0.14701796 a220a0000 0.14069257 0.00323378 2aaba0000 0.02269356 0.11885610 2aaab0000 0.00203918 -0.11582674 20aa20000 -0.09589069 0.01058653 a2baa0000 0.02022591 0.08674515 2a0a20000 0.00707016 -0.07957944 220aa0000 0.07911993 -0.05294619 20a2a0000 -0.03534761 -0.07681149 2a02a0000 -0.07105849 0.02206552 2aa020000 -0.07018692 0.00762642 b2aaa0000 -0.01708370 -0.06833168 22a00a000 -0.06790073 0.03924549 2aa200000 0.06306892 -0.01573954 202aa0000 -0.06282797 0.04597210 2baaa0000 -0.05628424 -0.04576529 2a2000a00 -0.02809013 0.05489187 Energy: -224.80164596 -224.75999458 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3414.15 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 21.05 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 79.76 33.13 46.49 0.01 REAL TIME * 91.21 SEC DISK USED * 11.02 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 36 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1554 conf 2520 CSFs N elec internal: 184479 conf 694260 CSFs N-1 el internal: 143142 conf 836010 CSFs N-2 el internal: 94704 conf 841590 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 5 ( 5 0 ) Number of closed-shell orbitals: 10 ( 10 0 ) Number of active orbitals: 9 ( 0 9 ) Number of external orbitals: 298 ( 199 99 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 7.91 sec, npass= 1 Memory used: 11.76 MW Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -224.96892123 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.19D-04 Number of N-2 electron functions: 361 Number of N-1 electron functions: 836010 Number of internal configurations: 633780 Number of singly external configurations: 88686990 Number of doubly external configurations: 8019892 Total number of contracted configurations: 97340662 Total number of uncontracted configurations:20606857110 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 163.50434972 Core energy: -265.17348340 Zeroth-order valence energy: -18.62893574 Zeroth-order total energy: -120.29806942 First-order energy: -104.67085181 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 24.44 seconds. Energy denominators for pairs finished in 0 passes. Storage: 3296874 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 1.06468827 -0.01940648 -224.98832771 -0.01940648 -0.75518729 0.65D-01 0.13D+00 214.67 2 1 1 1.19783835 -0.81058145 -225.77950267 -0.79117497 0.00283371 0.22D-03 0.59D-03 595.80 3 1 1 1.19728015 -0.81303667 -225.78195790 -0.00245523 -0.00211383 0.24D-04 0.46D-05 976.59 4 1 1 1.19747138 -0.81317209 -225.78209332 -0.00013542 0.00009306 0.23D-06 0.81D-06 1356.87 5 1 1 1.19750933 -0.81318656 -225.78210779 -0.00001447 -0.00006650 0.47D-07 0.96D-08 1736.88 6 1 1 1.19751489 -0.81318839 -225.78210962 -0.00000183 0.00000277 0.69D-09 0.20D-08 2116.36 7 1 1 1.19751703 -0.81318902 -225.78211025 -0.00000063 -0.00000264 0.14D-09 0.40D-10 2495.80 8 1 1 1.19751729 -0.81318910 -225.78211033 -0.00000008 0.00000009 0.36D-11 0.74D-11 2875.03 Energies without level shift correction: 8 1 1 1.19751729 -0.75393392 -225.72285514 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00598118 0.00218115 Space S -0.17864481 0.06303846 Space P -0.56930793 0.13229769 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.6% S 7.3% 4.5% P 0.1% 80.4% 0.1% Initialization: 1.3% Other: 0.7% Total CPU: 2875.0 seconds ===================================== gnormi= 1.00218115 gnorms= 0.06303846 gnormp= 0.13229769 gnorm= 1.19751729 ecorri= -0.00598118 ecorrs= -0.17864481 ecorrp= -0.56930793 ecorr= -0.81318910 Reference coefficients greater than 0.0500000 ============================================= 2222222222222000000 0.9577312 2222222222220200000 -0.1190923 2222222222220020000 -0.0919959 22222222222//\\0000 0.0919054 2222222222/2\/\0000 0.0802778 22222222222/\/\0000 0.0715938 2222222222202020000 -0.0700147 2222222222202200000 -0.0619786 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 0.00218115 -0.00598118 0.80028639 Singles 0.06303846 -0.17864478 -0.38537064 Pairs 0.13229769 -0.56930780 -1.22810485 Total 1.19751729 -0.75393376 -0.81318910 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -224.96892123 Nuclear energy 163.50434972 Kinetic energy 225.18931807 One electron energy -627.64593172 Two electron energy 238.35947167 Virial quotient -1.00263242 Correlation energy -0.81318910 !RSPT2 STATE 1.1 Energy -225.782110332990 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -1.44061243 0.25741747 0.00000000 Dipole moment /Debye -3.66143175 0.65424708 0.00000000 !RSPT expec <1.1|H|1.1> -225.662864964009 Correlation energy -0.83100964 !RSPT3 STATE 1.1 Energy -225.799930868437 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3414.15 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 21.05 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 9100.10 9020.34 33.13 46.49 0.01 REAL TIME * 9135.56 SEC DISK USED * 11.02 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: 36 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 1470 conf 3402 CSFs N elec internal: 183135 conf 1217322 CSFs N-1 el internal: 143142 conf 1564098 CSFs N-2 el internal: 90084 conf 1633206 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 5 ( 5 0 ) Number of closed-shell orbitals: 10 ( 10 0 ) Number of active orbitals: 9 ( 0 9 ) Number of external orbitals: 298 ( 199 99 ) 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: 14 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -224.80164596 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.29D-04 Number of N-2 electron functions: 361 Number of N-1 electron functions: 1564098 Number of internal configurations: 1119042 Number of singly external configurations: 165219702 Number of doubly external configurations: 8019892 Total number of contracted configurations: 174358636 Total number of uncontracted configurations:39985268856 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.26D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 163.50434972 Core energy: -265.17348340 Zeroth-order valence energy: -18.15187989 Zeroth-order total energy: -119.82101358 First-order energy: -104.98063238 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 42.13 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4481509 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 1.06628541 -0.01988562 -224.82153158 -0.01988562 -0.75404115 0.66D-01 0.14D+00 377.14 2 1 1 1.20217172 -0.81092651 -225.61257247 -0.79104089 0.00212619 0.27D-03 0.72D-03 883.19 3 1 1 1.20210421 -0.81393790 -225.61558386 -0.00301139 -0.00246108 0.35D-04 0.68D-05 1388.78 4 1 1 1.20233606 -0.81411240 -225.61575836 -0.00017449 0.00011469 0.39D-06 0.15D-05 1893.36 5 1 1 1.20238813 -0.81413294 -225.61577890 -0.00002054 -0.00009084 0.11D-06 0.21D-07 2397.88 6 1 1 1.20239561 -0.81413548 -225.61578144 -0.00000254 0.00000445 0.18D-08 0.64D-08 2900.98 7 1 1 1.20239913 -0.81413654 -225.61578250 -0.00000106 -0.00000432 0.64D-09 0.14D-09 3404.25 8 1 1 1.20239953 -0.81413666 -225.61578262 -0.00000013 0.00000020 0.17D-10 0.52D-10 3907.59 9 1 1 1.20239979 -0.81413674 -225.61578270 -0.00000008 -0.00000024 0.68D-11 0.16D-11 4410.97 Energies without level shift correction: 9 1 1 1.20239979 -0.75341680 -225.55506276 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00580156 0.00219826 Space S -0.17422799 0.06527179 Space P -0.57338725 0.13492974 ===================================== Analysis of CPU times by interactions ===================================== I S P I 7.0% S 8.3% 9.1% P 0.0% 73.5% 0.1% Initialization: 1.0% Other: 0.9% Total CPU: 4411.0 seconds ===================================== gnormi= 1.00219826 gnorms= 0.06527179 gnormp= 0.13492974 gnorm= 1.20239979 ecorri= -0.00580156 ecorrs= -0.17422799 ecorrp= -0.57338725 ecorr= -0.81413674 Reference coefficients greater than 0.0500000 ============================================= 222222222222//00000 0.8960270 222222222222/0/0000 0.2438434 22222222222/20/0000 0.1911436 2222222222/220/0000 0.1406930 222222222220//20000 -0.0958904 2222222222220//0000 0.0791195 22222222222/02/0000 -0.0710590 22222222222//020000 -0.0701865 222222222222/00/000 -0.0679006 22222222222//200000 0.0630684 2222222222202//0000 -0.0628275 22222222222/\//0000 0.0621090 2222222222/\//20000 0.0501842 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 0.00219826 -0.00580156 0.80159849 Singles 0.06527179 -0.17422798 -0.37653900 Pairs 0.13492974 -0.57338726 -1.23919623 Total 1.20239979 -0.75341680 -0.81413674 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -224.80164596 Nuclear energy 163.50434972 Kinetic energy 225.59595796 One electron energy -627.42789664 Two electron energy 238.30776422 Virial quotient -1.00008788 Correlation energy -0.81413674 !RSPT2 STATE 1.1 Energy -225.615782698666 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -1.13170051 -0.03588421 0.00000000 Dipole moment /Debye -2.87630739 -0.09120259 0.00000000 !RSPT expec <1.1|H|1.1> -225.488987374109 Correlation energy -0.82645919 !RSPT3 STATE 1.1 Energy -225.628105152670 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3414.15 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 21.05 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 23943.91 14843.81 9020.34 33.13 46.49 0.01 REAL TIME * 24021.10 SEC DISK USED * 11.02 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: 36 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 1470 conf 3402 CSFs N elec internal: 183135 conf 1217322 CSFs N-1 el internal: 143142 conf 1564098 CSFs N-2 el internal: 90084 conf 1633206 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 5 ( 5 0 ) Number of closed-shell orbitals: 10 ( 10 0 ) Number of active orbitals: 9 ( 0 9 ) Number of external orbitals: 298 ( 199 99 ) 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: 14 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -224.75999458 1 -224.80164596 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.55D-04 Number of N-2 electron functions: 361 Number of N-1 electron functions: 1564098 Number of internal configurations: 1119042 Number of singly external configurations: 165219702 Number of doubly external configurations: 8019892 Total number of contracted configurations: 174358636 Total number of uncontracted configurations:39985268856 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.22D-01 FXMAX= 0.83D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 163.50434972 Core energy: -265.17348340 Zeroth-order valence energy: -18.07395141 Zeroth-order total energy: -119.74308509 First-order energy: -105.01690949 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 43.65 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4481509 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 1.07074089 -0.02122227 -224.78121685 -0.02122227 -0.75863091 0.71D-01 0.14D+00 858.40 2 1 2 1.20775405 -0.81749583 -225.57749041 -0.79627356 0.00180318 0.28D-03 0.72D-03 1375.40 3 1 2 1.20774220 -0.82046618 -225.58046076 -0.00297035 -0.00242409 0.35D-04 0.69D-05 1891.25 4 1 2 1.20797516 -0.82063741 -225.58063199 -0.00017123 0.00010609 0.43D-06 0.15D-05 2405.62 5 1 2 1.20802492 -0.82065705 -225.58065163 -0.00001964 -0.00008750 0.11D-06 0.24D-07 2920.16 6 1 2 1.20803316 -0.82065982 -225.58065440 -0.00000277 0.00000388 0.24D-08 0.74D-08 3433.68 7 1 2 1.20803661 -0.82066086 -225.58065543 -0.00000104 -0.00000412 0.82D-09 0.21D-09 3946.72 8 1 2 1.20803709 -0.82066101 -225.58065558 -0.00000015 0.00000017 0.29D-10 0.78D-10 4459.79 9 1 2 1.20803736 -0.82066108 -225.58065566 -0.00000008 -0.00000023 0.11D-10 0.33D-11 4972.97 Energies without level shift correction: 9 1 2 1.20803736 -0.75824988 -225.51824446 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00555307 0.00209366 Space S -0.17744700 0.07005846 Space P -0.57524981 0.13588524 ===================================== Analysis of CPU times by interactions ===================================== I S P I 15.8% S 7.4% 8.1% P 0.0% 66.8% 0.1% Initialization: 1.0% Other: 0.8% Total CPU: 4973.0 seconds ===================================== gnormi= 1.00209366 gnorms= 0.07005846 gnormp= 0.13588524 gnorm= 1.20803736 ecorri= -0.00555307 ecorrs= -0.17744700 ecorrp= -0.57524981 ecorr= -0.82066108 Reference coefficients greater than 0.0500000 ============================================= 222222222222/0/0000 0.7550323 22222222222/2/00000 0.5213887 222222222222//00000 -0.1690346 2222222222/22/00000 0.1470190 22222222222///\0000 -0.1337455 2222222222/2\//0000 0.1096552 22222222222//\/0000 0.0982825 22222222222/0/20000 -0.0795782 222222222220/2/0000 -0.0768121 22222222222/\//0000 0.0625787 22222222222/20/0000 -0.0623089 22222222222/2000/00 0.0548910 2222222222220//0000 -0.0529467 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 0.00209366 -0.00555307 0.80864079 Singles 0.07005846 -0.17744699 -0.38410515 Pairs 0.13588524 -0.57524981 -1.24519673 Total 1.20803736 -0.75824987 -0.82066108 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -224.75999458 Nuclear energy 163.50434972 Kinetic energy 225.64784122 One electron energy -627.29929547 Two electron energy 238.21429008 Virial quotient -0.99970225 Correlation energy -0.82066108 !RSPT2 STATE 2.1 Energy -225.580655664007 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment -1.46938237 0.15189190 0.00000000 Dipole moment /Debye -3.73455285 0.38604541 0.00000000 !RSPT expec <2.1|H|2.1> -225.446813010371 Correlation energy -0.82970235 !RSPT3 STATE 2.1 Energy -225.589696928322 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3414.15 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 21.05 500 610 700 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 * 39496.04 15552.12 14843.81 9020.34 33.13 46.49 0.01 REAL TIME * 39615.28 SEC DISK USED * 11.02 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 36 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1554 conf 2520 CSFs N elec internal: 184479 conf 694260 CSFs N-1 el internal: 143142 conf 836010 CSFs N-2 el internal: 94704 conf 841590 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 5 ( 5 0 ) Number of closed-shell orbitals: 10 ( 10 0 ) Number of active orbitals: 9 ( 0 9 ) Number of external orbitals: 298 ( 199 99 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -224.96892123 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.19D-04 Number of N-2 electron functions: 361 Number of N-1 electron functions: 836010 Number of internal configurations: 633780 Number of singly external configurations: 88686990 Number of doubly external configurations: 8019892 Total number of contracted configurations: 97340662 Total number of uncontracted configurations:20606857110 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 163.50434972 Core energy: -265.17348340 Zeroth-order valence energy: -12.21017555 Zeroth-order total energy: -113.87930923 First-order energy: -111.08961200 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 25.81 seconds. Energy denominators for pairs finished in 0 passes. Storage: 3296874 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 1.06242395 -0.01872719 -224.98764841 -0.01872719 -0.75204990 0.62D-01 0.13D+00 207.07 2 1 1 1.19515084 -0.80673417 -225.77565540 -0.78800699 0.00279377 0.21D-03 0.57D-03 595.33 3 1 1 1.19457993 -0.80912705 -225.77804828 -0.00239288 -0.00206332 0.22D-04 0.44D-05 982.67 4 1 1 1.19476691 -0.80925820 -225.77817943 -0.00013115 0.00009076 0.21D-06 0.75D-06 1369.37 5 1 1 1.19480168 -0.80927153 -225.77819276 -0.00001333 -0.00006378 0.42D-07 0.87D-08 1757.69 6 1 1 1.19480702 -0.80927328 -225.77819451 -0.00000175 0.00000266 0.59D-09 0.18D-08 2143.70 7 1 1 1.19480895 -0.80927385 -225.77819508 -0.00000057 -0.00000248 0.12D-09 0.33D-10 2531.46 8 1 1 1.19480919 -0.80927393 -225.77819516 -0.00000008 0.00000009 0.28D-11 0.59D-11 2917.23 Energies without level shift correction: 8 1 1 1.19480919 -0.75083117 -225.71975240 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00590725 0.00211130 Space S -0.17629263 0.06085504 Space P -0.56863130 0.13184285 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.5% S 7.3% 4.4% P 0.1% 80.9% 0.1% Initialization: 1.0% Other: 0.7% Total CPU: 2917.2 seconds ===================================== gnormi= 1.00211130 gnorms= 0.06085504 gnormp= 0.13184285 gnorm= 1.19480919 ecorri= -0.00590725 ecorrs= -0.17629263 ecorrp= -0.56863130 ecorr= -0.80927393 Reference coefficients greater than 0.0500000 ============================================= 2222222222222000000 0.9577312 2222222222220200000 -0.1190923 2222222222220020000 -0.0919959 22222222222//\\0000 0.0919054 2222222222/2\/\0000 0.0802778 22222222222/\/\0000 0.0715938 2222222222202020000 -0.0700147 2222222222202200000 -0.0619786 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 0.00211130 -0.00590724 0.79653967 Singles 0.06085504 -0.17629260 -0.38002955 Pairs 0.13184285 -0.56863118 -1.22578405 Total 1.19480919 -0.75083102 -0.80927393 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -224.96892123 Nuclear energy 163.50434972 Kinetic energy 225.18884671 One electron energy -627.66268061 Two electron energy 238.38013573 Virial quotient -1.00261713 Correlation energy -0.80927393 !RSPT2 STATE 1.1 Energy -225.778195156099 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -1.44303692 0.26150235 0.00000000 Dipole moment /Debye -3.66759379 0.66462914 0.00000000 !RSPT expec <1.1|H|1.1> -225.664505022118 Correlation energy -0.83108992 !RSPT3 STATE 1.1 Energy -225.800011152645 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3414.15 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 21.05 500 610 700 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 * 48663.27 9167.23 15552.12 14843.81 9020.34 33.13 46.49 0.01 REAL TIME * 48804.55 SEC DISK USED * 11.02 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: 36 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 1470 conf 3402 CSFs N elec internal: 183135 conf 1217322 CSFs N-1 el internal: 143142 conf 1564098 CSFs N-2 el internal: 90084 conf 1633206 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 5 ( 5 0 ) Number of closed-shell orbitals: 10 ( 10 0 ) Number of active orbitals: 9 ( 0 9 ) Number of external orbitals: 298 ( 199 99 ) 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: 14 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -224.80164596 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.29D-04 Number of N-2 electron functions: 361 Number of N-1 electron functions: 1564098 Number of internal configurations: 1119042 Number of singly external configurations: 165219702 Number of doubly external configurations: 8019892 Total number of contracted configurations: 174358636 Total number of uncontracted configurations:39985268856 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.26D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 163.50434972 Core energy: -265.17348340 Zeroth-order valence energy: -11.98929451 Zeroth-order total energy: -113.65842819 First-order energy: -111.14321777 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 43.37 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4481509 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 1.05877286 -0.01763186 -224.81927782 -0.01763186 -0.74361959 0.59D-01 0.13D+00 381.38 2 1 1 1.19253792 -0.79780555 -225.59945151 -0.78017369 0.00210589 0.23D-03 0.64D-03 900.29 3 1 1 1.19236377 -0.80058043 -225.60222639 -0.00277489 -0.00228075 0.28D-04 0.57D-05 1415.57 4 1 1 1.19257660 -0.80073596 -225.60238192 -0.00015553 0.00010427 0.28D-06 0.11D-05 1930.82 5 1 1 1.19261554 -0.80075154 -225.60239750 -0.00001558 -0.00007868 0.66D-07 0.13D-07 2444.46 6 1 1 1.19262189 -0.80075366 -225.60239962 -0.00000212 0.00000368 0.93D-09 0.32D-08 2957.99 7 1 1 1.19262425 -0.80075436 -225.60240032 -0.00000070 -0.00000339 0.25D-09 0.57D-10 3471.43 8 1 1 1.19262455 -0.80075446 -225.60240042 -0.00000009 0.00000015 0.52D-11 0.14D-10 3985.06 Energies without level shift correction: 8 1 1 1.19262455 -0.74296709 -225.54461305 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00558540 0.00199860 Space S -0.16698259 0.05774717 Space P -0.57039911 0.13287877 ===================================== Analysis of CPU times by interactions ===================================== I S P I 7.8% S 8.1% 8.9% P 0.0% 72.9% 0.1% Initialization: 1.2% Other: 1.0% Total CPU: 3985.1 seconds ===================================== gnormi= 1.00199860 gnorms= 0.05774717 gnormp= 0.13287877 gnorm= 1.19262455 ecorri= -0.00558540 ecorrs= -0.16698259 ecorrp= -0.57039911 ecorr= -0.80075446 Reference coefficients greater than 0.0500000 ============================================= 222222222222//00000 0.8960270 222222222222/0/0000 0.2438434 22222222222/20/0000 0.1911436 2222222222/220/0000 0.1406930 222222222220//20000 -0.0958904 2222222222220//0000 0.0791195 22222222222/02/0000 -0.0710590 22222222222//020000 -0.0701865 222222222222/00/000 -0.0679006 22222222222//200000 0.0630684 2222222222202//0000 -0.0628275 22222222222/\//0000 0.0621090 2222222222/\//20000 0.0501842 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 0.00199860 -0.00558540 0.78871458 Singles 0.05774717 -0.16698255 -0.35994067 Pairs 0.13287877 -0.57039893 -1.22952837 Total 1.19262455 -0.74296688 -0.80075446 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -224.80164596 Nuclear energy 163.50434972 Kinetic energy 225.59605775 One electron energy -627.45245876 Two electron energy 238.34570862 Virial quotient -1.00002812 Correlation energy -0.80075446 !RSPT2 STATE 1.1 Energy -225.602400415617 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -1.12792570 -0.04285534 0.00000000 Dipole moment /Debye -2.86671340 -0.10892027 0.00000000 !RSPT expec <1.1|H|1.1> -225.493003162828 Correlation energy -0.82452957 !RSPT3 STATE 1.1 Energy -225.626175534035 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3414.15 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 21.05 500 610 700 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 * 63237.88 14574.61 9167.23 15552.12 14843.81 9020.34 33.13 46.49 0.01 REAL TIME * 63418.54 SEC DISK USED * 11.02 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: 36 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 1470 conf 3402 CSFs N elec internal: 183135 conf 1217322 CSFs N-1 el internal: 143142 conf 1564098 CSFs N-2 el internal: 90084 conf 1633206 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 5 ( 5 0 ) Number of closed-shell orbitals: 10 ( 10 0 ) Number of active orbitals: 9 ( 0 9 ) Number of external orbitals: 298 ( 199 99 ) 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: 14 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -224.75999458 1 -224.80164596 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.55D-04 Number of N-2 electron functions: 361 Number of N-1 electron functions: 1564098 Number of internal configurations: 1119042 Number of singly external configurations: 165219702 Number of doubly external configurations: 8019892 Total number of contracted configurations: 174358636 Total number of uncontracted configurations:39985268856 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.22D-01 FXMAX= 0.83D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 163.50434972 Core energy: -265.17348340 Zeroth-order valence energy: -11.98039001 Zeroth-order total energy: -113.64952369 First-order energy: -111.11047089 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 45.42 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4481509 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 1.05977712 -0.01793313 -224.77792771 -0.01793313 -0.74542403 0.60D-01 0.13D+00 864.43 2 1 2 1.19419060 -0.80046824 -225.56046282 -0.78253511 0.00181010 0.23D-03 0.62D-03 1381.18 3 1 2 1.19402820 -0.80313584 -225.56313042 -0.00266760 -0.00219539 0.27D-04 0.53D-05 1896.28 4 1 2 1.19423602 -0.80328338 -225.56327796 -0.00014754 0.00009290 0.28D-06 0.96D-06 2410.46 5 1 2 1.19427003 -0.80329707 -225.56329165 -0.00001369 -0.00007276 0.59D-07 0.12D-07 2925.17 6 1 2 1.19427657 -0.80329921 -225.56329379 -0.00000215 0.00000299 0.91D-09 0.28D-08 3437.91 7 1 2 1.19427859 -0.80329981 -225.56329439 -0.00000060 -0.00000301 0.22D-09 0.55D-10 3950.05 8 1 2 1.19427890 -0.80329991 -225.56329449 -0.00000010 0.00000011 0.52D-11 0.13D-10 4464.59 Energies without level shift correction: 8 1 2 1.19427890 -0.74501624 -225.50501082 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00530420 0.00186069 Space S -0.16808997 0.05900962 Space P -0.57162207 0.13340859 ===================================== Analysis of CPU times by interactions ===================================== I S P I 17.7% S 7.2% 7.9% P 0.0% 65.0% 0.1% Initialization: 1.1% Other: 0.8% Total CPU: 4464.6 seconds ===================================== gnormi= 1.00186069 gnorms= 0.05900962 gnormp= 0.13340859 gnorm= 1.19427890 ecorri= -0.00530420 ecorrs= -0.16808997 ecorrp= -0.57162207 ecorr= -0.80329991 Reference coefficients greater than 0.0500000 ============================================= 222222222222/0/0000 0.7550323 22222222222/2/00000 0.5213887 222222222222//00000 -0.1690346 2222222222/22/00000 0.1470190 22222222222///\0000 -0.1337455 2222222222/2\//0000 0.1096552 22222222222//\/0000 0.0982825 22222222222/0/20000 -0.0795782 222222222220/2/0000 -0.0768121 22222222222/\//0000 0.0625787 22222222222/20/0000 -0.0623089 22222222222/2000/00 0.0548910 2222222222220//0000 -0.0529467 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 0.00186069 -0.00530420 0.79186140 Singles 0.05900962 -0.16808994 -0.36247974 Pairs 0.13340859 -0.57162192 -1.23268158 Total 1.19427890 -0.74501605 -0.80329991 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -224.75999458 Nuclear energy 163.50434972 Kinetic energy 225.65498234 One electron energy -627.35124429 Two electron energy 238.28360008 Virial quotient -0.99959368 Correlation energy -0.80329991 !RSPT2 STATE 2.1 Energy -225.563294489711 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment -1.47389843 0.15536784 0.00000000 Dipole moment /Debye -3.74603077 0.39487980 0.00000000 !RSPT expec <2.1|H|2.1> -225.452395808737 Correlation energy -0.82692018 !RSPT3 STATE 2.1 Energy -225.586914757384 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3414.15 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 21.05 500 610 700 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 * 78278.81 15040.92 14574.61 9167.23 15552.12 14843.81 9020.34 33.13 46.49 0.01 REAL TIME * 78507.11 SEC DISK USED * 11.02 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -225.586914757384 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -225.58691476 -225.62617553 -225.80001115 -225.58969693 -225.62810515 -225.79993087 -224.75999458 ********************************************************************************************************************************** Molpro calculation terminated