Working directory : /state/partition1/1195371/molpro.lAC5CCN8B4/ Global scratch directory : /state/partition1/1195371/molpro.lAC5CCN8B4/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195371/molpro.lAC5CCN8B4/ 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(8,7)/aug-cc-pVTZ 1A' and triplet 1A''-3A'' calculation memory,2000,m file,2,imid_sa4cas7_avtz_3as.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,16,5 closed,14,0 wf,36,1,0 wf,36,2,2 state,3 canonical print,orbitals,civector} {RS3,shift=0.3 wf,36,1,0} {RS3,shift=0.3 wf,36,2,2} {RS3,shift=0.3 wf,36,2,2 state,1,2} {RS3,shift=0.3 wf,36,2,2 state,1,3} {RS3,shift=0.3,ipea=0.25 wf,36,1,0} {RS3,shift=0.3,ipea=0.25 wf,36,2,2} {RS3,shift=0.3,ipea=0.25 wf,36,2,2 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,36,2,2 state,1,3} 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 * imidazole, CASPT3(8,7)/aug-cc-pVTZ 1A' and triplet 1A''-3A'' calculati 64 bit serial version DATE: 15-Jan-22 TIME: 15:20:23 ********************************************************************************************************************************** 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_sa4cas7_avtz_3as.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(1:4) = -1.61362484 2.50987337 2.61181784 -0.54955024 _DMY(1:4) = 0.28043741 -2.01997393 -1.41220306 -0.05671190 _DMZ(2:4) = 0.00000000 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(1:4) = -224.93949561 -224.75451212 -224.72053512 -224.69776292 _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(1:4) = 4.38017134 4.38017134 4.38017134 4.38017134 _DMY_CC(1:4) = 1.70129718 1.70129718 1.70129718 1.70129718 _DMZ_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMX_NUC(1:4) = -1.93371832 -1.93371832 -1.93371832 -1.93371832 _DMY_NUC(1:4) = -0.34786102 -0.34786102 -0.34786102 -0.34786102 _DMZ_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _TRDMX(1:6) = -0.00000000 -0.00000000 0.09443571 -0.00000000 0.00190417 -0.05757204 _TRDMY(1:6) = -0.00000000 -0.00000000 0.18681820 -0.00000000 -0.00386902 0.02695883 _TRDMZ(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _XX(1:4) = -19.72922296 -47.65410945 -45.82641455 -15.97993043 _YY(1:4) = -16.22653374 -27.44572869 -29.69474960 -17.88895199 _ZZ(1:4) = -23.35359872 -32.61841894 -32.84857756 -24.42764102 _XY(1:4) = -1.78158751 7.38395932 6.45705822 -0.89133367 _XZ(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _YZ(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _QMXX(1:4) = 0.06084327 -17.62203563 -14.55475098 5.17836608 _QMYY(1:4) = 5.31487710 12.69053550 9.64274645 2.31483373 _QMZZ(1:4) = -5.37572037 4.93150013 4.91200452 -7.49319981 _QMXY(1:4) = -2.67238126 11.07593898 9.68558732 -1.33700051 _QMXZ(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _QMYZ(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _QMRR(1:4) = -59.30935541 -107.71825708 -108.36974171 -58.29652343 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 * 0.14 0.02 REAL TIME * 0.20 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: 8.15 SEC, REAL TIME: 11.73 SEC SORT2 READ 678541704. AND WROTE 688174246. INTEGRALS IN 13702 RECORDS. CPU TIME: 6.77 SEC, REAL TIME: 9.00 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 * 47.18 47.04 0.02 REAL TIME * 56.04 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: 14 ( 14 0 ) Number of active orbitals: 7 ( 2 5 ) Number of external orbitals: 301 ( 198 103 ) State symmetry 1 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 260 (625 determinants, 1225 intermediate states) State symmetry 2 Number of active electrons: 8 Spin symmetry=Triplet Space symmetry=2 Number of states: 3 Number of CSFs: 298 (370 determinants, 735 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: 0.25000 Weight factors for state symmetry 2: 0.25000 0.25000 0.25000 Number of orbital rotations: 3711 ( 28 closed/active, 2772 closed/virtual, 0 active/active, 911 active/virtual ) Total number of variables: 5446 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 12 21 0 -224.77807644 -224.77807644 -0.00000000 0.00000824 0.00000000 0.00000002 0.84E-08 20.03 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.46E-08) Final energy: -224.77807644 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 0.99931 2.1 2.00000 0.00000 5 1 s 0.99894 3.1 2.00000 0.00000 1 1 s 1.00075 4.1 2.00000 0.00000 2 1 s 0.99941 5.1 2.00000 0.00000 3 1 s 0.99926 6.1 2.00000 0.00000 1 2 s 0.39197 2 2 s 0.29068 3 2 s 0.25581 4 2 s 0.55409 5 2 s 0.40429 7.1 2.00000 0.00000 3 2 s 0.26045 4 2 s -0.56984 5 2 s 0.60515 8.1 2.00000 0.00000 1 2 s -0.45434 2 2 s 0.55460 3 2 s 0.49505 9.1 2.00000 0.00000 1 2 s -0.36517 2 2 s -0.35473 3 1 px 0.32437 4 1 px -0.38127 5 1 py -0.31908 7 1 s 0.48342 10.1 2.00000 0.00000 1 1 px -0.34939 2 1 px 0.31635 3 2 s 0.41851 4 1 px 0.30552 4 1 py 0.34379 5 2 s -0.29120 9 1 s 0.31253 11.1 2.00000 0.00000 1 1 py -0.30600 2 1 py 0.32815 4 1 px 0.36404 6 1 s -0.39204 7 1 s -0.32172 8 1 s -0.38692 12.1 2.00000 0.00000 2 1 px -0.53966 3 1 px 0.52076 4 1 px 0.29879 5 1 py -0.29402 7 1 s -0.37827 8 1 s 0.36471 13.1 2.00000 0.00000 1 1 px 0.26149 1 1 py 0.28161 2 1 py 0.48061 4 1 py -0.46724 6 1 s 0.35194 8 1 s -0.49757 8 3 s 0.28557 9 1 s 0.31640 14.1 2.00000 0.00000 1 1 py 0.47809 3 1 py 0.50921 5 1 py -0.40887 6 1 s 0.47875 6 3 s -0.32642 9 1 s -0.53919 9 3 s 0.34483 15.1 1.00000 0.00000 5 2 s 0.37430 5 5 s 0.26265 5 1 px 0.79043 16.1 1.00000 0.00000 1 4 s -0.32506 1 5 s -0.60354 3 4 s -0.31278 3 5 s -0.57447 6 3 s 0.39507 7 4 s 1.07953 8 3 s 0.33490 8 4 s 0.37767 1.2 1.00000 0.00000 1 1 pz 0.36684 2 1 pz 0.32687 3 1 pz 0.26966 4 1 pz 0.51013 5 1 pz 0.31942 2.2 1.00000 0.00000 3 1 pz 0.40704 4 1 pz -0.59491 5 1 pz 0.53089 3.2 1.00000 0.00000 1 1 pz 0.48490 2 1 pz -0.54972 3 1 pz -0.41883 5 1 pz 0.32712 4.2 1.00000 0.00000 1 1 pz 0.74859 4 1 pz -0.41059 5 1 pz -0.65245 5.2 1.00000 0.00000 2 1 pz -0.80727 3 1 pz 0.78815 4 1 pz 0.40737 5 1 pz -0.31170 CI Coefficients of symmetry 1 ============================= 20 22200 0.95805817 20 22002 -0.11232178 20 22020 -0.09125625 20 20220 -0.08268688 20 2a2b0 0.06227189 20 2b2a0 -0.06227189 20 20202 -0.05751361 20 a2b20 0.05311438 20 b2a20 -0.05311438 Energy: -224.93949561 CI Coefficients of symmetry 2 ============================= a0 222a0 0.00008675 0.02034516 0.95673177 2a 22a00 0.92006567 0.20093703 -0.00395193 2a 2a200 -0.20346369 0.90598062 -0.01842994 a0 22a20 0.00005867 0.00291925 0.16070798 a0 220a2 0.00007891 -0.00282151 -0.13436870 2a ab2a0 0.01795082 0.12501436 -0.00364294 2a 2baa0 -0.01038349 -0.12132421 0.00417630 2a 2a002 0.00327151 -0.12095484 0.00252808 2a 2ba0a 0.11246511 -0.05735720 0.00119010 2a 202a0 -0.10015316 -0.00919760 0.00062439 2a 2a020 0.04422988 -0.09417017 0.00206042 2a 20a20 -0.09352293 -0.00116990 0.00007533 2a 2200a 0.05365266 0.09021106 -0.00229453 2a a2ba0 -0.08548143 0.02180171 -0.00056828 2a 220a0 0.08460419 -0.01277764 0.00078962 2a a2b0a 0.04555887 0.07987146 -0.00174433 2a ab20a 0.07664670 -0.05140385 0.00104826 2a aa2b0 -0.01099541 -0.07088752 0.00157690 2a 2020a -0.06582781 -0.07085650 0.00163817 2a 2ab0a -0.06916402 0.05740048 -0.00104017 2a 2b0aa 0.06854324 0.01183549 -0.00025419 a0 a2220 0.00000733 0.00112987 0.06838454 2a 20a02 -0.06786551 -0.03693704 0.00065496 2a 2aba0 0.01335039 0.06653126 -0.00245574 a0 22a02 0.00012073 -0.00129478 -0.06624080 2a b2aa0 0.06577090 -0.00097488 0.00001310 2a aab20 0.01277883 -0.06293669 0.00142978 a0 22baa -0.00004570 -0.00141864 -0.05940914 a0 2a220 -0.00012156 0.00121245 0.05882942 2a aab02 -0.01162451 0.05882070 -0.00121692 2a baa20 -0.01979492 0.05867694 -0.00134541 2a 0a220 0.00853076 -0.05843331 0.00131036 2a 2aab0 0.00158591 0.05584549 -0.00146871 a0 b2aa2 0.00001183 0.00120526 0.05571526 2a baa02 0.00698905 -0.05514206 0.00112321 2a ba2a0 -0.00790665 -0.05505022 0.00170833 a0 202a2 -0.00001857 -0.00106313 -0.05222703 a0 2b2aa 0.00005526 -0.00104767 -0.05129724 Energy: -224.75451212 -224.72053512 -224.69776292 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -224.939495605287 Nuclear energy 163.50434972 Kinetic energy 225.25077928 One electron energy -629.38533306 Two electron energy 240.94148774 Virial ratio 1.99861806 !MCSCF STATE 1.1 Dipole moment -1.61362484 0.28043741 0.00000000 Dipole moment /Debye -4.10115661 0.71275410 0.00000000 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -224.754512119885 Nuclear energy 163.50434972 Kinetic energy 224.17026564 One electron energy -622.92119908 Two electron energy 234.66233724 Virial ratio 2.00260626 !MCSCF STATE 1.2 Dipole moment 2.50987337 -2.01997393 0.00000000 Dipole moment /Debye 6.37904396 -5.13392534 0.00000000 Results for state 2.2 ===================== !MCSCF STATE 2.2 Energy -224.720535124317 Nuclear energy 163.50434972 Kinetic energy 224.06446345 One electron energy -622.43971015 Two electron energy 234.21482531 Virial ratio 2.00292805 !MCSCF STATE 2.2 Dipole moment 2.61181784 -1.41220306 0.00000000 Dipole moment /Debye 6.63814399 -3.58922706 0.00000000 Results for state 3.2 ===================== !MCSCF STATE 3.2 Energy -224.697762915686 Nuclear energy 163.50434972 Kinetic energy 225.41179704 One electron energy -629.16568127 Two electron energy 240.96356863 Virial ratio 1.99683231 !MCSCF STATE 3.2 Dipole moment -0.54955024 -0.05671190 0.00000000 Dipole moment /Debye -1.39672591 -0.14413784 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|DMX|1.1> -1.613624835087 au = -4.101156608360 Debye !MCSCF expec <1.2|DMX|1.2> 2.509873370721 au = 6.379043961558 Debye !MCSCF expec <2.2|DMX|2.2> 2.611817840282 au = 6.638143986504 Debye !MCSCF expec <3.2|DMX|3.2> -0.549550242604 au = -1.396725905598 Debye !MCSCF expec <1.1|DMY|1.1> 0.280437405230 au = 0.712754100386 Debye !MCSCF expec <1.2|DMY|1.2> -2.019973928323 au = -5.133925336746 Debye !MCSCF expec <2.2|DMY|2.2> -1.412203060837 au = -3.589227055363 Debye !MCSCF expec <3.2|DMY|3.2> -0.056711903432 au = -0.144137839525 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.66908 4 1 s 0.99931 2.1 2.00000 -15.62101 5 1 s 0.99894 3.1 2.00000 -11.32392 1 1 s 1.00075 4.1 2.00000 -11.31250 2 1 s 0.99941 5.1 2.00000 -11.29882 3 1 s 0.99926 6.1 2.00000 -1.39427 1 2 s 0.39197 2 2 s 0.29068 3 2 s 0.25581 4 2 s 0.55409 5 2 s 0.40429 7.1 2.00000 -1.22113 3 2 s 0.26045 4 2 s -0.56984 5 2 s 0.60515 8.1 2.00000 -1.05760 1 2 s -0.45434 2 2 s 0.55460 3 2 s 0.49505 9.1 2.00000 -0.87431 1 2 s -0.36517 2 2 s -0.35473 3 1 px 0.32437 4 1 px -0.38127 5 1 py -0.31908 7 1 s 0.48342 10.1 2.00000 -0.84677 1 1 px -0.34939 2 1 px 0.31635 3 2 s 0.41851 4 1 px 0.30552 4 1 py 0.34379 5 2 s -0.29120 9 1 s 0.31253 11.1 2.00000 -0.79958 1 1 py -0.30600 2 1 py 0.32815 4 1 px 0.36404 6 1 s -0.39204 7 1 s -0.32172 8 1 s -0.38692 12.1 2.00000 -0.65536 2 1 px -0.53966 3 1 px 0.52076 4 1 px 0.29879 5 1 py -0.29402 7 1 s -0.37827 8 1 s 0.36471 13.1 2.00000 -0.64502 1 1 px 0.26149 1 1 py 0.28161 2 1 py 0.48061 4 1 py -0.46724 6 1 s 0.35194 8 1 s -0.49757 8 3 s 0.28557 9 1 s 0.31640 14.1 2.00000 -0.62222 1 1 py 0.47809 3 1 py 0.50921 5 1 py -0.40887 6 1 s 0.47875 6 3 s -0.32642 9 1 s -0.53919 9 3 s 0.34483 15.1 1.74781 -0.46207 5 2 s 0.37427 5 5 s 0.26276 5 1 px 0.79049 16.1 0.50029 0.01427 1 4 s -0.32504 1 5 s -0.60348 3 4 s -0.31287 3 5 s -0.57419 6 3 s 0.39503 7 4 s 1.07955 8 3 s 0.33491 8 4 s 0.37765 1.2 1.95969 -0.62849 1 1 pz 0.36859 2 1 pz 0.30881 3 1 pz 0.26543 4 1 pz 0.51078 5 1 pz 0.33997 2.2 1.70664 -0.41474 3 1 pz 0.29510 4 1 pz -0.57562 5 1 pz 0.59173 3.2 1.67881 -0.32783 1 1 pz 0.46509 2 1 pz -0.53621 3 1 pz -0.50023 4.2 0.31418 0.11434 1 1 pz 0.75752 2 1 pz 0.29016 4 1 pz -0.48773 5 1 pz -0.56126 5.2 0.09258 0.20886 2 1 pz -0.76340 3 1 pz 0.81533 4 1 pz 0.30329 5 1 pz -0.44239 Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 20 22200 0.95661679 20 22002 -0.11225902 20 20220 -0.09348343 20 22020 -0.08577275 20 2b2a0 -0.07987025 20 2a2b0 0.07987025 20 20202 -0.05004153 Energy: -224.93949561 CI Coefficients of symmetry 2 ============================= 2a 22a00 0.94028938 0.00059516 0.00010192 a0 222a0 -0.00009769 0.01994248 0.93526599 2a 2a200 0.00321539 0.92891999 -0.01888392 a0 2220a 0.00076300 0.00398030 0.20658975 a0 220a2 0.00011347 -0.00307685 -0.14608712 a0 22a20 -0.00027780 0.00254921 0.14275177 2a 2ba0a 0.14257365 -0.04084922 0.00106256 2a ab2a0 -0.01837768 0.13408470 -0.00384738 2a 2a002 -0.00733073 -0.12646578 0.00263443 2a 2200a 0.02464055 0.11168822 -0.00268497 2a 2baa0 0.00778465 -0.10459891 0.00368736 2a 20a20 -0.09631303 0.01479547 -0.00030313 2a a2ba0 -0.09276140 -0.02346723 0.00059568 2a 2a020 0.01716853 -0.09238726 0.00201329 2a 2ab0a -0.09089008 0.03152076 -0.00059639 a0 2a220 -0.00008748 0.00156548 0.09043330 2a 202a0 -0.08988233 -0.01903532 0.00134511 2a 2020a -0.03946985 -0.08904017 0.00217097 2a aa2b0 0.00241966 -0.08763658 0.00192510 2a a2b0a 0.00649857 0.08376499 -0.00178491 2a b2aa0 0.08293459 0.01790208 -0.00046132 2a ab20a 0.08018983 -0.00170498 -0.00023699 2a 220a0 0.07004242 0.00214577 -0.00002131 2a 20a02 -0.06994580 -0.00738826 0.00008916 2a 2b0aa 0.06959607 0.00203652 -0.00005613 a0 22a02 0.00042960 -0.00132554 -0.06853444 2a 0a220 -0.00093581 -0.06615225 0.00148541 2a aab20 0.00094759 -0.06119281 0.00140478 a0 2b2aa 0.00003867 -0.00120376 -0.05725762 2a baa20 -0.00354122 0.05724386 -0.00132258 2a aab02 -0.00138333 0.05645789 -0.00118653 2a 2aba0 -0.00596916 0.05576271 -0.00214425 2a 2aa0b -0.05382415 0.00784096 -0.00037248 a0 b2aa2 0.00002241 0.00115399 0.05356661 a0 a2220 0.00002327 0.00084628 0.05353263 2a 02a20 -0.05337200 -0.00120865 0.00000893 2a baa02 -0.01044024 -0.05206195 0.00106849 a0 22aab 0.00055858 0.00115548 0.05029391 2a 2aab0 0.00331576 0.05023301 -0.00131439 Energy: -224.75451212 -224.72053512 -224.69776292 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3375.83 500 700 610 900 950 970 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 * 78.77 31.59 47.04 0.02 REAL TIME * 89.92 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: 6 Maximum number of spin couplings: 42 Reference space: 195 conf 260 CSFs N elec internal: 9996 conf 21280 CSFs N-1 el internal: 15576 conf 58240 CSFs N-2 el internal: 12669 conf 76228 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: 10 Number of core orbitals: 5 ( 5 0 ) Number of closed-shell orbitals: 9 ( 9 0 ) Number of active orbitals: 7 ( 2 5 ) Number of external orbitals: 301 ( 198 103 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 7.26 sec, npass= 1 Memory used: 7.98 MW Number of p-space configurations: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -224.93949561 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.19D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 58240 Number of internal configurations: 10790 Number of singly external configurations: 8762270 Number of doubly external configurations: 5882097 Total number of contracted configurations: 14655157 Total number of uncontracted configurations: 1862084112 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.37D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 163.50434972 Core energy: -265.17377819 Zeroth-order valence energy: -17.92109205 Zeroth-order total energy: -119.59052051 First-order energy: -105.34897509 Diagonal Coupling coefficients finished. Storage: 5413971 words, CPU-Time: 0.17 seconds. Energy denominators for pairs finished in 0 passes. Storage: 518217 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 1.06229091 -0.01868727 -224.95818288 -0.01868727 -0.80307526 0.62D-01 0.16D+00 13.54 2 1 1 1.21677808 -0.84646789 -225.78596349 -0.82778061 0.00535762 0.58D-03 0.47D-03 40.55 3 1 1 1.20719572 -0.84561010 -225.78510571 0.00085778 -0.00106569 0.11D-04 0.51D-05 67.54 4 1 1 1.20779778 -0.84581511 -225.78531071 -0.00020501 0.00010563 0.30D-06 0.11D-06 94.49 5 1 1 1.20775191 -0.84580181 -225.78529741 0.00001330 -0.00001563 0.86D-08 0.28D-08 121.47 6 1 1 1.20775795 -0.84580366 -225.78529927 -0.00000185 0.00000214 0.29D-09 0.85D-10 148.43 7 1 1 1.20775721 -0.84580344 -225.78529904 0.00000022 -0.00000034 0.10D-10 0.28D-11 175.40 8 1 1 1.20775733 -0.84580347 -225.78529908 -0.00000004 0.00000005 0.37D-12 0.96D-13 202.34 Energies without level shift correction: 8 1 1 1.20775733 -0.78347627 -225.72297188 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00306894 0.00143327 Space S -0.14027002 0.05633338 Space P -0.64013731 0.14999068 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.5% S 4.4% 2.8% P 0.4% 84.5% 1.4% Initialization: 5.4% Other: 0.6% Total CPU: 202.3 seconds ===================================== gnormi= 1.00143327 gnorms= 0.05633338 gnormp= 0.14999068 gnorm= 1.20775733 ecorri= -0.00306894 ecorrs= -0.14027002 ecorrp= -0.64013731 ecorr= -0.84580347 Reference coefficients greater than 0.0500000 ============================================= 2222222222022200 0.9566168 222222222202/2\0 0.1129538 2222222222022002 -0.1122592 2222222222020220 -0.0934837 2222222222022020 -0.0857726 222222222202//\\ 0.0857080 22222222220/2\02 -0.0668613 22222222220/2\20 0.0656275 22222222220/\2/\ 0.0646970 22222222220220/\ 0.0533050 222222222202/\20 0.0531257 2222222222020202 -0.0500412 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 0.00143327 -0.00306894 0.83917731 Singles 0.05633338 -0.14027002 -0.30285759 Pairs 0.14999068 -0.64013731 -1.38212318 Total 1.20775733 -0.78347626 -0.84580347 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -224.93949561 Nuclear energy 163.50434972 Kinetic energy 225.35933142 One electron energy -628.10338191 Two electron energy 238.81373311 Virial quotient -1.00189017 Correlation energy -0.84580347 !RSPT2 STATE 1.1 Energy -225.785299077878 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -1.49016958 0.24431212 0.00000000 Dipole moment /Debye -3.78738519 0.62093881 0.00000000 !RSPT expec <1.1|H|1.1> -225.650330955054 Correlation energy -0.85851659 !RSPT3 STATE 1.1 Energy -225.798012191076 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3375.83 500 700 610 900 950 970 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 * 483.63 404.86 31.59 47.04 0.02 REAL TIME * 499.75 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: 2 Triplet Number of electrons: 36 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 162 conf 298 CSFs N elec internal: 9736 conf 32304 CSFs N-1 el internal: 15351 conf 101139 CSFs N-2 el internal: 10899 conf 140029 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: 10 Number of core orbitals: 5 ( 5 0 ) Number of closed-shell orbitals: 9 ( 9 0 ) Number of active orbitals: 7 ( 2 5 ) Number of external orbitals: 301 ( 198 103 ) 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: 25 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -224.75451212 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.28D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 101139 Number of internal configurations: 16354 Number of singly external configurations: 15156772 Number of doubly external configurations: 5882097 Total number of contracted configurations: 21055223 Total number of uncontracted configurations: 3420905370 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.45D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 163.50434972 Core energy: -265.17377819 Zeroth-order valence energy: -21.47485347 Zeroth-order total energy: -123.14428194 First-order energy: -101.61023018 Diagonal Coupling coefficients finished. Storage: 6500605 words, CPU-Time: 0.34 seconds. Energy denominators for pairs finished in 0 passes. Storage: 603661 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 1.06437913 -0.01931374 -224.77382586 -0.01931374 -0.74795231 0.64D-01 0.14D+00 4.41 2 1 1 1.20431128 -0.82109135 -225.57560347 -0.80177761 -0.00040195 0.27D-03 0.19D-03 49.81 3 1 1 1.20927136 -0.82364830 -225.57816042 -0.00255696 -0.00050271 0.44D-05 0.11D-05 95.29 4 1 1 1.20960157 -0.82375469 -225.57826681 -0.00010638 -0.00000078 0.13D-06 0.24D-07 140.69 5 1 1 1.20961661 -0.82375933 -225.57827145 -0.00000464 -0.00000446 0.92D-08 0.82D-09 186.08 6 1 1 1.20961827 -0.82375983 -225.57827195 -0.00000050 0.00000010 0.52D-09 0.57D-10 231.47 7 1 1 1.20961861 -0.82375994 -225.57827206 -0.00000010 -0.00000009 0.44D-10 0.34D-11 276.81 Energies without level shift correction: 7 1 1 1.20961861 -0.76087435 -225.51538647 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00442630 0.00220222 Space S -0.15014287 0.06419106 Space P -0.60630519 0.14322533 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.6% S 3.9% 3.9% P 0.3% 89.6% 0.9% Initialization: 0.3% Other: 0.5% Total CPU: 276.8 seconds ===================================== gnormi= 1.00220222 gnorms= 0.06419106 gnormp= 0.14322533 gnorm= 1.20961861 ecorri= -0.00442630 ecorrs= -0.15014287 ecorrp= -0.60630519 ecorr= -0.82375994 Reference coefficients greater than 0.0500000 ============================================= 2222222222/22/00 0.9402894 2222222222/2/\0/ -0.1332908 2222222222//2\/0 -0.1101903 2222222222/2\/0/ 0.0993014 2222222222/20/20 -0.0963130 2222222222/202/0 -0.0898824 2222222222//\20/ 0.0817031 2222222222/220/0 0.0700424 2222222222/20/02 -0.0699457 2222222222/2/0\/ -0.0663053 2222222222/2//0\ -0.0621507 2222222222//\//\ 0.0610933 2222222222/\2//0 0.0576163 2222222222/02/20 -0.0533718 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00220222 -0.00442629 0.81417567 Singles 0.06419106 -0.15014287 -0.32510409 Pairs 0.14322533 -0.60630517 -1.31283152 Total 1.20961861 -0.76087434 -0.82375994 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -224.75451212 Nuclear energy 163.50434972 Kinetic energy 224.95517736 One electron energy -623.21789579 Two electron energy 234.13527401 Virial quotient -1.00276986 Correlation energy -0.82375994 !RSPT2 STATE 1.2 Energy -225.578272055630 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 2.49667255 -1.91091223 0.00000000 Dipole moment /Debye 6.34549303 -4.85673631 0.00000000 !RSPT expec <1.2|H|1.2> -225.445134259144 Correlation energy -0.83538942 !RSPT3 STATE 1.2 Energy -225.589901539252 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3375.83 500 700 610 900 950 970 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 * 1075.85 592.21 404.86 31.59 47.04 0.02 REAL TIME * 1096.60 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: 2 Triplet Number of electrons: 36 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 162 conf 298 CSFs N elec internal: 9736 conf 32304 CSFs N-1 el internal: 15351 conf 101139 CSFs N-2 el internal: 10899 conf 140029 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: 10 Number of core orbitals: 5 ( 5 0 ) Number of closed-shell orbitals: 9 ( 9 0 ) Number of active orbitals: 7 ( 2 5 ) Number of external orbitals: 301 ( 198 103 ) 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: 25 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -224.72053512 1 -224.75451212 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.17D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 101139 Number of internal configurations: 16354 Number of singly external configurations: 15156772 Number of doubly external configurations: 5882097 Total number of contracted configurations: 21055223 Total number of uncontracted configurations: 3420905370 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D-01 FXMAX= 0.41D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 163.50434972 Core energy: -265.17377819 Zeroth-order valence energy: -21.63202827 Zeroth-order total energy: -123.30145674 First-order energy: -101.41907838 Diagonal Coupling coefficients finished. Storage: 6500605 words, CPU-Time: 0.35 seconds. Energy denominators for pairs finished in 0 passes. Storage: 603661 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 1.06244739 -0.01873422 -224.73926934 -0.01873422 -0.73631353 0.62D-01 0.14D+00 7.78 2 1 2 1.20167329 -0.81150622 -225.53204134 -0.79277200 -0.00082927 0.26D-03 0.18D-03 53.12 3 1 2 1.20757039 -0.81428510 -225.53482022 -0.00277888 -0.00032496 0.21D-05 0.11D-05 98.49 4 1 2 1.20797030 -0.81441120 -225.53494632 -0.00012610 -0.00000485 0.91D-07 0.13D-07 143.88 5 1 2 1.20799127 -0.81441759 -225.53495271 -0.00000639 -0.00000197 0.23D-08 0.54D-09 189.28 6 1 2 1.20799418 -0.81441846 -225.53495359 -0.00000088 -0.00000005 0.17D-09 0.17D-10 234.59 7 1 2 1.20799452 -0.81441856 -225.53495369 -0.00000010 -0.00000002 0.60D-11 0.11D-11 279.96 Energies without level shift correction: 7 1 2 1.20799452 -0.75202021 -225.47255533 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00420461 0.00212204 Space S -0.14494110 0.06247325 Space P -0.60287449 0.14339923 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.8% S 3.8% 3.9% P 0.3% 88.5% 0.9% Initialization: 0.3% Other: 0.5% Total CPU: 280.0 seconds ===================================== gnormi= 1.00212204 gnorms= 0.06247325 gnormp= 0.14339923 gnorm= 1.20799452 ecorri= -0.00420461 ecorrs= -0.14494110 ecorrp= -0.60287449 ecorr= -0.81441856 Reference coefficients greater than 0.0500000 ============================================= 2222222222/2/200 0.9289197 2222222222//\2/0 0.1284420 2222222222/2/002 -0.1264658 2222222222/2200/ 0.1116881 2222222222///2\0 -0.1011938 2222222222/2/020 -0.0923872 2222222222/2020/ -0.0890402 2222222222/2/\/0 0.0888026 2222222222//2\0/ 0.0844018 2222222222/2\//0 -0.0729749 2222222222///\20 -0.0706596 2222222222/0/220 -0.0661525 2222222222///\02 0.0651920 2222222222/2//\0 0.0580040 2222222222//2/0\ -0.0514451 RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00212204 -0.00420461 0.80531155 Singles 0.06247325 -0.14494109 -0.31393497 Pairs 0.14339923 -0.60287446 -1.30579514 Total 1.20799452 -0.75202016 -0.81441856 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -224.72053512 Nuclear energy 163.50434972 Kinetic energy 225.04486407 One electron energy -623.01340389 Two electron energy 233.97410049 Virial quotient -1.00217774 Correlation energy -0.81441856 !RSPT2 STATE 2.2 Energy -225.534953685981 Properties without orbital relaxation: !RSPT2 STATE 2.2 Dipole moment 2.58252940 -1.48748756 0.00000000 Dipole moment /Debye 6.56370507 -3.78056862 0.00000000 !RSPT expec <2.2|H|2.2> -225.404541086276 Correlation energy -0.82627549 !RSPT3 STATE 2.2 Energy -225.546810612907 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3375.83 500 700 610 900 950 970 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 * 1671.47 595.62 592.21 404.86 31.59 47.04 0.02 REAL TIME * 1696.60 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: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 2 Triplet Number of electrons: 36 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 162 conf 298 CSFs N elec internal: 9736 conf 32304 CSFs N-1 el internal: 15351 conf 101139 CSFs N-2 el internal: 10899 conf 140029 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: 10 Number of core orbitals: 5 ( 5 0 ) Number of closed-shell orbitals: 9 ( 9 0 ) Number of active orbitals: 7 ( 2 5 ) Number of external orbitals: 301 ( 198 103 ) 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: 25 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -224.69776292 2 -224.72053512 1 -224.75451212 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.11D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 101139 Number of internal configurations: 16354 Number of singly external configurations: 15156772 Number of doubly external configurations: 5882097 Total number of contracted configurations: 21055223 Total number of uncontracted configurations: 3420905370 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.54D-01 FXMAX= 0.36D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 163.50434972 Core energy: -265.17377819 Zeroth-order valence energy: -17.23954337 Zeroth-order total energy: -118.90897184 First-order energy: -105.78879108 Diagonal Coupling coefficients finished. Storage: 6500605 words, CPU-Time: 0.33 seconds. Energy denominators for pairs finished in 0 passes. Storage: 603661 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 3 1.07387850 -0.02216355 -224.71992647 -0.02216355 -0.81759717 0.74D-01 0.16D+00 8.43 2 1 3 1.23143097 -0.86297727 -225.56074019 -0.84081372 0.00619958 0.13D-02 0.70D-03 53.85 3 1 3 1.22149145 -0.86314328 -225.56090620 -0.00016601 -0.00179849 0.77D-04 0.16D-04 99.29 4 1 3 1.22228073 -0.86345946 -225.56122238 -0.00031618 0.00022774 0.57D-05 0.11D-05 144.70 5 1 3 1.22226094 -0.86345789 -225.56122081 0.00000157 -0.00006003 0.10D-05 0.70D-07 190.13 6 1 3 1.22226622 -0.86345991 -225.56122282 -0.00000202 0.00001084 0.10D-06 0.13D-07 235.55 7 1 3 1.22227285 -0.86346192 -225.56122484 -0.00000202 -0.00000401 0.24D-07 0.11D-08 280.95 8 1 3 1.22227186 -0.86346166 -225.56122458 0.00000027 0.00000086 0.24D-08 0.29D-09 326.28 9 1 3 1.22227311 -0.86346203 -225.56122495 -0.00000037 -0.00000042 0.65D-09 0.26D-10 371.66 Energies without level shift correction: 9 1 3 1.22227311 -0.79678010 -225.49454301 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00424213 0.00277569 Space S -0.15065558 0.06676938 Space P -0.64188239 0.15272804 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.6% S 3.8% 3.9% P 0.2% 89.0% 0.9% Initialization: 0.2% Other: 0.5% Total CPU: 371.7 seconds ===================================== gnormi= 1.00277569 gnorms= 0.06676938 gnormp= 0.15272804 gnorm= 1.22227311 ecorri= -0.00424213 ecorrs= -0.15065558 ecorrp= -0.64188239 ecorr= -0.86346203 Reference coefficients greater than 0.0500000 ============================================= 222222222/0222/0 0.9352660 222222222/02220/ 0.2065898 222222222/0220/2 -0.1460871 222222222/022/20 0.1427518 222222222/02/220 0.0904333 222222222/022/02 -0.0685343 222222222/022//\ 0.0580744 222222222/0/2\/2 -0.0545335 222222222/0/2220 0.0535326 222222222/02\2// -0.0525760 RESULTS FOR STATE 3.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00277569 -0.00424213 0.85426784 Singles 0.06676938 -0.15065565 -0.32652774 Pairs 0.15272804 -0.64188242 -1.39120212 Total 1.22227311 -0.79678020 -0.86346203 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -224.69776292 Nuclear energy 163.50434972 Kinetic energy 225.57716155 One electron energy -627.85575411 Two electron energy 238.79017944 Virial quotient -0.99992935 Correlation energy -0.86346203 !RSPT2 STATE 3.2 Energy -225.561224945708 Properties without orbital relaxation: !RSPT2 STATE 3.2 Dipole moment -0.60053065 -0.07588571 0.00000000 Dipole moment /Debye -1.52629669 -0.19286961 0.00000000 !RSPT expec <3.2|H|3.2> -225.406427445674 Correlation energy -0.86618169 !RSPT3 STATE 3.2 Energy -225.563944603648 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3375.83 500 700 610 900 950 970 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 * 2358.84 687.36 595.62 592.21 404.86 31.59 47.04 0.02 REAL TIME * 2389.26 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: 6 Maximum number of spin couplings: 42 Reference space: 195 conf 260 CSFs N elec internal: 9996 conf 21280 CSFs N-1 el internal: 15576 conf 58240 CSFs N-2 el internal: 12669 conf 76228 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: 10 Number of core orbitals: 5 ( 5 0 ) Number of closed-shell orbitals: 9 ( 9 0 ) Number of active orbitals: 7 ( 2 5 ) Number of external orbitals: 301 ( 198 103 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -224.93949561 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.19D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 58240 Number of internal configurations: 10790 Number of singly external configurations: 8762270 Number of doubly external configurations: 5882097 Total number of contracted configurations: 14655157 Total number of uncontracted configurations: 1862084112 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.37D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 163.50434972 Core energy: -265.17377819 Zeroth-order valence energy: -11.49584136 Zeroth-order total energy: -113.16526983 First-order energy: -111.77422578 Diagonal Coupling coefficients finished. Storage: 5413971 words, CPU-Time: 0.17 seconds. Energy denominators for pairs finished in 0 passes. Storage: 518217 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 1.05733919 -0.01720176 -224.95669736 -0.01720176 -0.79812005 0.57D-01 0.16D+00 3.21 2 1 1 1.21254237 -0.84130348 -225.78079909 -0.82410173 0.00475770 0.39D-03 0.43D-03 30.20 3 1 1 1.20310070 -0.84029397 -225.77978957 0.00100952 -0.00093292 0.62D-05 0.36D-05 57.20 4 1 1 1.20366743 -0.84048190 -225.77997751 -0.00018794 0.00008218 0.12D-06 0.62D-07 84.21 5 1 1 1.20362866 -0.84047054 -225.77996614 0.00001137 -0.00001143 0.27D-08 0.12D-08 111.19 6 1 1 1.20363317 -0.84047191 -225.77996752 -0.00000138 0.00000137 0.68D-10 0.30D-10 138.19 7 1 1 1.20363271 -0.84047177 -225.77996738 0.00000014 -0.00000020 0.19D-11 0.75D-12 165.16 8 1 1 1.20363277 -0.84047179 -225.77996740 -0.00000002 0.00000003 0.55D-13 0.20D-13 192.15 Energies without level shift correction: 8 1 1 1.20363277 -0.77938196 -225.71887757 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00299526 0.00135325 Space S -0.13690326 0.05270920 Space P -0.63948344 0.14957032 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.5% S 4.6% 3.0% P 0.5% 89.1% 1.4% Initialization: 0.3% Other: 0.6% Total CPU: 192.2 seconds ===================================== gnormi= 1.00135325 gnorms= 0.05270920 gnormp= 0.14957032 gnorm= 1.20363277 ecorri= -0.00299526 ecorrs= -0.13690326 ecorrp= -0.63948344 ecorr= -0.84047179 Reference coefficients greater than 0.0500000 ============================================= 2222222222022200 0.9566168 222222222202/2\0 0.1129538 2222222222022002 -0.1122592 2222222222020220 -0.0934837 2222222222022020 -0.0857726 222222222202//\\ 0.0857080 22222222220/2\02 -0.0668613 22222222220/2\20 0.0656275 22222222220/\2/\ 0.0646970 22222222220220/\ 0.0533050 222222222202/\20 0.0531257 2222222222020202 -0.0500412 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 0.00135325 -0.00299526 0.83401171 Singles 0.05270920 -0.13690326 -0.29526813 Pairs 0.14957032 -0.63948344 -1.37921537 Total 1.20363277 -0.77938196 -0.84047179 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -224.93949561 Nuclear energy 163.50434972 Kinetic energy 225.41795292 One electron energy -628.25430776 Two electron energy 238.96999064 Virial quotient -1.00160597 Correlation energy -0.84047179 !RSPT2 STATE 1.1 Energy -225.779967397811 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -1.51188541 0.25113392 0.00000000 Dipole moment /Debye -3.84257773 0.63827694 0.00000000 !RSPT expec <1.1|H|1.1> -225.652341443286 Correlation energy -0.85800460 !RSPT3 STATE 1.1 Energy -225.797500210078 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3375.83 500 700 610 900 950 970 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 * 2754.01 395.16 687.36 595.62 592.21 404.86 31.59 47.04 0.02 REAL TIME * 2788.20 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: 2 Triplet Number of electrons: 36 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 162 conf 298 CSFs N elec internal: 9736 conf 32304 CSFs N-1 el internal: 15351 conf 101139 CSFs N-2 el internal: 10899 conf 140029 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: 10 Number of core orbitals: 5 ( 5 0 ) Number of closed-shell orbitals: 9 ( 9 0 ) Number of active orbitals: 7 ( 2 5 ) Number of external orbitals: 301 ( 198 103 ) 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: 25 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -224.75451212 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.28D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 101139 Number of internal configurations: 16354 Number of singly external configurations: 15156772 Number of doubly external configurations: 5882097 Total number of contracted configurations: 21055223 Total number of uncontracted configurations: 3420905370 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.45D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 163.50434972 Core energy: -265.17377819 Zeroth-order valence energy: -15.30251777 Zeroth-order total energy: -116.97194623 First-order energy: -107.78256589 Diagonal Coupling coefficients finished. Storage: 6500605 words, CPU-Time: 0.34 seconds. Energy denominators for pairs finished in 0 passes. Storage: 603661 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 1.05579855 -0.01673957 -224.77125169 -0.01673957 -0.73768343 0.56D-01 0.14D+00 4.43 2 1 1 1.19387236 -0.80775467 -225.56226679 -0.79101510 -0.00048510 0.18D-03 0.17D-03 49.83 3 1 1 1.19869992 -0.81015058 -225.56466270 -0.00239591 -0.00041531 0.14D-05 0.72D-06 95.25 4 1 1 1.19900995 -0.81024850 -225.56476062 -0.00009792 -0.00000410 0.18D-07 0.64D-08 140.70 5 1 1 1.19902066 -0.81025176 -225.56476388 -0.00000326 -0.00000273 0.29D-09 0.95D-10 186.11 6 1 1 1.19902209 -0.81025219 -225.56476431 -0.00000043 -0.00000004 0.69D-11 0.18D-11 231.48 7 1 1 1.19902218 -0.81025221 -225.56476433 -0.00000002 -0.00000003 0.17D-12 0.41D-13 276.90 Energies without level shift correction: 7 1 1 1.19902218 -0.75054556 -225.50505768 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00415544 0.00188562 Space S -0.14276648 0.05593213 Space P -0.60362364 0.14120442 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.7% S 3.9% 3.9% P 0.3% 89.6% 0.8% Initialization: 0.3% Other: 0.5% Total CPU: 276.9 seconds ===================================== gnormi= 1.00188562 gnorms= 0.05593213 gnormp= 0.14120442 gnorm= 1.19902218 ecorri= -0.00415544 ecorrs= -0.14276648 ecorrp= -0.60362364 ecorr= -0.81025221 Reference coefficients greater than 0.0500000 ============================================= 2222222222/22/00 0.9402894 2222222222/2/\0/ -0.1332908 2222222222//2\/0 -0.1101903 2222222222/2\/0/ 0.0993014 2222222222/20/20 -0.0963130 2222222222/202/0 -0.0898824 2222222222//\20/ 0.0817031 2222222222/220/0 0.0700424 2222222222/20/02 -0.0699457 2222222222/2/0\/ -0.0663053 2222222222/2//0\ -0.0621507 2222222222//\//\ 0.0610933 2222222222/\2//0 0.0576163 2222222222/02/20 -0.0533718 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00188562 -0.00415544 0.80128016 Singles 0.05593213 -0.14276648 -0.30824739 Pairs 0.14120442 -0.60362362 -1.30328499 Total 1.19902218 -0.75054554 -0.81025221 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -224.75451212 Nuclear energy 163.50434972 Kinetic energy 224.91676589 One electron energy -623.13226939 Two electron energy 234.06315534 Virial quotient -1.00288106 Correlation energy -0.81025221 !RSPT2 STATE 1.2 Energy -225.564764334252 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 2.49797990 -1.94433094 0.00000000 Dipole moment /Debye 6.34881576 -4.94167262 0.00000000 !RSPT expec <1.2|H|1.2> -225.449173255817 Correlation energy -0.83291412 !RSPT3 STATE 1.2 Energy -225.587426236383 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3375.83 500 700 610 900 950 970 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 * 3346.45 592.44 395.16 687.36 595.62 592.21 404.86 31.59 47.04 0.02 REAL TIME * 3384.99 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: 2 Triplet Number of electrons: 36 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 162 conf 298 CSFs N elec internal: 9736 conf 32304 CSFs N-1 el internal: 15351 conf 101139 CSFs N-2 el internal: 10899 conf 140029 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: 10 Number of core orbitals: 5 ( 5 0 ) Number of closed-shell orbitals: 9 ( 9 0 ) Number of active orbitals: 7 ( 2 5 ) Number of external orbitals: 301 ( 198 103 ) 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: 25 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -224.72053512 1 -224.75451212 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.17D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 101139 Number of internal configurations: 16354 Number of singly external configurations: 15156772 Number of doubly external configurations: 5882097 Total number of contracted configurations: 21055223 Total number of uncontracted configurations: 3420905370 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D-01 FXMAX= 0.41D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 163.50434972 Core energy: -265.17377819 Zeroth-order valence energy: -15.47809173 Zeroth-order total energy: -117.14752020 First-order energy: -107.57301493 Diagonal Coupling coefficients finished. Storage: 6500605 words, CPU-Time: 0.34 seconds. Energy denominators for pairs finished in 0 passes. Storage: 603661 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 1.05348364 -0.01604509 -224.73658022 -0.01604509 -0.72558105 0.53D-01 0.14D+00 7.77 2 1 2 1.19066690 -0.79740590 -225.51794102 -0.78136081 -0.00084532 0.16D-03 0.16D-03 53.15 3 1 2 1.19649485 -0.80006102 -225.52059614 -0.00265512 -0.00026700 0.87D-06 0.77D-06 98.60 4 1 2 1.19685885 -0.80017451 -225.52070963 -0.00011349 -0.00000537 0.13D-07 0.55D-08 144.05 5 1 2 1.19687636 -0.80017980 -225.52071493 -0.00000529 -0.00000130 0.16D-09 0.85D-10 189.48 6 1 2 1.19687824 -0.80018036 -225.52071549 -0.00000056 -0.00000005 0.32D-11 0.12D-11 234.85 7 1 2 1.19687839 -0.80018041 -225.52071553 -0.00000005 -0.00000001 0.59D-13 0.25D-13 280.23 Energies without level shift correction: 7 1 2 1.19687839 -0.74111689 -225.46165202 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00390390 0.00177063 Space S -0.13718819 0.05377731 Space P -0.60002480 0.14133045 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.8% S 3.8% 3.9% P 0.3% 88.6% 0.9% Initialization: 0.3% Other: 0.5% Total CPU: 280.2 seconds ===================================== gnormi= 1.00177063 gnorms= 0.05377731 gnormp= 0.14133045 gnorm= 1.19687839 ecorri= -0.00390390 ecorrs= -0.13718819 ecorrp= -0.60002480 ecorr= -0.80018041 Reference coefficients greater than 0.0500000 ============================================= 2222222222/2/200 0.9289197 2222222222//\2/0 0.1284420 2222222222/2/002 -0.1264658 2222222222/2200/ 0.1116881 2222222222///2\0 -0.1011938 2222222222/2/020 -0.0923872 2222222222/2020/ -0.0890402 2222222222/2/\/0 0.0888026 2222222222//2\0/ 0.0844018 2222222222/2\//0 -0.0729749 2222222222///\20 -0.0706596 2222222222/0/220 -0.0661525 2222222222///\02 0.0651920 2222222222/2//\0 0.0580040 2222222222//2/0\ -0.0514451 RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00177063 -0.00390390 0.79175032 Singles 0.05377731 -0.13718818 -0.29624287 Pairs 0.14133045 -0.60002477 -1.29568786 Total 1.19687839 -0.74111686 -0.80018041 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -224.72053512 Nuclear energy 163.50434972 Kinetic energy 224.97281532 One electron energy -622.86664936 Two electron energy 233.84158410 Virial quotient -1.00243541 Correlation energy -0.80018041 !RSPT2 STATE 2.2 Energy -225.520715534348 Properties without orbital relaxation: !RSPT2 STATE 2.2 Dipole moment 2.58758634 -1.45530943 0.00000000 Dipole moment /Debye 6.57655769 -3.69878534 0.00000000 !RSPT expec <2.2|H|2.2> -225.409295370271 Correlation energy -0.82436227 !RSPT3 STATE 2.2 Energy -225.544897390682 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3375.83 500 700 610 900 950 970 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 RS3 MULTI INT RESTART CPU TIMES * 3942.36 595.91 592.44 395.16 687.36 595.62 592.21 404.86 31.59 47.04 0.02 REAL TIME * 3985.29 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: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 2 Triplet Number of electrons: 36 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 162 conf 298 CSFs N elec internal: 9736 conf 32304 CSFs N-1 el internal: 15351 conf 101139 CSFs N-2 el internal: 10899 conf 140029 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: 10 Number of core orbitals: 5 ( 5 0 ) Number of closed-shell orbitals: 9 ( 9 0 ) Number of active orbitals: 7 ( 2 5 ) Number of external orbitals: 301 ( 198 103 ) 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: 25 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -224.69776292 2 -224.72053512 1 -224.75451212 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.11D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 101139 Number of internal configurations: 16354 Number of singly external configurations: 15156772 Number of doubly external configurations: 5882097 Total number of contracted configurations: 21055223 Total number of uncontracted configurations: 3420905370 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.54D-01 FXMAX= 0.36D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 163.50434972 Core energy: -265.17377819 Zeroth-order valence energy: -11.04818910 Zeroth-order total energy: -112.71761757 First-order energy: -111.98014535 Diagonal Coupling coefficients finished. Storage: 6500605 words, CPU-Time: 0.34 seconds. Energy denominators for pairs finished in 0 passes. Storage: 603661 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 3 1.06037227 -0.01811168 -224.71587460 -0.01811168 -0.80251959 0.60D-01 0.16D+00 8.42 2 1 3 1.21733802 -0.84568661 -225.54344952 -0.82757493 0.00505305 0.70D-03 0.54D-03 53.87 3 1 3 1.20707023 -0.84515333 -225.54291624 0.00053328 -0.00128459 0.16D-04 0.84D-05 99.30 4 1 3 1.20788347 -0.84543789 -225.54320081 -0.00028457 0.00013571 0.56D-06 0.22D-06 144.75 5 1 3 1.20781053 -0.84541709 -225.54318000 0.00002081 -0.00002494 0.22D-07 0.74D-08 190.20 6 1 3 1.20782211 -0.84542062 -225.54318354 -0.00000354 0.00000362 0.10D-08 0.29D-09 235.53 7 1 3 1.20782061 -0.84542015 -225.54318307 0.00000047 -0.00000071 0.51D-10 0.12D-10 280.91 8 1 3 1.20782090 -0.84542024 -225.54318316 -0.00000009 0.00000012 0.27D-11 0.60D-12 326.27 Energies without level shift correction: 8 1 3 1.20782090 -0.78307397 -225.48083689 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00381474 0.00216141 Space S -0.14108959 0.05538280 Space P -0.63816964 0.15027670 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.8% S 3.8% 3.8% P 0.3% 88.7% 0.8% Initialization: 0.2% Other: 0.5% Total CPU: 326.3 seconds ===================================== gnormi= 1.00216141 gnorms= 0.05538280 gnormp= 0.15027670 gnorm= 1.20782090 ecorri= -0.00381474 ecorrs= -0.14108959 ecorrp= -0.63816964 ecorr= -0.84542024 Reference coefficients greater than 0.0500000 ============================================= 222222222/0222/0 0.9352660 222222222/02220/ 0.2065898 222222222/0220/2 -0.1460871 222222222/022/20 0.1427518 222222222/02/220 0.0904333 222222222/022/02 -0.0685343 222222222/022//\ 0.0580744 222222222/0/2\/2 -0.0545335 222222222/0/2220 0.0535326 222222222/02\2// -0.0525760 RESULTS FOR STATE 3.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00216141 -0.00381474 0.83718328 Singles 0.05538280 -0.14108956 -0.30464550 Pairs 0.15027670 -0.63816963 -1.37795802 Total 1.20782090 -0.78307393 -0.84542024 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -224.69776292 Nuclear energy 163.50434972 Kinetic energy 225.62819006 One electron energy -628.03549926 Two electron energy 238.98796638 Virial quotient -0.99962324 Correlation energy -0.84542024 !RSPT2 STATE 3.2 Energy -225.543183158624 Properties without orbital relaxation: !RSPT2 STATE 3.2 Dipole moment -0.59222640 -0.06169444 0.00000000 Dipole moment /Debye -1.50519077 -0.15680137 0.00000000 !RSPT expec <3.2|H|3.2> -225.412690256573 Correlation energy -0.86350414 !RSPT3 STATE 3.2 Energy -225.561267051217 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3375.83 500 700 610 900 950 970 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 RS3 RS3 MULTI INT CPU TIMES * 4584.33 641.96 595.91 592.44 395.16 687.36 595.62 592.21 404.86 31.59 47.04 REAL TIME * 4632.15 SEC DISK USED * 11.02 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -225.561267051217 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 -225.56126705 -225.54489739 -225.58742624 -225.79750021 -225.56394460 -225.54681061 -225.58990154 -225.79801219 ********************************************************************************************************************************** Molpro calculation terminated