Working directory : /state/partition2/1192376/molpro.jbCkArNEyB/ Global scratch directory : /state/partition2/1192376/molpro.jbCkArNEyB/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1192376/molpro.jbCkArNEyB/ id : irsamc Nodes nprocs compute-14-5.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,diazomethane, CASPT3(10,10)/aug-cc-pVTZ S0, triplet 1A1, 2A1 calculation (comple memory,2000,m file,2,diazo_sa3cas10_avtz_3a1.wfu GEOMTYP=xyz BOHR GEOMETRY={ 5 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 -2.30830005 N 0.00000000 0.00000000 0.14457890 N 0.00000000 0.00000000 2.29923216 H 0.00000000 1.79875201 -3.24272317 H 0.00000000 -1.79875201 -3.24272317} BASIS=AVTZ INT {MULTI occ,9,4,3,0 closed,5,0,1,0 wf,22,1,0 wf,22,1,2 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,22,1,0} {RS3,shift=0.3 wf,22,1,2} {RS3,shift=0.3 state,1,2 wf,22,1,2} {RS3,shift=0.3,ipea=0.25 wf,22,1,0} {RS3,shift=0.3,ipea=0.25 wf,22,1,2} {RS3,shift=0.3,ipea=0.25 state,1,2 wf,22,1,2} Commands initialized (810), CPU time= 0.00 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 * diazomethane, CASPT3(10,10)/aug-cc-pVTZ S0, triplet 1A1, 2A1 calculati 64 bit serial version DATE: 08-Dec-21 TIME: 22:01:48 ********************************************************************************************************************************** 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 diazo_sa3cas10_avtz_3a1.wfu assigned. Implementation=df Size= 21.67 MB PROGRAM * RESTART Reading variables from file 2 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 22.00000000 _PROGRAM = MULTI _DMX(2:3) = 0.00000000 0.00000000 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(1:3) = -0.60204093 -0.88568520 0.51392810 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.44565068 _HOMO = 2.20000000 _EHOMO = -0.25085307 _LUMO = 3.30000000 _ELUMO = 0.25595456 _ENERGY(1:3) = -148.06114434 -147.90446072 -147.82821635 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -147.93127380 _ENUC = 61.23094290 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2142.20000000 _STATUS = 1.00000000 _DATE = 08-Oct-21 _LASTORB = MCSCF _PGROUP = C2v _TIME = 16:18:15 _DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:3) = 5.58494399 5.58494399 5.58494399 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = -3.22856922 -3.22856922 -3.22856922 _SYM_CATION = 2.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.11 0.00 REAL TIME * 0.18 SEC DISK USED * 33.14 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 -2.308300050 2 N 7.00 0.000000000 0.000000000 0.144578900 3 N 7.00 0.000000000 0.000000000 2.299232160 4 H 1.00 0.000000000 1.798752010 -3.242723170 5 H 1.00 0.000000000 -1.798752010 -3.242723170 Bond lengths in Bohr (Angstrom) 1-2 2.452878950 1-4 2.026981835 1-5 2.026981835 2-3 2.154653260 ( 1.298007641) ( 1.072632594) ( 1.072632594) ( 1.140193403) Bond angles 1-2-3 180.00000000 2-1-4 117.45116060 2-1-5 117.45116060 4-1-5 125.09767880 NUCLEAR CHARGE: 22 NUMBER OF PRIMITIVE AOS: 255 NUMBER OF SYMMETRY AOS: 224 NUMBER OF CONTRACTIONS: 184 ( 73A1 + 40B1 + 49B2 + 22A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 3 ( 3A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 14 ( 7A1 + 3B1 + 4B2 + 0A2 ) NUCLEAR REPULSION ENERGY 61.23094290 Eigenvalues of metric 1 0.295E-04 0.835E-04 0.109E-03 0.322E-03 0.417E-03 0.874E-03 0.116E-02 0.134E-02 2 0.937E-03 0.177E-02 0.598E-02 0.794E-02 0.114E-01 0.159E-01 0.267E-01 0.406E-01 3 0.627E-04 0.544E-03 0.693E-03 0.143E-02 0.196E-02 0.324E-02 0.488E-02 0.842E-02 4 0.544E-02 0.102E-01 0.228E-01 0.566E-01 0.906E-01 0.185E+00 0.240E+00 0.298E+00 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 225.706 MB (compressed) written to integral file ( 61.0%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 37398346. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15999475 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 46269082. AND WROTE 34861050. INTEGRALS IN 101 RECORDS. CPU TIME: 0.68 SEC, REAL TIME: 0.92 SEC SORT2 READ 34861050. AND WROTE 37398346. INTEGRALS IN 861 RECORDS. CPU TIME: 0.55 SEC, REAL TIME: 0.77 SEC FILE SIZES: FILE 1: 256.5 MBYTE, FILE 4: 423.7 MBYTE, TOTAL: 680.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 208.16 500 700 610 900 950 970 1002 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 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 3.96 3.83 0.00 REAL TIME * 5.04 SEC DISK USED * 670.40 MB ********************************************************************************************************************************** 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: 6 ( 5 0 1 0 ) Number of active orbitals: 10 ( 4 4 2 0 ) Number of external orbitals: 168 ( 64 36 46 22 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 5068 (16144 determinants, 63504 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Triplet Space symmetry=1 Number of states: 2 Number of CSFs: 7428 (11076 determinants, 44100 intermediate states) Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2142.2 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: 880 ( 22 closed/active, 366 closed/virtual, 0 active/active, 492 active/virtual ) Total number of variables: 39176 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 17 47 0 -147.93127380 -147.93127380 -0.00000000 0.00007897 0.00000000 0.00000001 0.32E-08 1.17 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.55E-08) Final energy: -147.93127380 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 2 1 s 0.99836 2.1 2.00000 0.00000 3 1 s 0.99903 3.1 2.00000 0.00000 1 1 s 1.00052 4.1 2.00000 0.00000 3 2 s 0.89080 3 4 s 0.28226 3 1 pz 0.29798 5.1 2.00000 0.00000 1 2 s -0.71718 1 1 pz 0.27427 3 2 s 0.26946 4 1 s -0.67618 4 3 s 0.32149 6.1 1.00000 0.00000 1 1 pz -0.37297 2 2 s -0.87390 3 1 pz 0.35583 7.1 1.00000 0.00000 1 1 pz 0.39526 2 1 pz -0.76168 3 1 pz 0.60162 8.1 1.00000 0.00000 1 2 s 0.44844 1 4 s -0.30945 1 1 pz 0.66492 2 2 s -1.33623 2 5 s -0.27879 2 1 pz -0.29497 3 2 s 0.53005 3 4 s 0.38537 3 1 pz -1.01000 9.1 1.00000 0.00000 1 2 s 0.57034 1 1 pz 0.79248 1 2 pz 0.27065 1 2 d0 0.26523 2 2 s -0.26789 2 5 s -0.26205 2 1 pz 1.67115 2 3 pz -0.47445 3 2 s -0.49308 3 4 s -0.33430 3 1 pz 0.72045 1.2 1.00000 0.00000 2 1 px 0.71212 3 1 px 0.50319 2.2 1.00000 0.00000 1 1 px 0.71215 3 1 px -0.60232 3.2 1.00000 0.00000 1 1 px -0.60494 2 1 px 0.76832 3 1 px -0.66261 4.2 1.00000 0.00000 1 1 px -0.26743 1 4 px 1.31042 2 3 px -0.25714 2 4 px -0.60134 3 4 px 0.50625 1.3 2.00000 0.00000 1 1 py 0.69961 4 1 s 0.85410 4 3 s -0.49640 2.3 1.00000 0.00000 2 1 py -0.70106 3 1 py -0.59955 3.3 1.00000 0.00000 2 1 py -1.02307 3 1 py 0.95386 CI Coefficients of symmetry 1 (Singlet) ======================================= 2200 2200 20 0.94867281 2200 2020 20 -0.16429309 2200 2200 02 -0.12882997 2200 0220 20 -0.06050213 2200 b2a0 ab 0.05809777 2200 a2b0 ba 0.05809777 Energy: -148.06114434 CI Coefficients of symmetry 1 (Triplet) ======================================= 2200 2aa0 20 0.90437110 0.33953854 2200 2a0a 20 -0.33249619 0.88653632 2200 2aa0 02 -0.12903028 -0.04835824 2200 2a0a 02 0.04744360 -0.12626247 2200 abaa 20 -0.05410498 0.10358823 2200 0a2a 20 0.02335350 -0.08344702 2200 aa20 ba 0.05985196 0.02225305 2200 baaa 20 0.02574891 -0.05930343 2200 baaa ab 0.01463384 -0.05872186 2200 aaba 20 0.00146685 -0.05819043 2200 a2a0 ba -0.05640504 -0.02113013 2200 aaba ba 0.02107989 -0.05550997 Energy: -147.90446072 -147.82821635 Results for state 1.1 Singlet ============================= !MCSCF STATE 1.1 Singlet Energy -148.061144338393 Nuclear energy 61.23094290 Kinetic energy 148.35871725 One electron energy -321.21809494 Two electron energy 111.92600770 Virial ratio 1.99799423 !MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -0.60204093 Dipole moment /Debye 0.00000000 0.00000000 -1.53023540 Results for state 1.1 Triplet ============================= !MCSCF STATE 1.1 Triplet Energy -147.904460721328 Nuclear energy 61.23094290 Kinetic energy 148.66851309 One electron energy -320.98414208 Two electron energy 111.84873846 Virial ratio 1.99486070 !MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -0.88568519 Dipole moment /Debye 0.00000000 0.00000000 -2.25118722 Results for state 2.1 Triplet ============================= !MCSCF STATE 2.1 Triplet Energy -147.828216352542 Nuclear energy 61.23094290 Kinetic energy 147.36038763 One electron energy -316.88216976 Two electron energy 107.82301051 Virial ratio 2.00317473 !MCSCF STATE 2.1 Triplet Dipole moment 0.00000000 0.00000000 0.51392810 Dipole moment /Debye 0.00000000 0.00000000 1.30627494 State-averaged charge density matrix saved on record 2142.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1 Singlet|DMZ|1.1 Singlet> -0.602040926032 au = -1.530235400460 Debye !MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -0.885685194096 au = -2.251187218453 Debye !MCSCF expec <2.1 Triplet|DMZ|2.1 Triplet> 0.513928100712 au = 1.306274937461 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.71168 2 1 s 0.99836 2.1 2.00000 -15.67453 3 1 s 0.99903 3.1 2.00000 -11.31605 1 1 s 1.00052 4.1 2.00000 -0.99108 3 2 s 0.89080 3 4 s 0.28226 3 1 pz 0.29798 5.1 2.00000 -0.92501 1 2 s -0.71718 1 1 pz 0.27427 3 2 s 0.26946 4 1 s -0.67618 4 3 s 0.32149 6.1 1.98394 -1.23236 1 1 pz -0.26106 2 2 s -0.86994 3 1 pz 0.49374 7.1 1.97799 -0.95212 1 1 pz 0.47461 2 1 pz -0.76113 3 1 pz 0.49357 8.1 0.02331 0.65622 1 2 s 0.61223 1 4 s -0.30367 1 1 pz 0.89055 2 2 s -1.34820 2 5 s -0.34983 2 1 pz 0.27378 2 3 pz -0.35595 3 2 s 0.33697 3 4 s 0.25285 3 1 pz -0.71498 9.1 0.01526 1.20598 1 2 s 0.39004 1 1 pz 0.52819 1 2 pz 0.25647 2 1 pz 1.67407 2 3 pz -0.37776 3 2 s -0.64079 3 4 s -0.44288 3 1 pz 1.01446 1.2 1.95905 -0.67136 2 1 px 0.71171 3 1 px 0.50777 2.2 1.31227 -0.26203 1 1 px 0.70911 3 1 px -0.60389 3.2 0.34752 0.05157 1 4 px 1.12173 2 1 px -0.47651 2 3 px -0.27205 2 4 px -0.53956 3 3 px 0.25342 3 4 px 0.45538 4.2 0.38004 0.13602 1 1 px -0.66316 1 4 px 0.68294 2 1 px 0.61843 2 4 px -0.26578 3 1 px -0.61299 1.3 2.00000 -0.67630 1 1 py 0.69961 4 1 s 0.85410 4 3 s -0.49640 2.3 1.93180 -0.61480 2 1 py -0.70799 3 1 py -0.59306 3.3 0.06881 0.22410 2 1 py -1.01829 3 1 py 0.95791 Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 (Singlet) ======================================= 2200 2200 20 0.94903874 2200 2002 20 -0.14387866 2200 2200 02 -0.12898334 2200 20ab 20 0.05477417 2200 20ba 20 -0.05477417 Energy: -148.06114434 CI Coefficients of symmetry 1 (Triplet) ======================================= 2200 2aa0 20 0.71274952 0.62922533 2200 2a0a 20 -0.64727847 0.71076717 2200 abaa 20 -0.05384244 -0.10348691 2200 2aa0 02 -0.10146384 -0.08962155 2200 2a0a 02 0.09210433 -0.10114542 2200 0aa2 20 -0.02140049 -0.06957287 2200 baaa 20 0.01663640 0.06151982 2200 baaa ab 0.01476056 0.05842897 Energy: -147.90446072 -147.82821635 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 222.25 500 700 610 900 950 970 1002 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 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 5.72 1.77 3.83 0.00 REAL TIME * 7.14 SEC DISK USED * 670.40 MB ********************************************************************************************************************************** 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: 22 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 2489 conf 5068 CSFs N elec internal: 74593 conf 248094 CSFs N-1 el internal: 74173 conf 407784 CSFs N-2 el internal: 41181 conf 348627 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 10 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 3 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 10 ( 4 4 2 0 ) Number of external orbitals: 168 ( 64 36 46 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.30 sec, npass= 1 Memory used: 0.94 MW Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -148.06114434 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.53D-04 Number of N-2 electron functions: 169 Number of N-1 electron functions: 407784 Number of internal configurations: 62762 Number of singly external configurations: 18151184 Number of doubly external configurations: 612048 Total number of contracted configurations: 18825994 Total number of uncontracted configurations: 1315650482 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 61.23094290 Core energy: -150.41089099 Zeroth-order valence energy: -11.72189349 Zeroth-order total energy: -100.90184158 First-order energy: -47.15930275 Diagonal Coupling coefficients finished. Storage:21035320 words, CPU-Time: 1.73 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4490390 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 1.03741760 -0.01122528 -148.07236962 -0.01122528 -0.37419753 0.37D-01 0.55D-01 8.88 2 1 1 1.09538601 -0.40621163 -148.46735597 -0.39498635 -0.00067280 0.64D-03 0.27D-03 18.32 3 1 1 1.09515584 -0.40899513 -148.47013947 -0.00278350 -0.00190696 0.21D-04 0.58D-05 27.71 4 1 1 1.09556928 -0.40920040 -148.47034473 -0.00020527 0.00000287 0.91D-06 0.22D-06 37.09 5 1 1 1.09562224 -0.40921961 -148.47036394 -0.00001921 -0.00005563 0.50D-07 0.10D-07 46.46 6 1 1 1.09563404 -0.40922334 -148.47036768 -0.00000373 -0.00000010 0.32D-08 0.56D-09 55.80 7 1 1 1.09563669 -0.40922417 -148.47036851 -0.00000083 -0.00000228 0.23D-09 0.37D-10 65.10 8 1 1 1.09563724 -0.40922430 -148.47036864 -0.00000013 -0.00000002 0.19D-10 0.26D-11 74.40 Energies without level shift correction: 8 1 1 1.09563724 -0.38053313 -148.44167746 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00726561 0.00346550 Space S -0.12055124 0.03817394 Space P -0.25271628 0.05399780 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.2% S 23.9% 27.8% P 0.3% 34.2% 0.1% Initialization: 3.7% Other: 3.7% Total CPU: 74.4 seconds ===================================== gnormi= 1.00346550 gnorms= 0.03817394 gnormp= 0.05399780 gnorm= 1.09563724 ecorri= -0.00726561 ecorrs= -0.12055124 ecorrp= -0.25271628 ecorr= -0.40922430 Reference coefficients greater than 0.0500000 ============================================= 2222002200220 0.9490388 2222002002220 -0.1438787 2222002200202 -0.1289832 222200/20\2/\ -0.0776874 22220020/\220 0.0774618 222/\02/0\220 0.0691327 2222002/0\2/\ 0.0648882 222200/2\02/\ 0.0569210 222/0\22002/\ 0.0567120 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 0.00346550 -0.00726554 0.39359726 Singles 0.03817394 -0.12055109 -0.25928080 Pairs 0.05399780 -0.25271624 -0.54354077 Total 1.09563724 -0.38053287 -0.40922430 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -148.06114434 Nuclear energy 61.23094290 Kinetic energy 148.36680489 One electron energy -320.63273238 Two electron energy 110.93142085 Virial quotient -1.00069803 Correlation energy -0.40922430 !RSPT2 STATE 1.1 Energy -148.470368636739 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.57411634 Dipole moment /Debye 0.00000000 0.00000000 -1.45925819 !RSPT expec <1.1|H|1.1> -148.449064241625 Correlation energy -0.42501950 !RSPT3 STATE 1.1 Energy -148.486163841797 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 222.25 500 700 610 900 950 970 1002 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 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 339.20 333.48 1.77 3.83 0.00 REAL TIME * 348.03 SEC DISK USED * 985.18 MB ********************************************************************************************************************************** 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: 22 Maximum number of shells: 7 Maximum number of spin couplings: 1001 Reference space: 2237 conf 7428 CSFs N elec internal: 73711 conf 425700 CSFs N-1 el internal: 73213 conf 758883 CSFs N-2 el internal: 39189 conf 678900 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 10 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 3 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 10 ( 4 4 2 0 ) Number of external orbitals: 168 ( 64 36 46 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -147.90446072 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.32D-03 Number of N-2 electron functions: 169 Number of N-1 electron functions: 758883 Number of internal configurations: 106272 Number of singly external configurations: 33748846 Number of doubly external configurations: 612048 Total number of contracted configurations: 34467166 Total number of uncontracted configurations: 2558156118 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D+00 FXMAX= 0.27D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 61.23094290 Core energy: -150.41089099 Zeroth-order valence energy: -11.34245125 Zeroth-order total energy: -100.52239934 First-order energy: -47.38206138 Diagonal Coupling coefficients finished. Storage:42076779 words, CPU-Time: 2.94 seconds. Energy denominators for pairs finished in 0 passes. Storage:20496411 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 1.04669013 -0.01400704 -147.91846776 -0.01400704 -0.38393192 0.47D-01 0.55D-01 16.33 2 1 1 1.10336032 -0.41863804 -148.32309876 -0.40463100 -0.00111444 0.74D-03 0.34D-03 36.26 3 1 1 1.10428876 -0.42215534 -148.32661606 -0.00351730 -0.00227718 0.32D-04 0.68D-05 56.05 4 1 1 1.10466307 -0.42236975 -148.32683047 -0.00021441 -0.00000316 0.15D-05 0.39D-06 75.84 5 1 1 1.10475303 -0.42240141 -148.32686213 -0.00003166 -0.00007321 0.92D-07 0.17D-07 95.53 6 1 1 1.10476487 -0.42240524 -148.32686596 -0.00000383 -0.00000043 0.65D-08 0.12D-08 115.13 7 1 1 1.10476956 -0.42240670 -148.32686742 -0.00000146 -0.00000328 0.48D-09 0.81D-10 134.68 8 1 1 1.10477018 -0.42240684 -148.32686756 -0.00000014 -0.00000004 0.42D-10 0.64D-11 154.24 9 1 1 1.10477049 -0.42240691 -148.32686763 -0.00000007 -0.00000018 0.36D-11 0.52D-12 173.86 Energies without level shift correction: 9 1 1 1.10477049 -0.39097577 -148.29543649 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00673069 0.00326649 Space S -0.13366537 0.04776317 Space P -0.25057971 0.05374083 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.3% S 18.4% 50.7% P 0.2% 19.8% 0.1% Initialization: 2.5% Other: 2.9% Total CPU: 173.9 seconds ===================================== gnormi= 1.00326649 gnorms= 0.04776317 gnormp= 0.05374083 gnorm= 1.10477049 ecorri= -0.00673069 ecorrs= -0.13366537 ecorrp= -0.25057971 ecorr= -0.42240691 Reference coefficients greater than 0.0500000 ============================================= 2222002//0220 0.7127485 2222002/0/220 -0.6472796 2222002//0202 -0.1014635 2222002/0/202 0.0921046 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 0.00326649 -0.00673067 0.40786331 Singles 0.04776317 -0.13366533 -0.28882183 Pairs 0.05374083 -0.25057970 -0.54144839 Total 1.10477049 -0.39097570 -0.42240691 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -147.90446072 Nuclear energy 61.23094290 Kinetic energy 148.66057421 One electron energy -320.35689948 Two electron energy 110.79908895 Virial quotient -0.99775524 Correlation energy -0.42240691 !RSPT2 STATE 1.1 Energy -148.326867634026 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.84062393 Dipole moment /Debye 0.00000000 0.00000000 -2.13665291 !RSPT expec <1.1|H|1.1> -148.296656222037 Correlation energy -0.43328603 !RSPT3 STATE 1.1 Energy -148.337746748414 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 222.25 500 700 610 900 950 970 1002 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 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 1130.83 791.63 333.48 1.77 3.83 0.00 REAL TIME * 1155.15 SEC DISK USED * 1.55 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: 22 Maximum number of shells: 7 Maximum number of spin couplings: 1001 Reference space: 2237 conf 7428 CSFs N elec internal: 73711 conf 425700 CSFs N-1 el internal: 73213 conf 758883 CSFs N-2 el internal: 39189 conf 678900 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 10 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 3 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 10 ( 4 4 2 0 ) Number of external orbitals: 168 ( 64 36 46 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -147.82821635 1 -147.90446072 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.34D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 758883 Number of internal configurations: 106272 Number of singly external configurations: 33748846 Number of doubly external configurations: 612048 Total number of contracted configurations: 34467166 Total number of uncontracted configurations: 2558156118 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.34D+00 FXMAX= 0.30D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 61.23094290 Core energy: -150.41089099 Zeroth-order valence energy: -13.79210090 Zeroth-order total energy: -102.97204899 First-order energy: -44.85616736 Diagonal Coupling coefficients finished. Storage:42076779 words, CPU-Time: 2.88 seconds. Energy denominators for pairs finished in 0 passes. Storage:20496411 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 1.04261663 -0.01278499 -147.84100134 -0.01278499 -0.34501546 0.43D-01 0.46D-01 28.20 2 1 2 1.09640860 -0.38964486 -148.21786122 -0.37685987 -0.00395416 0.61D-03 0.19D-03 48.04 3 1 2 1.10038399 -0.39358224 -148.22179859 -0.00393737 -0.00182676 0.24D-04 0.44D-05 67.83 4 1 2 1.10083567 -0.39380564 -148.22202199 -0.00022340 -0.00014341 0.13D-05 0.23D-06 87.49 5 1 2 1.10093710 -0.39384027 -148.22205662 -0.00003463 -0.00005876 0.92D-07 0.14D-07 107.18 6 1 2 1.10095596 -0.39384620 -148.22206256 -0.00000593 -0.00000724 0.75D-08 0.10D-08 126.82 7 1 2 1.10096135 -0.39384787 -148.22206422 -0.00000166 -0.00000277 0.80D-09 0.85D-10 146.38 8 1 2 1.10096256 -0.39384819 -148.22206454 -0.00000032 -0.00000043 0.84D-10 0.77D-11 165.92 9 1 2 1.10096295 -0.39384830 -148.22206465 -0.00000010 -0.00000017 0.11D-10 0.79D-12 185.49 Energies without level shift correction: 9 1 2 1.10096295 -0.36355941 -148.19177576 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00894889 0.00462458 Space S -0.12740856 0.04734721 Space P -0.22720196 0.04899116 ===================================== Analysis of CPU times by interactions ===================================== I S P I 11.4% S 17.2% 47.5% P 0.2% 18.6% 0.0% Initialization: 2.4% Other: 2.7% Total CPU: 185.5 seconds ===================================== gnormi= 1.00462458 gnorms= 0.04734721 gnormp= 0.04899116 gnorm= 1.10096295 ecorri= -0.00894889 ecorrs= -0.12740856 ecorrp= -0.22720196 ecorr= -0.39384830 Reference coefficients greater than 0.0500000 ============================================= 2222002/0/220 0.7107672 2222002//0220 0.6292253 222200/\//220 -0.1166759 2222002/0/202 -0.1011455 2222002//0202 -0.0896215 2222000//2220 -0.0695729 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 0.00462458 -0.00894887 0.37445934 Singles 0.04734721 -0.12740850 -0.27604640 Pairs 0.04899116 -0.22720195 -0.49226124 Total 1.10096295 -0.36355932 -0.39384830 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -147.82821635 Nuclear energy 61.23094290 Kinetic energy 148.08620544 One electron energy -317.29684464 Two electron energy 107.84383709 Virial quotient -1.00091743 Correlation energy -0.39384830 !RSPT2 STATE 2.1 Energy -148.222064648339 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.52110980 Dipole moment /Debye 0.00000000 0.00000000 1.32452899 !RSPT expec <2.1|H|2.1> -148.195104249466 Correlation energy -0.40392999 !RSPT3 STATE 2.1 Energy -148.232146345843 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 222.25 500 700 610 900 950 970 1002 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 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 1933.83 802.99 791.63 333.48 1.77 3.83 0.00 REAL TIME * 1974.09 SEC DISK USED * 1.55 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: 22 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 2489 conf 5068 CSFs N elec internal: 74593 conf 248094 CSFs N-1 el internal: 74173 conf 407784 CSFs N-2 el internal: 41181 conf 348627 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 10 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 3 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 10 ( 4 4 2 0 ) Number of external orbitals: 168 ( 64 36 46 22 ) Molecular orbitals read from record 2142.2 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 -148.06114434 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.53D-04 Number of N-2 electron functions: 169 Number of N-1 electron functions: 407784 Number of internal configurations: 62762 Number of singly external configurations: 18151184 Number of doubly external configurations: 612048 Total number of contracted configurations: 18825994 Total number of uncontracted configurations: 1315650482 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 61.23094290 Core energy: -150.41089099 Zeroth-order valence energy: -7.82246586 Zeroth-order total energy: -97.00241395 First-order energy: -51.05873039 Diagonal Coupling coefficients finished. Storage:21035320 words, CPU-Time: 1.65 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4490390 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 1.03493984 -0.01048195 -148.07162629 -0.01048195 -0.37133505 0.35D-01 0.55D-01 8.38 2 1 1 1.09267485 -0.40269285 -148.46383719 -0.39221089 -0.00078965 0.55D-03 0.25D-03 17.75 3 1 1 1.09240242 -0.40532010 -148.46646444 -0.00262725 -0.00180964 0.17D-04 0.52D-05 27.10 4 1 1 1.09279210 -0.40551122 -148.46665556 -0.00019112 -0.00000364 0.71D-06 0.19D-06 36.44 5 1 1 1.09284198 -0.40552911 -148.46667345 -0.00001789 -0.00005084 0.37D-07 0.87D-08 45.78 6 1 1 1.09285253 -0.40553244 -148.46667678 -0.00000332 -0.00000039 0.23D-08 0.46D-09 55.10 7 1 1 1.09285495 -0.40553320 -148.46667754 -0.00000076 -0.00000200 0.15D-09 0.29D-10 64.38 8 1 1 1.09285543 -0.40553331 -148.46667765 -0.00000011 -0.00000003 0.12D-10 0.20D-11 73.65 Energies without level shift correction: 8 1 1 1.09285543 -0.37767668 -148.43882102 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00709630 0.00327048 Space S -0.11858264 0.03601085 Space P -0.25199775 0.05357410 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.2% S 24.1% 28.0% P 0.3% 34.4% 0.1% Initialization: 3.0% Other: 3.7% Total CPU: 73.7 seconds ===================================== gnormi= 1.00327048 gnorms= 0.03601085 gnormp= 0.05357410 gnorm= 1.09285543 ecorri= -0.00709630 ecorrs= -0.11858264 ecorrp= -0.25199775 ecorr= -0.40553331 Reference coefficients greater than 0.0500000 ============================================= 2222002200220 0.9490388 2222002002220 -0.1438787 2222002200202 -0.1289832 222200/20\2/\ -0.0776874 22220020/\220 0.0774618 222/\02/0\220 0.0691327 2222002/0\2/\ 0.0648882 222200/2\02/\ 0.0569210 222/0\22002/\ 0.0567120 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 0.00327048 -0.00709624 0.39029373 Singles 0.03601085 -0.11858251 -0.25465795 Pairs 0.05357410 -0.25199771 -0.54116909 Total 1.09285543 -0.37767646 -0.40553331 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -148.06114434 Nuclear energy 61.23094290 Kinetic energy 148.39843820 One electron energy -320.69623793 Two electron energy 110.99861738 Virial quotient -1.00045984 Correlation energy -0.40553331 !RSPT2 STATE 1.1 Energy -148.466677647027 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.58144267 Dipole moment /Debye 0.00000000 0.00000000 -1.47787986 !RSPT expec <1.1|H|1.1> -148.450177998754 Correlation energy -0.42515756 !RSPT3 STATE 1.1 Energy -148.486301898381 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 222.25 500 700 610 900 950 970 1002 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 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 2266.59 332.76 802.99 791.63 333.48 1.77 3.83 0.00 REAL TIME * 2313.63 SEC DISK USED * 1.55 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: 22 Maximum number of shells: 7 Maximum number of spin couplings: 1001 Reference space: 2237 conf 7428 CSFs N elec internal: 73711 conf 425700 CSFs N-1 el internal: 73213 conf 758883 CSFs N-2 el internal: 39189 conf 678900 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 10 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 3 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 10 ( 4 4 2 0 ) Number of external orbitals: 168 ( 64 36 46 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -147.90446072 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.32D-03 Number of N-2 electron functions: 169 Number of N-1 electron functions: 758883 Number of internal configurations: 106272 Number of singly external configurations: 33748846 Number of doubly external configurations: 612048 Total number of contracted configurations: 34467166 Total number of uncontracted configurations: 2558156118 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D+00 FXMAX= 0.27D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 61.23094290 Core energy: -150.41089099 Zeroth-order valence energy: -7.71531635 Zeroth-order total energy: -96.89526444 First-order energy: -51.00919629 Diagonal Coupling coefficients finished. Storage:42076779 words, CPU-Time: 2.92 seconds. Energy denominators for pairs finished in 0 passes. Storage:20496411 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 1.03785466 -0.01135640 -147.91581712 -0.01135640 -0.37424989 0.38D-01 0.53D-01 16.30 2 1 1 1.09334933 -0.40623377 -148.31069449 -0.39487737 -0.00130581 0.54D-03 0.27D-03 36.15 3 1 1 1.09390754 -0.40926207 -148.31372279 -0.00302830 -0.00197464 0.20D-04 0.50D-05 55.73 4 1 1 1.09427092 -0.40945448 -148.31391520 -0.00019241 -0.00002301 0.78D-06 0.24D-06 75.37 5 1 1 1.09433698 -0.40947774 -148.31393846 -0.00002326 -0.00005763 0.44D-07 0.10D-07 94.95 6 1 1 1.09434865 -0.40948144 -148.31394216 -0.00000370 -0.00000164 0.26D-08 0.62D-09 114.53 7 1 1 1.09435179 -0.40948242 -148.31394314 -0.00000098 -0.00000232 0.19D-09 0.38D-10 133.95 8 1 1 1.09435239 -0.40948256 -148.31394328 -0.00000014 -0.00000012 0.15D-10 0.28D-11 153.71 Energies without level shift correction: 8 1 1 1.09435239 -0.38117684 -148.28563756 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00635711 0.00282378 Space S -0.12688142 0.03940557 Space P -0.24793831 0.05212304 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.0% S 18.3% 50.1% P 0.3% 19.5% 0.1% Initialization: 2.9% Other: 2.9% Total CPU: 153.7 seconds ===================================== gnormi= 1.00282378 gnorms= 0.03940557 gnormp= 0.05212304 gnorm= 1.09435239 ecorri= -0.00635711 ecorrs= -0.12688142 ecorrp= -0.24793831 ecorr= -0.40948256 Reference coefficients greater than 0.0500000 ============================================= 2222002//0220 0.7127485 2222002/0/220 -0.6472796 2222002//0202 -0.1014635 2222002/0/202 0.0921046 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 0.00282378 -0.00635705 0.39582398 Singles 0.03940557 -0.12688127 -0.27260679 Pairs 0.05212304 -0.24793826 -0.53269974 Total 1.09435239 -0.38117658 -0.40948256 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -147.90446072 Nuclear energy 61.23094290 Kinetic energy 148.70403853 One electron energy -320.45655419 Two electron energy 110.91166800 Virial quotient -0.99737670 Correlation energy -0.40948256 !RSPT2 STATE 1.1 Energy -148.313943280812 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.85345288 Dipole moment /Debye 0.00000000 0.00000000 -2.16926085 !RSPT expec <1.1|H|1.1> -148.298486886770 Correlation energy -0.43120350 !RSPT3 STATE 1.1 Energy -148.335664219553 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 222.25 500 700 610 900 950 970 1002 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 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 3036.29 769.70 332.76 802.99 791.63 333.48 1.77 3.83 0.00 REAL TIME * 3096.70 SEC DISK USED * 1.55 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: 22 Maximum number of shells: 7 Maximum number of spin couplings: 1001 Reference space: 2237 conf 7428 CSFs N elec internal: 73711 conf 425700 CSFs N-1 el internal: 73213 conf 758883 CSFs N-2 el internal: 39189 conf 678900 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 10 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 3 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 10 ( 4 4 2 0 ) Number of external orbitals: 168 ( 64 36 46 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -147.82821635 1 -147.90446072 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.34D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 758883 Number of internal configurations: 106272 Number of singly external configurations: 33748846 Number of doubly external configurations: 612048 Total number of contracted configurations: 34467166 Total number of uncontracted configurations: 2558156118 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.34D+00 FXMAX= 0.30D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 61.23094290 Core energy: -150.41089099 Zeroth-order valence energy: -10.18033439 Zeroth-order total energy: -99.36028248 First-order energy: -48.46793387 Diagonal Coupling coefficients finished. Storage:42076779 words, CPU-Time: 2.95 seconds. Energy denominators for pairs finished in 0 passes. Storage:20496411 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 1.03521683 -0.01056505 -147.83878140 -0.01056505 -0.33700465 0.35D-01 0.45D-01 28.20 2 1 2 1.08612297 -0.37759216 -148.20580851 -0.36702711 -0.00354358 0.45D-03 0.17D-03 48.00 3 1 2 1.08951019 -0.38104854 -148.20926490 -0.00345639 -0.00160970 0.16D-04 0.35D-05 67.89 4 1 2 1.08986812 -0.38122736 -148.20944371 -0.00017882 -0.00011856 0.66D-06 0.16D-06 87.59 5 1 2 1.08993914 -0.38125168 -148.20946804 -0.00002432 -0.00004675 0.36D-07 0.76D-08 107.27 6 1 2 1.08995160 -0.38125559 -148.20947195 -0.00000391 -0.00000543 0.22D-08 0.44D-09 126.90 7 1 2 1.08995469 -0.38125655 -148.20947291 -0.00000096 -0.00000191 0.15D-09 0.28D-10 146.40 8 1 2 1.08995535 -0.38125672 -148.20947307 -0.00000017 -0.00000029 0.11D-10 0.19D-11 165.94 Energies without level shift correction: 8 1 2 1.08995535 -0.35427011 -148.18248647 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00836298 0.00390038 Space S -0.12086530 0.03865671 Space P -0.22504183 0.04739826 ===================================== Analysis of CPU times by interactions ===================================== I S P I 12.8% S 16.9% 46.5% P 0.2% 18.1% 0.1% Initialization: 2.7% Other: 2.7% Total CPU: 165.9 seconds ===================================== gnormi= 1.00390038 gnorms= 0.03865671 gnormp= 0.04739826 gnorm= 1.08995535 ecorri= -0.00836298 ecorrs= -0.12086530 ecorrp= -0.22504183 ecorr= -0.38125672 Reference coefficients greater than 0.0500000 ============================================= 2222002/0/220 0.7107672 2222002//0220 0.6292253 222200/\//220 -0.1166759 2222002/0/202 -0.1011455 2222002//0202 -0.0896215 2222000//2220 -0.0695729 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 0.00390038 -0.00836293 0.36325646 Singles 0.03865671 -0.12086516 -0.26014433 Pairs 0.04739826 -0.22504180 -0.48436885 Total 1.08995535 -0.35426988 -0.38125672 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -147.82821635 Nuclear energy 61.23094290 Kinetic energy 148.01570957 One electron energy -317.21954738 Two electron energy 107.77913141 Virial quotient -1.00130907 Correlation energy -0.38125672 !RSPT2 STATE 2.1 Energy -148.209473070614 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.48386299 Dipole moment /Debye 0.00000000 0.00000000 1.22985704 !RSPT expec <2.1|H|2.1> -148.197443509722 Correlation energy -0.40244114 !RSPT3 STATE 2.1 Energy -148.230657489393 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 222.25 500 700 610 900 950 970 1002 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 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 3819.63 783.34 769.70 332.76 802.99 791.63 333.48 1.77 3.83 0.00 REAL TIME * 3893.07 SEC DISK USED * 1.55 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -148.230657489393 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -148.23065749 -148.33566422 -148.48630190 -148.23214635 -148.33774675 -148.48616384 -147.82821635 ********************************************************************************************************************************** Molpro calculation terminated