ࡱ> q, !3 "#$%&'()*+-./012?456789:;<=>L@ABCDEFGHIJKTMNOPQRSjVWXYZ[\]^_`abcdefghiklmnoprstuvwyz{|}~Root EntryHp$J0j~[Molecules@ԋ0j~[DocumentSheet @ԋp/z[  @LabelM001M001Pf.?u@?i5?B@QK?T((a?潔qO?"*P-Spw?QI A?rD:&9?6spҐ??# Verbose Mode: 1 # new Keys: 'OPT HF 6-311+G** SCF=RESTRICTED ' # old Keys: '' # new Prop: 'PRINTMO ' # old Prop: '' # Graphic : 1 # hessian : '6-311G*' (1) # wavefn : '6-311G*' (1) TitlesLabelsCalculatorSheetDataM0001 Hp$J@ԋ0j~[MoleculeRules  Commands  # IRS : 0 # product#: 5 # Avail RAM: 103.04 Mb # Descriptor: OPT HF | PROP # Unix : run. ? qchem semiP prop #BEGIN PCtalk MarkArchiveIncomplete CopyArchiveToPreviousArchive RunInitializeJob OPT HF 6-311+G** SCF=RESTRICTED EndStep Ru OPT HF 6-311+G** SCF=RESTRICTED M001 0 3 8 0.000000000 0.000000000 0.000000000 ENDCART ATOMLABELS "O1" ENDATOMLABELS BEGINPROPIN PRINTMO ENDPROPIN pdateGraphics # MoleculeH Ph1O10000000 0.000000000 ENDCART ATOMLABELS "O1" ENDATOMLABELS9OPT HF 6-311+G** PRINTMO SCF=RESTRICTEDMLABELSnQChem OPT HF 6-311+G** SCF=RESTRICTED EndStep RunSemiempirical AM1 ONLYPROPIN EndStep RunProperty OPT HF 6-311+G** SCF=RESTRICTED EndStep UpdateGraphics # Molecule Mode: 'Pending With Archive' [4] e' [4] ] ) RelUNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFStrt.exeSNormal exit from: C:\PROGRAM FIInput  GeometryACalculations 9Graphics@ԋpȷLES\WAVEFUNCTION\SPARTAN04V101\WFQM.exeUNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFSemi.exeUNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFProp.exemson, T.R. Furlani, M.S. Lee, A.M. Lee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroski, H. Dachsel, W.M. Zhang, P.P. Korambath, J. Baker, E.F. C. Byrd, T. VOutput JArchiveTOutput2U)JobLogRan Voorhis, M. Oumi, S. Hirata, C.P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B.G. Johnson, P.M.W. Gill, M. Head-Gordon, J.A. Pople Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright 1995 - 2003 ---------------------------------------------------- 4:30:47 2005 M001 UNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARPropertyArchive xGraphic1Graphic2Graphic3TAN04V101\WFStrt.exeUNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFAbin.exeUNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFSemi.exeUNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFProp.exeYWORDS 1 BEGIN "PRINTMO" END PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING SYM_STRING = "C1" PROP STRING PRINT_COORDS = "PRINTED" PROP VALUE E_KCAL = -46927.63329 PROP STRING DO_QSAR = "STARTED" PROP VALUE AGraphic4Graphic5OutputOutput2Spartan '04 Quantum Mechanics Program: (PC/x86) Release 121 Job type: Geometry optimization. Method: ROHF Basis set: 6-311+G** Number of shells: 6 Number of basis functions: 22 SCF model: A restricted Hartree-Fock SCF calculation will be performed using Geometric Direct Minimization Reason for exit: Sucessful completion Quantum Mechanics Program CPU Time : 000:00:05.9 Quantum Mechanics Program Wall Time: 000:00:06.3 Spartan '04 Semi-Empirical Program: (PC/x86) External AB INITIO PROGRAM: converted archive file Jobname.Temp 1 22 6 13 0 3 22 0 ROHF 6-311+G(d,p) OPT GEOMETRY 8 0.0000000 0.0000000 0.0000000 BASIS 0 6 1 1 0 1 3 7 1 0 1 1 10 1 0 1 1 11 1 0 1 1 12 1 0 2 1 13 1 1 8.5885000000D+003 1.2050128859D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.2972300000D+003 2.2162047744D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.9929600000D+002 3.6274524983D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 8.7377100000D+001 4.8884523076D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.5678900000D+001 4.8357205177D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 3.7400400000D+000 5.3822949480D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 4.2117500000D+001 1.3419577962D+000 5.5840175343D+000 0.0000000000D+000 0.0000000000D+000 9.6283700000D+000 3.5871143115D+000 5.7333656931D+000 0.0000000000D+000 0.0000000000D+000 2.8533200000D+000 -5.1234678571D-003 4.3329547351D+000 0.0000000000D+000 0.0000000000D+000 9.0566100000D-001 6.6165917942D-001 1.2593521004D+000 0.0000000000D+000 0.0000000000D+000 2.5561100000D-001 2.5620921555D-001 2.5906844127D-001 0.0000000000D+000 0.0000000000D+000 8.4500000000D-002 1.1169985875D-001 6.4939804084D-002 0.0000000000D+000 0.0000000000D+000 1.2920000000D+000 0.0000000000D+000 0.0000000000D+000 2.5770263255D+000 0.0000000000D+000 ENERGY -7.4802097266D+001 0.0000000000D+00 WAVEFUNC 6-311+G(d,p) QCHEM -2.0708810175D+001 -1.4059496702D+000 -6.0677547052D-001 -7.0377687735D-001 -7.0377687720D-001 1.8055085805D-001 2.1903741576D-001 2.1903741867D-001 2.3325073612D-001 1.1436486005D+000 1.1436486016D+000 1.1968914974D+000 1.4036399449D+000 2.9895431132D+000 2.9895431132D+000 3.0555542134D+000 3.0555542135D+000 3.0775060711D+000 5.3167281791D+000 5.3167281793D+000 5.3943762853D+000 5.1298765982D+001 5.5161850489D-001 4.7199046408D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 4.4804845694D-003 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -6.6523552504D-004 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.1036336747D-004 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -1.6326000028D-004 -2.8277461395D-004 2.9134933129D-008 0.0000000000D+000 -8.0011806135D-011 -1.2632035046D-001 -2.1293474927D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 6.3641430673D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 4.9567871809D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -1.2038967944D-002 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -6.4000315505D-004 -1.1085179070D-003 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0.0000000000D+000 0.0000000000D+000 0.0000 Release 121 Semi-empirical Property Calculation M001 Solvation implemented only for closed shell systems Energy Due to Solvation Memory Used: 20.03 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.1 Semi-Empirical Program Wall Time: 000:00:00.1 Spartan '04 Properties Program: (PC/x86) Release 121 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 3 Electrons: 8 Cartesian Coordinates (Angstroms) Atom X Y Z --------- ------------- ------------- ------------- 1 O O1 0.0000000 0.0000000 0.0000000 Point Group = C1 Order = 1 Nsymop = 1 Alpha Spin Molecular Orbital Coefficients MO: 1 2 3 4 5 Eigenvalues: -20.70881 -1.40595 -0.60678 -0.70378 -0.70378 (ev): -563.51564 -38.25785 -16.51121 -19.15075 -19.15075 A A A A A 1 O1 S 0.55162 -0.12632 0.00000 0.00000 0.00000 2 O1 S 0.47199 -0.21293 0.00000 0.00000 0.00000 3 O1 PX 0.00000 0.00000 0.00002 0.00000 0.31945 4 O1 PY 0.00000 0.00000 0.30707 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A 1 O1 S 0.00000 -2.24640 2 O1 S 0.00000 2.32951 3 O1 PX 0.00007 0.00000 4 O1 PY 1.27951 0.00000 5 O1 PZ 0.00000 0.00000 6 O1 S 0.00000 -0.24542 7 O1 PX -0.00008 0.00000 8 O1 PY -1.49762 0.00000 9 O1 PZ 0.00000 0.00000 10 O1 S 0.00000 0.22603 11 O1 PX 0.00004 0.00000 12 O1 PY 0.82157 0.00000 13 O1 PZ 0.00000 0.00000 14 O1 S 0.00000 -0.09012 15 O1 PX -0.00002 0.00000 16 O1 PY -0.29742 0.00000 17 O1 PZ 0.00000 0.00000 18 O1 DZ**2 0.00000 0.00008 19 O1 DXX-YY 0.00000 0.00014 20 O1 DXY 0.00000 0.00000 21 O1 DD+000 -2.4542327460D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.2602710826D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -9.0115261442D-002 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 7.8046447893D-005 1.3518041278D-004 -1.3927955670D-008 0.0000000000D+000 3.8249646309D-011 BETA -2.0636267311D+001 -1.0870603406D+000 -5.2646987042D-001 1.6600708803D-001 1.6600708854D-001 1.9693261074D-001 2.4219723873D-001 2.4219724165D-001 2.3869410790D-001 1.2671901051D+000 1.2671901061D+000 1.2244236708D+000 1.4825460179D+000 3.2326768738D+000 3.2326768738D+000 3.1945908543D+000 3.1945908545D+000 3.1819626824D+000 5.4703556630D+000 5.4703556633D+000 5.4324896423D+000 5.1337751847D+001 5.5161850489D-001 4.7199046408D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 4.4804845683D-003 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -6.6523552593D-004 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.1036336750D-004 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -1.6326000028D-004 -2.8277461395D-004 2.9134933129D-008 0.0000000000D+000 -8.0011806135D-011 -1.2632035046D-001 -2.1293474927D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 6.3641430673D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 4.9567871809D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -1.2038967944D-002 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -6.4000315505D-004 -1.1085179070D-003 1.1421320461D-007 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0.0000000000D+000 3.8454376980D-001 -1.9810224171D-005 0.0000000000D+000 0.0000000000D+000 1.6415067897D-002 -8.4564151640D-007 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 3.3805405375D-002 5.4318546443D-002 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -9.6440234642D-002 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -1.0074644649D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.5971141403D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -1.3508311117D-003 -2.3397081027D-003 2.4106562515D-007 0.0000000000D+000 -6.6202643529D-010 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -1.3345943609D-008 -9.4333354817D-002 0.0000000000D+000 0.0000000000D+000 -9.8908759442D-009 -6.9911850904D-002 0.0000000000D+000 -4.7125287868D-012 -7.3187255000D-008 -5.1731075678D-001 0.0000000000D+000 1.1572500887D-011 1.7971528762D-007 1.2702847638D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -9.4333354664D-002 4.8596941090D-006 0.0000000000D+000 0.0000000000D+000 -6.9911850116D-002 3.6015914998D-006 0.0000000000D+000 0.0000000000D+000 -5.1731075798D-001 2.6649874044D-005 0.0000000000D+000 0.0000000000D+000 1.2702847629D+000 -6.5440217999D-005 XZ 0.00000 0.00000 22 O1 DYZ 0.00000 0.00000 Reason for exit: Successful completion Properties Program CPU Time : 000:00:00.2 Properties Program Wall Time: 000:00:00.2 ARGET = "PC/x86" PROP VALUE BE_TIME_MIN = 0.003000000000 PROP VALUE BE_TIME_MIN = 0.002000000000 PROP STRING PROP_KEYWORDS 1 BEGIN "PRINTMO" END PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING SYM_STRING = "C1" PROP STRING PRINT_COORDS = "PRINTED" PROP VALUE E_KCAL = Spartan '04 build 121 (Nov 14 2003) Wavefunction Developers: B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham W.J. Pietro, Jianguo Yu Q-Chem Developers: J. Kong, C.A. White, A.I. Krylov, C.D. Sherrill, R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroski, H. Dachsel, W.M. Zhang, P.P. Korambath, J. Baker, E.F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C.P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B.G. Johnson, P.M.W. Gill, M. Head-Gordon, J.A. Pople Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright 1995 - 2003 ---------------------------------------------------- Spartan 'O4 Quantum Mechanics Module 121 Windows PC (Intel x86) -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment M001 $end $molecule 0 3 8 0 0 0 $end $rem JOBTYPE OPT TIDY_SYM TRUE EXCHANGE HF BASIS 6-311+G** UNRESTRICTED FALSE USE_SP_DERIV 2 GEOM_OPT_HESSIAN READ EXTERNAL_HESSIAN TRUE GUI GUI_SPARTAN TERSE_OUTPUT TRUE $end $opt $end -------------------------------------------------------------- Processing $rem in C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\auxdir\preferences. (Site specific preferences.) ... THRESH 9 ... SCF_CONVERGENCE 7 ... SMALL_PROD_XCMAT 9 ... BASIS_LIN_DEP_THRESH 5 ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Querying system for available memory ... MEM_TOTAL 98 MB Processing $rem in the input. ... JOBTYPE OPT ... TIDY_SYM TRUE ... EXCHANGE HF ... BASIS 6-311+G** ... UNRESTRICTED FALSE ... USE_SP_DERIV 2 ... GEOM_OPT_HESSIAN READ ... EXTERNAL_HESSIAN TRUE ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Total Memory Limit in MB = 98 Mega-Array Size in MB = 31 ##################################################### # Entering fldman.exe on Sun Sep 18 10:15:53 2005 # ##################################################### Requested basis set is 6-311+G(d,p) There are 6 shells and 22 basis functions ##################################################### # Entering gesman.exe on Sun Sep 18 10:15:54 2005 # ##################################################### Smallest overlap matrix eigenvalue = 7.57E-002 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Sep 18 10:15:55 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-007 --------------------------------------- Cycle Energy RMS Gradient --------------------------------------- 1 -71.8376077304 1.11E+000 2 -73.8036402478 4.02E-001 3 -74.6708742047 2.23E-001 4 -74.7873967233 4.76E-002 5 -74.8010091421 9.97E-003 6 -74.8019333282 5.23E-003 7 -74.8020931200 8.58E-004 8 -74.8020969034 2.43E-004 9 -74.8020972653 1.39E-005 10 -74.8020972660 1.05E-006 11 -74.8020972660 6.29E-008 Convergence criterion met --------------------------------------- SCF time: CPU 2.72 s wall 2724.00 s ##################################################### # Entering anlman.exe on Sun Sep 18 10:15:58 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O 0.000000 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -4.6157 XY -0.0001 YY -5.8957 XZ 0.0000 YZ 0.0000 ZZ -4.6157 Traceless Quadrupole Moments (Debye-Ang) QXX 1.2800 QYY -2.5600 QZZ 1.2800 QXY -0.0002 QXZ 0.0000 QYZ 0.0000 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 ZZZ 0.0000 Traceless Octapole Moments (Debye-Ang^2) XXX 0.0000 YYY 0.0000 ZZZ 0.0000 XXY 0.0000 XXZ 0.0000 XYY 0.0000 XYZ 0.0000 XZZ 0.0000 YYZ 0.0000 YZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -3.0394 XXXY 0.0000 XXYY -1.3129 XYYY 0.0000 YYYY -4.8380 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -1.0131 XYZZ 0.0000 YYZZ -1.3129 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -3.0394 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 0.0000 XXXY 0.0000 XXXZ 0.0000 XXYY 0.0000 XXYZ 0.0000 XXZZ 0.0000 XYYY 0.0000 XYYZ 0.0000 XYZZ 0.0000 XZZZ 0.0000 YYYY 0.0000 YYYZ 0.0000 YYZZ 0.0000 YZZZ 0.0000 ZZZZ 0.0000 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Sep 18 10:15:58 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Sep 18 10:15:59 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: UHF/ABASIS Number of shells: 6 1 S shells 4 SP shells 1 5D shells Number of basis functions: 22 Number of electrons: 8 Number of heavy atoms: 1 Number of hydrogens: 0 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 3 Memory model: direct 3.2 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ O 1 0.0000000 0.0000000 0.0000000 E(HF) = -74.8020973 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:00.1 Fast HF Program Wall Time: 000:00:00.1 Gradient of SCF Energy 1 1 0.0000000 2 0.0000000 3 0.0000000 Max gradient component = 0.000E+000 RMS gradient = 0.000E+000 Gradient time: CPU 0.13 s wall 130.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Sep 18 10:15:59 2005 # ##################################################### ##################################################### # Entering anlman.exe on Sun Sep 18 10:15:59 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O 0.000000 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -4.6157 XY -0.0001 YY -5.8957 XZ 0.0000 YZ 0.0000 ZZ -4.6157 Traceless Quadrupole Moments (Debye-Ang) QXX 1.2800 QYY -2.5600 QZZ 1.2800 QXY -0.0002 QXZ 0.0000 QYZ 0.0000 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 ZZZ 0.0000 Traceless Octapole Moments (Debye-Ang^2) XXX 0.0000 YYY 0.0000 ZZZ 0.0000 XXY 0.0000 XXZ 0.0000 XYY 0.0000 XYZ 0.0000 XZZ 0.0000 YYZ 0.0000 YZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -3.0394 XXXY 0.0000 XXYY -1.3129 XYYY 0.0000 YYYY -4.8380 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -1.0131 XYZZ 0.0000 YYZZ -1.3129 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -3.0394 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 0.0000 XXXY 0.0000 XXXZ 0.0000 XXYY 0.0000 XXYZ 0.0000 XXZZ 0.0000 XYYY 0.0000 XYYZ 0.0000 XYZZ 0.0000 XZZZ 0.0000 YYYY 0.0000 YYYZ 0.0000 YYZZ 0.0000 YZZZ 0.0000 ZZZZ 0.0000 ----------------------------------------------------------------- ---F6--- Total job wall time: 6.1e+003 s =LpX쩸Gjk768l88WA8}7z65`4SoC87ū&O3A895.9NE9$Ƚ8)8?˱7i65EKeVsoo[?p vC4{9;=9<:Yt9M9~>88;=7i%6lc5DfNw@Gdɵmk^=ƺp11N9:rt0:e1:\:9S8H76Jm5;S`\0PYӺm5}CZDa;8&?:-$::"::j(D9X9,r8V7Y644a9ƷǷոr% )/ipAqF:z;;/oJ; :Ɋ:"G9z88786(52R_ökq_ܺG4λ)wS]л7f:;8;S;(*N:EK:C,9p!8R7d6H5Vd_*uã.SFú΄)!:R71:;8;R;'K::CR 9#/87,65V86qK~6$ .ֻo,:ysv;c;.g; c::!O9x8̴7L6f51F9:^Z^.jI^]._$:+S6:m:::g߯9(y9*E8T7Wo63 4cةعp[7wmU1ѯq`׹3r9:X9:99|$8(8:#7g̼6k55CCQǸ2Y =$R9l:%@:=\:x9D19/876q5!dGӗfϥc W \b6d%EFG9:GI:c>:59|9SE8a766/5W0@#Vֺ6-cӺE?39J:G.5:cc:5+99R87Z65>淫?212)κ765H:7p5*k7uߴt4c 5w55a5k47Qv|-Qab픵t 56d~66PG55r)4$8< 'H5-`467/7G7J.6}X69a54tgm9o﫾xpxFܡ.y?757p 77SP7u6w64L5a_- |&VԜ]h}?.7Tm8j^8z8U-8v7x.65v4fY2U%U*oܼeF۸b0t3 8'>[8݉88R8bS77&6O5RX=R8׆C˷*t,6S7+f,7C?76_65ph5w4hĵpNpLn~]<56_6~6JX5jS5l4y9׵\{ȵn崼x4ċ5p5i5Z$5&4~=EvrUֵ234W4v4D(VR6ju3Z48,i4R4Xq4 4]:hѓJ4C5K5h|59;47tp){ĮrN.(Q5//5֗m5950O5m4)[ ԵJ+Vm: !:5X6;6V6*|5:E5Fi4O-8yQz7^566B06wm6B54XV"ܵP 7"]uضNnY666ʔ6?64=585";6X!v6Q6N6o664o[55IXVw㶚Ŷ z"&5+66/6\Q6u6d<5!4 =H#cᎶ*>TUŶ8=)569a6TF6(545D4$vlY>.&k5,5ӫ5"5c5iض4\7i`dõF|ജ4]45H5dnE56P4ﴳe㴛64y4K4)4oBʑ ,#3&c343volume PCvolume=ahomo-1 resolution=med completedB\B\B\>x)Tvl-a|Md^QUw]ǵΫsS0`hÀ02]7o2{r}$Eㄬ_µc̵re m:nt 뵫kk|-}.V ⵵iP㵌YյgqQ =+Uѻ]T=~ɚ'vJi+޲&w_^N첐F$3<03J3p4[44{333H;3u44!43I34>h88ִ X?$?\Ѻ:ȵϜ"-_ǵ~ghLضf3ڵ0N*YuϘp$||I,VuzGـ5?%&rCTTڶp%L絼^2A6jJ #RE-DȾ"~ҙ"= VBTᶇ{hykٵ{F!ww Ʒ .е@פ,yv> a!lB̸B! v9|¶U:轵s5JB wv a.{05 i /˸뮸g!S[+o춆uδْa G7a=FHȸ6k㸟E%5'Yo·C) '[Ƶl-|iLg{`CfZ9}N*v'Y}pEr])הc$ƌѸ-5!,܋Ĝ` ѯ&hX&wiUcI]N2 P^q;aتae*:Ϸ. 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