ࡱ> o  & !"#$%'()*+,-Root EntryHp$J@Molecules@ԋDocumentSheet @ԋ)l   !"#$%&'()*+,./0123456789:;<=>?@ABCDEFGHIJKLMNOPQRSTUVWXYZ[\]^_`abcdefgh@LabelM001M001P5iJf?b,R?P10D˰*忯xv}?V5/1y8 Ey?Am?0 ɿ9kwn忨6spҐ??# Verbose Mode: 1 # new Keys: 'OPT HF 3-21G(*) CONVERGE ' # old Keys: '' # new Prop: 'PRINTMO ' # old Prop: '' # Graphic : 1 # hessian : '6-311G*' (1) # wavefn : '6-311G*' (1) # IRS TitlesLabelsCalculatorSheetDataM0001 Hp$J@ԋMoleculeRules  Commands  : 0 # product#: 5 # Avail RAM: 95.47 Mb # Descriptor: OPT HF | PROP # Unix : run. ? ab semiP prop #BEGIN PCtalk MarkArchiveIncomplete CopyArchiveToPreviousArchive RunInitializ OPT HF 3-21G(*) CONVERGE M001 0 3 6 0.000000000 0.000000000 0.000000000 ENDCART ATOMLABELS "C1" ENDATOMLABELS BEGINPROPIN PRINTMO ENDPROPIN O ENDPROPIN rgePreviousArH Ph1C1 hive RunAbinitio OPT HF 3-21G(*) AVAILRAM=17107504 EndSte2OPT HF 3-21G(*) CONVERGE PRINTMORICTEDeJob OPT HF 3-21G(*) CONVERGE EndStep RunAbinitio OPT HUNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARF 3-21G(*) CONVERGE AVAILRAM=12513328 EndStep RunSemiempirical AM1 ONLYPROPIN EndStep RunProperty OPT HF 3-21G(*) CONVERGE EndStep UpdateGraphics # Molecule Mode: 'Pending WithTAN04V101\WFStrt.exeUNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFAbin.exeUNormal exiInput  GeometryACalculations 2Graphics@ԋ0h˷t from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFSemi.exeUNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFProp.exehre, J.A. Johnson, P.E. Klunzinger, J. Archive' [4] Archive' [4] . Pietro, Jianguo Yu Q-Chem 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-ChemOutput +Output2 ArchivePropertyArchive - Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Mon Sep 19 08:57:49 2005 M001 Run type: Geometry optimization Model: UHF/3-21G(*) Number of shells: 3 1 S shells 2 SP shells Number of basis functions: 9 Number of electrons: 6 Number of heavy atoms: 1 Number of hydrogens: 0 Use of molecular symmetry disablJobLogTGraphic3fMetaGraphic4zGraphic4fed Molecular charge: 0 Spin multiplicity: 3 Memory model: incore 3.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Hessian from 6-311G* calculation used. Cannot project a large basis set onto a small basis set Max. Max. Neg. Cycle Energy Grad. Dist. Eigen 1 -37.4810698 0.00000 0.00000 M001 E(HF) = -37.4810698 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:00.2 Fast HF Program Wall Time: 000:00:00.5 Spartan '04 Semi-Empirical Program: (PC/x86) 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: 000:00:00.5 Spartan '04 Properties Program: (PC/x86) Release 121 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 3 Electrons: 6 Cartesian Coordinates (Angstroms) Atom X Y Z --------- ------------- ------------- ------------- 1 C C1 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: -11.27250 -0.81446 -0.42596 -0.42596 0.05294 (ev): -306.74053 -22.16250 -11.59096 -11.59096 1.44068 A A A A A 1 C1 S 0.98568 0.24488 0.00000 0.00000 0.00000 2 C1 S 0.08664 -0.28976 0.00000 0.00000 0.00000 3 C1 PX 0.00000 0.00000 0.00000 0.00000 -0.41041 4 C1 PY 0.00000 0.00000 0.55521 -0.03773 0.00000 5 C1 PZ 0.00000 0.00000 -0.03773 -0.55521 0.00000 6 C1 S -0.02549 -0.77977 0.00000 0.00000 0.00000 7 C1 PX 0.00000 0.00000 0.00000 0.00000 -0.72030 8 C1 PY 0.00000 0.00000 0.58575 -0.03980 0.00000 9 C1 PZ 0.00000 0.00000 -0.03980 -0.58575 0.00000 MO: 6 7 8 9 Eigenvalues: 0.89798 0.89798 0.97612 1.24659 (ev): 24.43537 24.43537 26.56155 33.92135 A A A A 1 C1 S 0.00000 0.00000 0.00000 -0.09788 2 C1 S 0.00000 0.00000 0.00000 1.51818 3 C1 PX 0.00000 0.00000 -1.10457 0.00000 4 C1 PY -0.57674 0.86382 0.00000 0.00000 5 C1 PZ 0.86382 0.57674 0.00000 0.00000 6 C1 S 0.00000 0.00000 0.00000 -1.33319 7 C1 PX 0.00000 0.00000 0.93256 0.00000 8 C1 PY 0.56731 -0.84969 0.00000 0.00000 9 C1 PZ -0.84969 -0.56731 0.00000 0.00000 Beta Spin Molecular Orbital Coefficients MO: 1 2 3 4 5 Eigenvalues: -11.23139 -0.57527 0.10809 0.16273 0.16273 (ev): -305.62193 -15.65401 2.94120 4.42805 4.42805 A A A A A 1 C1 S 0.98704 0.23720 0.00000 0.00000 0.00000 2 C1 S 0.08174 -0.24284 0.00000 0.00000 0.00000 3 C1 PX 0.00000 0.00000 0.38230 0.00000 0.00000 4 C1 PY 0.00000 0.00000 0.00000 0.35309 0.07877 5 C1 PZ 0.00000 0.00000 0.00000 -0.07877 0.35309 6 C1 S -0.02602 -0.82070 0.00000 0.00000 0.00000 7 C1 PX 0.00000 0.00000 0.74369 0.00000 0.00000 8 C1 PY 0.00000 0.00000 0.00000 0.74211 0.16555 9 C1 PZ 0.00000 0.00000 0.00000 -0.16555 0.74211 MO: 6 7 8 9 Eigenvalues: 1.01164 1.06359 1.06359 1.33242 (ev): 27.52804 28.94186 28.94186 36.25688 A A A A 1 C1 S 0.00000 0.00000 0.00000 -0.10300 2 C1 S 0.00000 0.00000 0.00000 1.52666 3 C1 PX 1.11461 0.00000 0.00000 0.00000 4 C1 PY 0.00000 0.33486 -1.07028 0.00000 5 C1 PZ 0.00000 -1.07028 -0.33486 0.00000 6 C1 S 0.00000 0.00000 0.00000 -1.30839 7 C1 PX -0.91402 0.00000 0.00000 0.00000 8 C1 PY 0.00000 -0.26880 0.85914 0.00000 9 C1 PZ 0.00000 0.85914 0.26880 0.00000 Reason for exit: Successful completion Properties Program CPU Time : 000:00:00.5 Properties Program Wall Time: 000:00:00.6 0.00000 0.00000 0.00000 1.20512 4 C1 PY 0.00000 0.00000 0.00000 0.00000 -0.09955 5 C1 PZ 0.00000 0.00000 0.00000 0.00000 -0.50821 6 C1 S 0 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 ---------------------------------------------------- 1 DXZ -0.73239 -0.19667 Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 4 BEGIN "OPT" "HF" "3-21G(*)" "CONVERGE" END PROP STRING CALCULATION_VERSION = " 121" PROP STRINSpartan '04 Fast HF Program: (PC/x86) Release 121 M001 1 9 3 6 0 3 9 0 UHF 3-21G(*) OPT C1 GEOMETRY 6 0.0000000 0.0000000 0.0000000 BASIS 0 3 1 1 0 1 2 4 1 0 1 1 6 1 0 1.7225599670D+02 2.0931324949D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.5910900116D+01 2.9367515255D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.5333499908D+00 1.8017370896D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 3.6649799347D+00 -7.4738434776D-01 1.7091775218D+00 0.0000000000D+00 0.0000000000D+00 7.7054500580D-01 7.1266103403D-01 8.8562207213D-01 0.0000000000D+00 0.0000000000D+00 1.9585700333D-01 2.0982847356D-01 1.8572226419D-01 0.0000000000D+00 0.0000000000D+00 ENERGY -3.7481069833D+01 0.0000000000D+00 WAVEFUNC 3-21G(*) -1.1272502550D+01 -8.1445670486D-01 -4.2595985946D-01 -4.2595985946D-01 5.2944155578D-02 8.9798280136D-01 8.9798280136D-01 9.7611860568D-01 1.2465861463D+00 9.8568137649D-01 8.6644385111D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -2.5493727061D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.4488296219D-01 -2.8976073193D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -7.7977491592D-01 0.0000000000D+00 ArchivewOutputuJobLogOutput2P* 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.5520525771D-01 -3.7727273577D-02 0.0000000000D+00 0.0000000000D+00 5.8575048769D-01 -3.9802881170D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -3.7727273577D-02 -5.5520525771D-01 0.0000000000D+00 0.0000000000D+00 -3.9802881170D-02 -5.8575048769D-01 0.0000000000D+00 0.0000000000D+00 -4.1040584546D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -7.2029908339D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -5.7674448882D-01 8.6382162877D-01 0.0000000000D+00 0.0000000000D+00 5.6730857726D-01 -8.4968895018D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 8.6382162877D-01 5.7674448882D-01 0.0000000000D+00 0.0000000000D+00 -8.4968895018D-01 -5.6730857726D-01 0.0000000000D+00 0.0000000000D+00 -1.1045656518D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 9.3255963216D-01 0.0000000000D+00 0.0000000000D+00 -9.7882765408D-02 1.5181812488D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -1.3331887514D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 BETA -1.1231394547D+01 -5.7527389512D-01 1.0808723579D-01 1.6272771452D-01 1.6272771452D-01 1.0116365658D+00 1.0635931928D+00 1.0635931928D+00 1.3324152600D+00 9.8703937627D-01 8.1742361442D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -2.6015386678D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.3719547591D-01 -2.4284426717D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -8.2069657249D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 3.8229648906D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 7.4368890898D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 3.5308616911D-01 -7.8767170859D-02 0.0000000000D+00 0.0000000000D+00 7.4210551408D-01 -1.6555038667D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 7.8767170859D-02 3.5308616911D-01 0.0000000000D+00 0.0000000000D+00 1.6555038667D-01 7.4210551408D-01 0.0000000000D+00 0.0000000000D+00 1.1146064918D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -9.1401588811D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 3.3486084159D-01 -1.0702767604D+00 0.0000000000D+00 0.0000000000D+00 -2.6880095203D-01 8.5913721878D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -1.0702767604D+00 -3.3486084159D-01 0.0000000000D+00 0.0000000000D+00 8.5913721878D-01 2.6880095203D-01 -1.0299540183D-01 1.5266589939D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -1.3083850473D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 HESSIAN 3-21G(*) 3 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0 0.0000000000D+00 -1.5858139505D-04 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -8.9700622965D-05 4.5717205720D-04 -5.0591711655D-04 -4.3374455914D-04 -9.7655723969D-04 1.2603713620D-01 2.1443586895D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -6.2899787131D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+G CALCULATION_TARGET = "PC/x86" PROP VALUE BE_TIME_MIN = 0.004000000000 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 = -23519.72965 PROP STRING DO_QSAR = "STARTED" PROP VALUE ATOMIC_CPK_VOLUME BYATOM BEGIN 29.6477879 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 46.3246686 END PROP VALUE CPKVOLUME = 29.64778792 PROP VALUE CPKAREA = 46.32466863 PROP VALUE OVALITY = 1.000000006 PROP VALUE WEIGHT = 12.01100000 PROP VALUE HOMO_N = 4.000000000 PROP VALUE E_HOMO = -0.4259598595 PROP VALUE E_LUMO = 0.05294415558 PROP VALUE TOT_ELECTRONEG = 0.1865078519 PROP VALUE TOT_HARDNESS = 0.2394520075 PROP VALUE HOMO_N_BETA = 2.000000000 PROP VALUE E_HOMO_BETA = 0.1627277145 PROP VALUE E_LUMO_BETA = 0.1627277145 PROP VALUE TOT_ELECTRONEG_BETA = 0.2335933297 PROP VALUE TOT_HARDNESS_BETA = 0.3416805655 PROP STRING LogP_GC = "FAILED" PROP VALUE MO_ENERGY 9 BEGIN -11.2725026 -0.8144567 -0.4259599 -0.4259599 0.052944156 0.8979828 0.8979828 0.9761186 1.2465861 END PROP VALUE MO_ENERGY_BETA 9 BEGIN -11.2313945 -0.5752739 0.1080872 0.1627277 0.1627277 1.0116366 1.0635932 1.0635932 1.3324153 END DIPOLE 0.00000000 0.00000000 0.00000000 PROP VALUE DIPOLE_VEC 3 BEGIN 0.00000000 0.00000000 0.00000000 END PROP VALUE DIPOLE_MAG = 0.0000000000 PROP VALUE Q_MINUS_MUL = -2.618625317E-010 MULLIKEN -2.6186253E-010 PROP VALUE MULCHARGES BYATOM BEGIN -2.618625E-010 END PROP VALUE Q_MINUS_NAO = -2.618643080E-010 PROP VALUE Q_PLUS_NAO = -100.0000000 NPA -2.6186431E-010 PROP VALUE NATCHARGES BYATOM BEGIN -2.618643E-010 END PROP VALUE CHELP_INFO = 1025.501000 PROP VALUE Q1_POINTS = 10.00000000 PROP VALUE Q1_COORDS 10 3 BEGIN 0.1000000 0.00000000 0.00000000 -0.1000000 0.00000000 0.00000000 0.00000000 0.1000000 0.00000000 0.00000000 -0.1000000 0.00000000 0.00000000 0.00000000 0.1000000 0.00000000 0.00000000 -0.1000000 -0.057735026 -0.057735026 -0.057735026 0.057735026 0.057735026 -0.057735026 0.057735026 -0.057735026 0.057735026 -0.057735026 0.057735026 0.057735026 END PROP VALUE Q1_CHARGES 10 BEGIN 44.6338291 44.6338291 -22.3172787 -22.3172787 -22.3165504 -22.3165504 5.9768482E-013 -1.537400E-013 5.8545394E-013 2.6686894E-013 END PROP VALUE Q1_RMS = 0.7406361977 PROP VALUE Q1_PRMS = 0.3473464709 PROP VALUE Q1_ATOMIC_MM BYATOM 10 BEGIN -4.728206E-016 -9.336199E-015 4.3890971E-014 -3.262463E-014 3.6014589 -1.8007589 -1.8007001 -5.491936E-015 1.4389670E-014 5.8209021E-015 END CHELP 0.00000000 PROP VALUE ESPCHARGES BYATOM BEGIN 0.00000000 END PROP VALUE CHELP_RMS = 6.208552698 PROP VALUE CHELP_PRMS = 6.208552698 PROP VALUE MOMENT_I_cm 3 BEGIN 0.00000000 0.00000000 0.00000000 END PROP VALUE MOMENT_I 3 BEGIN 0.00000000 0.00000000 0.00000000 END PROP VALUE TOTAL_MASS = 12.00000000 PROP VALUE PROP_TIME_MIN = 0.008 0.62005 0.00000 0.77577 -0.20597 0.00000 10 C1 S 0.00000 1.51771 0.00000 0.00000 0.00680 11 C1 PX -0.34089 0.00000 0.49294 0.84732 0.00000 12 C1 PY -0.76751 0.00000 0.45582 -0.55550 0.00000 13 C1 PZ -0.65802 0.00000 -0.78704 0.20897 0.00000 14 C1 DZ**2 0.00000 -0.00109 0.00000 0.00000 0.07055 15 C1 DXX-YY 0.00000 0.00556 0.00000 0.00000 -0.35957 16 C1 DXY 0.00000 -0.00615 0.00000 0.00000 0.39791 17 C1 DXZ 0.00000 -0.00527 0.00000 0.00000 0.34115 18 C1 DYZ 0.00000 -0.01187 0.00000 0.00000 0.76808 MO: 11 12 13 14 15 Eigenvalues: 1.63068 1.63068 1.68102 1.68102 2.97070 (ev): 44.37311 44.37311 45.74295 45.74295 80.83685 A A A A A 1 C1 S 0.00000 0.00000 0.00000 0.00000 0.00000 2 C1 S 0.00000 0.00000 0.00000 0.00000 0.00000 3 C1 PX 0.00000 0.00000 0.00000 0.00000 -0.42232 4 C1 PY 0.00000 0.00000 0.00000 0.00000 -0.95085 5 C1 PZ 0.00000 0.00000 0.00000 0.00000 -0.81520 6 C1 S 0.00000 0.00000 0.00000 0.00000 0.00000 7 C1 PX 0+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 4.8131040173D-01 -6.1737393139D-01 2.7651743174D-01 1.4127085805D-01 -5.3923128678D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.3722454505D-01 2.0587836896D-01 5.9729817136D-01 -7.3238820236D-01 9.0449035131D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -8.2723445914D-01 -4.2500709571D-01 2.5966050238D-01 -1.9666526962D-01 -1.7015085493D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.5088137283D-01 -5.1614066069D-01 -5.8381994654D-01 -5.3709096366D-01 2.8551917011D-01 4.1725509608D-03 8.7889691152D-03 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -3.6052385145D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.2113255384D-04 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -7.0551059108D-02 3.5957347657D-01 -3.9791258083D-01 -3.4114763674D-01 -7.6807901168D-01 0.0000000000D+00 0.0000000000D+00 1.2051220503D+00 -9.9552239511D-02 -5.0821069048D-01 0.0000000000D+00 -1.3243742593D+00 1.0940337822D-01 5.5850040798D-01 0.0000000000D+00 5.2220408980D-01 -4.3138026237D-02 -2.2021811068D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -3.0419928780D-01 9.0565404015D-01 -8.9875550808D-01 0.0000000000D+00 3.3430116588D-01 -9.9527255208D-01 9.8769137945D-01 0.0000000000D+00 -1.3181578759D-01 3.9243846181D-01 -3.8944918644D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 4.2200522588D-01 9.5012663561D-01 8.1458453435D-01 0.0000000000D+00 -4.5229932449D-01 -1.0183324971D+00 -8.7306036047D-01 0.0000000000D+00 1.7714635461D-01 3.9883740673D-01 3.4194050674D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.0234072082D+00 -2.1493917751D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 3.4137688323D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -1.8555892723D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -6.6864299282D-06 3.4078346883D-05 -3.7711882867D-05 -3.2332023330D-05 -7.2794161405D-05 BETA -1.1295063519D+01 -5.8170327199D-01 7.9259428524D-02 1.3428766399D-01 1.3428766401D-01 6.4773491916D-01 6.7176229914D-01 6.9840800784D-01 6.9840800784D-01 1.6155292976D+00 1.6306811571D+00 1.6306811668D+00 1.6810219591D+00 1.6810219756D+00 2.9706982518D+00 3.0266846077D+00 3.0266846077D+00 2.4258755270D+01 -5.6482269753D-01 -4.6719261248D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.5653360135D-03 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -8.3345732224D-04 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -2.4151028221D-05 1.2308917024D-04 -1.3621330755D-04 -1.1678154209D-04 -2.6292862464D-04 -1.1737574268D-01 -1.9786818097D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.3856826356D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.7455175194D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.0366598847D-03 -1.0380128347D-02 1.1486888669D-02 9.8482049733D-03 2.2172810382D-02 0.0000000000D+00 0.0000000000D+00 -6.6587032132D-02 -1.4991784209D-01 -1.2853103050D-01 0.0000000000D+00 -8.3656952598D-02 -1.8835003467D-01 -1.6148060639D-01 0.0000000000D+00 -2.2808842455D-01 -5.1353128858D-01 -4.4027251722D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -7.5690396563D-02 1.3925787335D-01 -1.2321725686D-01 0.0000000000D+00 -7.9803970124D-02 1.4682617176D-01 -1.2991379004D-01 0.0000000000D+00 -2.8780853295D-01 5.2952033610D-01 -4.6852678197D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -1.7452927741D-01 -7.3124436796D-03 9.8946163665D-02 0.0000000000D+00 -1.8401448364D-01 -7.7098557263D-03 1.0432362689D-01 0.0000000000D+00 -6.6363789289D-01 -2.7805161321D-02 3.7623729690D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 7.7788877036D-02 1.7513831457D-01 1.5015362907D-01 0.0000000000D+00 3.2122507922D-01 7.2322446495D-01 6.2005151934D-01 0.0000000000D+00 -3.4089260426D-01 -7.6750505261D-01 -6.5801517652D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.1949598281D-01 2.5902127707D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -1.6545044484D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.5177144076D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -1.0903961454D-03 5.5573598202D-03 -6.1499020495D-03 -5.2725762108D-03 -1.1870978816D-02 0.0000000000D+00 0.0000000000D+00 -1.1888753738D-01 -1.09936.00000 0.00000 0.00000 0.00000 0.45101 8 C1 PY 0.00000 0.00000 0.00000 0.00000 1.01542 9 C1 PZ 0.00000 0.00000 0.00000 0.00000 0.87056 10 C1 S 0.00000 0.00000 0.00000 0.00000 0.00000 11 C1 PX 0.00000 0.00000 0.00000 0.00000 -0.17578 12 C1 PY 0.00000 0.00000 0.00000 0.00000 -0.39577 13 C1 PZ 0.00000 0.00000 0.00000 0.00000 -0.33931 14 C1 DZ**2 -0.79955 -0.26038 -0.47713 0.24552 0.00000 15 C1 DXX-YY -0.49034 0.45453 0.62085 0.19516 0.00000 16 C1 DXY 0.17908 0.61335 -0.26613 0.60200 0.00000 17 C1 DXZ -0.26687 0.50589 -0.15393 -0.72983 0.00000 18 C1 DYZ -0.13035 -0.30575 0.54072 0.08110 0.00000 MO: 16 17 18 Eigenvalues: 3.02668 3.02668 24.25876 (ev): 82.36031 82.36031 660.11460 A A A 1 C1 S 0.00000 0.00000 2.02307 2 C1 S 0.00000 0.00000 -2.14964 3 C1 PX -0.65167 -1.06963 0.00000 4 C1 PY -0.56789 0.72144 0.00000 5 C1 PZ 0.99999 -0.28735 0.00000 6 C1 S 0.00000 0.00000 0.34098 7 C1 PX 0.69497 1.14071 0.00000 8 C1 PY 0.60563 -0.76938 0.00000 9 C1 PZ -1.06644 0.30644 0.00000 10 C1 S 0.00000 0.00000 -0.18495 11 C1 PX -0.26894 -0.44143 0.00000 12 C1 PY -0.23437 0.29773 0.00000 13 C1 PZ 0.41269 -0.11859 0.00000 14 C1 DZ**2 0.00000 0.00000 -0.00003 15 C1 DXX-YY 0.00000 0.00000 0.00013 16 C1 DXY 0.00000 0.00000 -0.00015 17 C1 DXZ 0.00000 0.00000 -0.00013 18 C1 DYZ 0.00000 0.00000 -0.00029 Reason for exit: Successful completion Properties Program CPU Time : 000:00:00.2 Properties Program Wall Time: 000:00:00.3 1 C1 S 0.00000 0.00000 0.12155 0.00586 0.00000 2 C1 S 0.00000 0.00000 0.26925 0.00889 0.00000 3 C1 PX -0.25040 0.00000 0.00000 0.00000 0.00000 4 C1 PY 0.00000 -0.25040 0.00000 0.00000 0.00000 5 C1 PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 C1 S 0.00000 0.00000 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 ---------------------------------------------------- 0000 0.00000 0.00000 0.00000 0.00000 18 C1 DZ**2 0.00000 0.00000 -0.01390 0.99946 0.00000 19 C1 DXX-YY 0.00000 0.00000 0.00000 0.00000 0.00000 20 C1 DXY 0.0000029574D-01 1.8982015785D-01 0.0000000000D+00 -4.8587573768D-01 -4.4929334033D-01 7.7576684031D-01 0.0000000000D+00 4.9293568190D-01 4.5582172955D-01 -7.8703900355D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -2.0435803142D-01 1.3397632306D-01 -5.0399085808D-02 0.0000000000D+00 -8.3518097401D-01 5.4754136752D-01 -2.0597359097D-01 0.0000000000D+00 8.4731644534D-01 -5.5549733489D-01 2.0896645922D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.8004873854D-03 8.7493615032D-03 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -4.0990052565D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 6.8011894044D-03 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 7.0550996432D-02 -3.5957335547D-01 3.9791164649D-01 3.4114677523D-01 7.6807774460D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -7.9955255048D-01 -4.9034272401D-01 1.7907867757D-01 -2.6686826317D-01 -1.3035294159D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -1.4159153519D-08 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -2.6038052424D-01 4.5452854495D-01 6.1335160459D-01 5.0589063658D-01 -3.0574541271D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -4.7713002561D-01 6.2084632430D-01 -2.6613277305D-01 -1.5393253711D-01 5.4071702525D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.4552364234D-01 1.9515633179D-01 6.0199708834D-01 -7.2983205500D-01 8.1097622324D-02 0.0000000000D+00 0.0000000000D+00 -4.2232452252D-01 -9.5084551775D-01 -8.1520086299D-01 0.0000000000D+00 4.5100593527D-01 1.0154204863D+00 8.7056376802D-01 0.0000000000D+00 -1.7578344525D-01 -3.9576887464D-01 -3.3930972186D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -6.5166778050D-01 -5.6789458076D-01 9.9999317704D-01 0.0000000000D+00 6.9496891938D-01 6.0562927143D-01 -1.0664393705D+00 0.0000000000D+00 -2.6893748383D-01 -2.3436503108D-01 4.1268826989D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -1.0696344796D+00 7.2143995139D-01 -2.8734644906D-01 0.0000000000D+00 1.1407081041D+00 -7.6937721707D-01 3.0643965709D-01 0.0000000000D+00 -4.4142861463D-01 2.9773183678D-01 -1.1858531802D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.0230706271D+00 -2.1496426954D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 3.4097549190D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -1.8495480622D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -2.6454134893D-05 1.3482728326D-04 -1.4920297394D-04 -1.2791814321D-04 -2.8800220358D-04 HESSIAN 6-311G* 3 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 ee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Rassolov, D. R. Maurice, N. Nair, Y. Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 4 BEGIN "OPT" "HF" "6-311G*" "CONVERGE" END PROP STRING CALCULATION_VERSION = " 121" PROP STRING CALCULATION_TARGET = "PC/x86" PROP VALUE BE_TIME_MIN = 0.002000000000 PROP VALUE BE_TIME_MIN = 0.001000000000 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 = -23650.23858 PROP STRING DO_QSAR = "STARTED" PROP VALUE ATOMIC_CPK_VOLUME BYATOM BEGIN 29.6477879 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 46.3246686 END PROP VALUE CPKVOLUME = 29.64778792 PROP VALUE CPKAREA = 46.32466863 PROP VALUE OVALITY = 1.000000006 PROP VALUE WEIGHT = 12.01100000 PROP VALUE HOMO_N = 4.000000000 PROP VALUE E_HOMO = -0.4366406049 PROP VALUE E_LUMO = 0.04024615563 PROP VALUE TOT_ELECTRONEG = 0.1981972246 PROP VALUE TOT_HARDNESS = 0.2384433802 PROP VALUE HOMO_N_BETA = 2.000000000 PROP VALUE E_HOMO_BETA = 0.1342876640 PROP VALUE E_LUMO_BETA = 0.1342876640 PROP VALUE TOT_ELECTRONEG_BETA = 0.2512219217 PROP VALUE TOT_HARDNESS_BETA = 0.3304813503 PROP STRING LogP_GC = "FAILED" PROP VALUE MO_ENERGY 18 BEGIN -11.3415981 -0.8262610 -0.4366406 -0.4366406 0.040246156 0.5471672 0.5471672 0.5987113 0.6178375 1.5025365 1.5025365 1.5331425 1.5331425 1.5452447 2.9150772 2.9150772 2.9451827 24.2262259 END PROP VALUE MO_ENERGY_BETA 18 BEGIN -11.2950635 -0.5817033 0.079259429 0.1342877 0.1342877 0.6477349 0.6717623 0.6984080 0.6984080 1.6155293 1.6306812 1.6306812 1.6810220 1.6810220 2.9706983 3.0266846 3.0266846 24.2587553 END DIPOLE 0.00000000 0.00000000 0.00000000 PROP VALUE DIPOLE_VEC 3 BEGIN 0.00000000 0.00000000 0.00000000 END PROP VALUE DIPOLE_MAG = 0.0000000000 PROP VALUE Q_MINUS_MUL = -1.620472645E-010 MULLIKEN -1.6204726E-010 PROP VALUE MULCHARGES BYATOM BEGIN -1.620473E-010 END PROP VALUE Q_MINUS_NAO = -1.620499290E-010 PROP VALUE Q_PLUS_NAO = -100.0000000 NPA -1.6204993E-010 PROP VALUE NATCHARGES BYATOM BEGIN -1.620499E-010 END PROP VALUE CHELP_INFO = 1025.501000 PROP VALUE Q1_POINTS = 10.00000000 PROP VALUE Q1_COORDS 10 3 BEGIN 0.1000000 0.00000000 0.00000000 -0.1000000 0.00000000 0.00000000 0.00000000 0.1000000 0.00000000 0.00000000 -0.1000000 0.00000000 0.00000000 0.00000000 0.1000000 0.00000000 0.00000000 -0.1000000 -0.057735026 -0.057735026 -0.057735026 0.057735026 0.057735026 -0.057735026 0.057735026 -0.057735026 0.057735026 -0.057735026 0.057735026 0.057735026 END PROP VALUE Q1_CHARGES 10 BEGIN 36.2457729 -67.5086936 35.4921790 -10.5913694 30.0569342 -23.6948232 88.1569890 -41.6065848 -48.2474511 1.6970469 END PROP VALUE Q1_RMS = 1.432564403 PROP VALUE Q1_PRMS = 2.032977399 PROP VALUE Q1_ATOMIC_MM BYATOM 10 BEGIN -1.176836E-014 -8.979714E-006 -3.988427E-006 -4.652093E-006 -1.2612869 1.0046107 0.2566762 1.2520351 1.0734202 2.4167440 END CHELP 0.00000000 PROP VALUE ESPCHARGES BYATOM BEGIN 0.00000000 END PROP VALUE CHELP_RMS = 6.382993852 PROP VALUE CHELP_PRMS = 6.382993852 PROP VALUE MOMENT_I_cm 3 BEGIN 0.00000000 0.00000000 0.00000000 END PROP VALUE MOMENT_I 3 BEGIN 0.00000000 0.00000000 0.00000000 END PROP VALUE TOTAL_MASS = 12.00000000 PROP VALUE PROP_TIME_MIN = 0.004 --------- 1 -37.6793091797 2.46E-002 2 -37.6891441080 1.58E-003 3 -37.6895285808 2.77E-004 Convergence criterion met --------------------------------------- = 2.0074 SCF time: CPU 0.40 s wall 521.00 s ##################################################### # Entering anlman.exe on Sat Sep 17 10:24:46 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C 0.000000 2.000000 -------------------------------------------------------- Sum of atomic charges = 0.000000 Sum of spin charges = 2.000000 ----------------------------------------------------------------- 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 -6.8711 XY 0.0000 YY -6.8711 XZ 0.0000 YZ 0.0000 ZZ -4.8664 Traceless Quadrupole Moments (Debye-Ang) QXX -2.0047 QYY -2.0047 QZZ 4.0094 QXY 0.0000 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 D+000 -4.0270437619D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 3.1928292162D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -1.1317792510D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 8.9338605877D-005 0.0000000000D+000 0.0000000000D+000 9.0476067379D-012 -6.2823841127D-011 BETA -1.1299477388D+001 -5.8387736776D-001 4.2420480281D-002 7.1045224924D-002 7.1045225830D-002 1.1193307502D-001 1.7338795708D-001 2.1124801483D-001 2.1124801560D-001 7.5793766653D-001 8.0455580077D-001 8.0455580116D-001 8.6841773672D-001 1.6128112065D+000 1.6279131522D+000 1.6279131523D+000 1.6780730396D+000 1.6780730396D+000 3.0609494668D+000 3.1161965121D+000 3.1161965122D+000 2.4347618144D+001 5.6482541186D-001 4.6722472238D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -1.8050882735D-003 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.3560974389D-003 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -4.5117274596D-004 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 3.4118259489D-004 0.0000000000D+000 0.0000000000D+000 3.4553702302D-011 -2.3992324204D-010 -1.1735749734D-001 -1.9822654189D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 5.4543839407D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 5.5068160994D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.5437456303D-002 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.8686573245D-002 -4.1312613324D-011 0.0000000000D+000 2.9052858920D-009 -2.0172726868D-008 0.0000000000D+000 0.0000000000D+000 8.0529330977D-009 -5.5915218086D-008 1.3772243554D-001 0.0000000000D+000 1.4346574123D-008 -9.9614864221D-008 2.4535720170D-001 0.0000000000D+000 1.3911554097D-008 -9.6594312181D-008 2.3791743159D-001 0.0000000000D+000 3.8809259594D-008 -2.6947056457D-007 6.6372160151D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 9.7224193281D-002 0.0000000000D+000 -5.6849122829D-009 0.0000000000D+000 1.8744748528D-001 0.0000000000D+000 -1.0960465975D-008 0.0000000000D+000 7.9742187009D-002 0.0000000000D+000 -4.6627016862D-009 0.0000000000D+000 8.5552531324D-001 0.0000000000D+000 -5.0024442187D-008 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 9.7224192414D-002 3.9472965616D-008 0.0000000000D+000 0.0000000000D+000 1.8744748470D-001 7.6103564973D-008 0.0000000000D+000 0.0000000000D+000 7.9742182437D-002 3.2375299895D-008 0.0000000000D+000 0.0000000000D+000 8.5552531754D-001 3.4734270734D-007 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 3.3936808505D-002 5.2058381680D-002 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -4.2311676463D-002 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -1.0420741017D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.5529632531D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -7.6250956876D-003 4.0803454245D-012 0.0000000000D+000 -7.7224574764D-010 5.3620545819D-009 0.0000000000D+000 0.0000000000D+000 -1.0938006752D-008 7.5947616730D-008 -1.8706338394D-001 0.0000000000D+000 -1.1441740372D-008 7.9445271658D-008 -1.9567831301D-001 0.0000000000D+000 -5.1479653758D-008 3.5744692744D-007 -8.8041251748D-001 0.0000000000D+000 6.3292343092D-008 -4.3946784782D-007 1.0824348748D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.0414203682D-001 0.0000000000D+000 -1.1936633193D-008 0.0000000000D+000 1.9531149257D-001 0.0000000000D+000 -1.1420292492D-008 0.0000000000D+000 9.6917990262D-001 0.0000000000D+000 -5.6670076167D-008 0.0000000000D+000 -9.5469761443D-001 0.0000000000D+000 5.5823265761D-008 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.0414203715D-001 8.2881535069D-008 0.0000000000D+000 0.0000000000D+000 1.9531149269D-001 7.9296341026D-008 0.0000000000D+000 0.0000000000D+000 9.6917990388D-001 3.9348641433D-007 0.0000000000D+000 0.0000000000D+000 -9.5469761105D-001 -3.8760662911D-007 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -1.4336086157D-008 9.9542044653D-008 -2.4517786014D-001 0.0000000000D+000 -6.1320255020D-008 4.2577475537D-007 -1.0487080480D+000 0.0000000000D+000 8.7523852751D-008 -6.0771839509D-007 1.4968458439D+000 0.0000000000D+000 -3.4966203943D-008 2.4278644758D-007 -5.9799718045D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -2.5040437543D-001 0.0000000000D+000 1.4641691883D-008 0.0000000000D+000 -1.0640242476D+000 0.0000000000D+000 6.2215826685D-008 0.0000000000D+000 1.4620445898D+000 0.0000000000D+000 -8.5488947361D-008 0.0000000000D+000 -5.7265523765D-001 0.0000000000D+000 3.3484405477D-008 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -2.5040437544D-001 -1.0166400595D-007 0.0000000000D+000 0.00000000 YZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -8.9019 XXXY 0.0000 XXYY -2.9673 XYYY 0.0000 YYYY -8.9019 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -2.2943 XYZZ 0.0000 YYZZ -2.2943 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -4.8659 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -0.0170 XXX 0.0000 XXXZ 0.0000 XXYY -0.0057 XXYZ 0.0000 XXZZ 0.0227 XYYY 0.0000 XYYZ 0.0000 XYZZ 0.0000 XZZZ 0.0000 YYYY -0.0170 YYYZ 0.0000 YYZZ 0.0227 YZZZ 0.0000 ZZZZ -0.0454 ----------------------------------------------------------------- ---F6--- Total job wall time: 5e+003 s /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ Spartan 'O4 Quantum Mechanics Module 121 Windows PC (Intel x86) -------------------------------------------------------------- User input (2 of 2): -------------------------------------------------------------- $molecule READ $end $rem JOBTYPE OPT TIDY_SYM TRUE EXCHANGE HF BASIS 6-311+G** VARTHRESH 0 SMALL_PROD_XCMAT 10 UNRESTRICTED TRUE (setting default UHF) USE_SP_DERIV 2 GEOM_OPT_HESSIAN READ EXTERNAL_HESSIAN TRUE GUI GUI_SPARTAN TERSE_OUTPUT TRUE SCF_GUESS READ $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 205 MB Processing $rem in the input. ... JOBTYPE OPT ... TIDY_SYM TRUE ... EXCHANGE HF ... BASIS 6-311+G** ... VARTHRESH 0 ... SMALL_PROD_XCMAT 10 ... UNRESTRICTED TRUE (setting default UHF) ... USE_SP_DERIV 2 ... GEOM_OPT_HESSIAN READ ... EXTERNAL_HESSIAN TRUE ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE ... SCF_GUESS READ Total Memory Limit in MB = 205 Mega-Array Size in MB = 31 ##################################################### # Entering fldman.exe on Sat Sep 17 10:24:46 2005 # ##################################################### Requested basis set is 6-311+G(d,p) There are 6 shells and 22 basis functions ##################################################### # Entering gesman.exe on Sat Sep 17 10:24:47 2005 # ##################################################### Smallest overlap matrix eigenvalue = 7.70E-002 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sat Sep 17 10:24:47 2005 # ##################################################### An unrestricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -37.6895654520 7.81E-005 2 -37.6895688497 3.80E-005 3 -37.6895698966 4.45E-006 4 -37.6895699083 4.43E-007 5 -37.6895699085 3.96E-008 Convergence criterion met --------------------------------------- = 2.0078 SCF time: CPU 0.43 s wall 480.00 s ##################################################### # Entering anlman.exe on Sat Sep 17 10:24:48 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C 0.000000 2.000000 -------------------------------------------------------- Sum of atomic charges = 0.000000 Sum of spin charges = 2.000000 ----------------------------------------------------------------- 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 -6.8610 XY 0.0000 YY -6.8610 XZ 0.0000 YZ 0.0000 ZZ -4.8638 Traceless Quadrupole Moments (Debye-Ang) QXX -1.9972 QYY -1.9972 QZZ 3.9944 QXY 0.0000 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 -8.8525 XXXY 0.0000 XXYY -2.9508 XYYY 0.0000 YYYY -8.8525 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -2.2848 XYZZ 0.0000 YYZZ -2.2848 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -4.8580 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -0.0173 XXX 0.0000 XXXZ 0.0000 XXYY -0.0058 XXYZ 0.0000 XXZZ 0.0231 XYYY 0.0000 XYYZ 0.0000 XYZZ 0.0000 XZZZ 0.0000 YYYY -0.0173 YYYZ 0.0000 YYZZ 0.0231 YZZZ 0.0000 ZZZZ -0.0462 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sat Sep 17 10:24:48 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sat Sep 17 10:24:48 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: 6 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 ---- ------------ ------------ ------------ C 1 0.0000000 0.0000000 0.0000000 E(HF) = -37.6895699 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 0.14 s wall 170.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sat Sep 17 10:24:48 2005 # ##################################################### ##################################################### # Entering anlman.exe on Sat Sep 17 10:24:48 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C 0.000000 2.000000 -------------------------------------------------------- Sum of atomic charges = 0.000000 Sum of spin charges = 2.000000 ----------------------------------------------------------------- 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 -6.8610 XY 0.0000 YY -6.8610 XZ 0.0000 YZ 0.0000 ZZ -4.8638 Traceless Quadrupole Moments (Debye-Ang) QXX -1.9972 QYY -1.9972 QZZ 3.9944 QXY 0.0000 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 -8.8525 XXXY 0.0000 XXYY -2.9508 XYYY 0.0000 YYYY -8.8525 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -2.2848 XYZZ 0.0000 YYZZ -2.2848 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -4.8580 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -0.0173 XXX 0.0000 XXXZ 0.0000 XXYY -0.0058 XXYZ 0.0000 XXZZ 0.0231 XYYY 0.0000 XYYZ 0.0000 XYZZ 0.0000 XZZZ 0.0000 YYYY -0.0173 YYYZ 0.0000 YYZZ 0.0231 YZZZ 0.0000 ZZZZ -0.0462 ----------------------------------------------------------------- ---F6--- Total job wall time: 2.4e+003 s 6641D-002 -3.5052803973D-002 -2.4151618096D-002 -9.5992212700D+000 -1.0640242477D+000 -4.3199312124D-007 0.0000000000D+000 0.0000000000D+000 1.4620445893D+000 5.9358911142D-007 0.0000000000D+000 0.0000000000D+000 -5.7265523690D-001 -2.3249763886D-007 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.2154526989D-001 2.6924614809D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -1.9037686459D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.3870758306D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -9.2724757249D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -1.3898928188D-002 -3.0715554764D-011 0.0000000000D+000 -1.4076408677D-009 9.7738854714D-009 5.8601349270D-003 8.8868728318D-003 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -4.2305847411D-002 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 9.3237006776D-003 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -1.7357832859D-003 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 9.9946261063D-001 7.9161899690D-010 0.0000000000D+000 1.0122232981D-007 -7.0283353786D-007 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -1.0127675490D-007 5.8472191516D-008 -4.0599932822D-007 1.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 7.0321143589D-007 4.0599931610D-007 5.8472193346D-008 0.0000000000D+000 1.0000000000D+000 -6.2567326436D-012 -6.5410793394D-012 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -2.3766400267D-012 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 9.3018878739D-011 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -3.2419947316D-011 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -7.9068366807D-010 9.9999999999D-001 -5.1732636527D-006 -5.8474291937D-008 -4.0599901305D-007 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 5.1732636527D-006 9.9999999999D-001 4.0599902558D-007 -5.8474293666D-008 0.0000000000D+000 0.0000000000D+000 7.8097684372D-008 -5.4226816528D-007 1.3356380922D+000 0.0000000000D+000 -8.9503032276D-008 6.2146074775D-007 -1.5306940362D+000 0.0000000000D+000 4.7208696030D-008 -3.2779170826D-007 8.0737007962D-001 0.0000000000D+000 -1.5289422318D-008 1.0616149671D-007 -2.6148195229D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.3357292425D+000 0.0000000000D+000 -7.8103013940D-008 0.0000000000D+000 -1.5283560524D+000 0.0000000000D+000 8.9366325477D-008 0.0000000000D+000 8.0055102788D-001 0.0000000000D+000 -4.6809971820D-008 0.0000000000D+000 -2.5857289855D-001 0.0000000000D+000 1.5119323733D-008 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.3357292425D+000 5.4230517263D-007 0.0000000000D+000 0.0000000000D+000 -1.5283560523D+000 -6.2051152755D-007 0.0000000000D+000 0.0000000000D+000 8.0055102775D-001 3.2502317793D-007 0.0000000000D+000 0.0000000000D+000 -2.5857289845D-001 -1.0498042254D-007 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -2.0247173654D+000 2.1600520887D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -4.0220593923D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 3.1833852259D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -1.1284322681D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 3.6300845333D-004 0.0000000000D+000 0.0000000000D+000 3.6764525569D-011 -2.5527177801D-010 HESSIAN 6-311+G(d,p) 3 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 GEOMETRY2 6 0.00000000000000 0.00000000000000 0.00000000000000 ------ 1 -4.4845374703 -1.#RE+000 An unrestricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-003 --------------------------------------- Cycle Energy DIIS Error -- Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 4 BEGIN "OPT" "HF" "6-311+G**" "CONVERGE" END PROP STRING CALCULATION_VERSION = " 121" PROP STRING CALCULATION_TARGET = "PC/x86" PROP VALUE SCF_ITERS = 5.000000000 PROP VALUE SCF_CTIME = 0.4300000000 PROP VALUE CORR_ENERGIES 1 BEGIN -37.6895699 END PROP VALUE QM_DIPOLE 3 BEGIN 9.5358591E-017 3.3912734E-015 -7.954427E-016 END PROP VALUE QM_QUADPOLE 6 BEGIN -1.9972088 -1.9972089 3.9944177 -1.516955E-013 3.5034354E-007 -2.432596E-006 END PROP VALUE QM_OCTPOLE 10 BEGIN 1.7435951E-015 8.8377080E-016 4.2942712E-016 -1.164795E-015 -2.383877E-016 -1.469949E-015 2.3750352E-016 -2.736463E-016 -1.910395E-016 2.8102396E-016 END PROP VALUE BE_TIME_MIN = 0.002000000000 PROP VALUE BE_TIME_MIN = 0.001000000000 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 = -23650.56544 PROP STRING DO_QSAR = "STARTED" PROP VALUE ATOMIC_CPK_VOLUME BYATOM BEGIN 29.6477879 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 46.3246686 END PROP VALUE CPKVOLUME = 29.64778792 PROP VALUE CPKAREA = 46.32466863 PROP VALUE OVALITY = 1.000000006 PROP VALUE WEIGHT = 12.01100000 PROP VALUE HOMO_N = 4.000000000 PROP VALUE E_HOMO = -0.4384276709 PROP VALUE E_LUMO = 0.01739176096 PROP VALUE TOT_ELECTRONEG = 0.2105179550 PROP VALUE TOT_HARDNESS = 0.2279097159 PROP VALUE HOMO_N_BETA = 2.000000000 PROP VALUE E_HOMO_BETA = 0.07104522492 PROP VALUE E_LUMO_BETA = 0.07104522583 PROP VALUE TOT_ELECTRONEG_BETA = 0.2707284437 PROP VALUE TOT_HARDNESS_BETA = 0.3131489240 PROP STRING LogP_GC = "FAILED" PROP VALUE MO_ENERGY 22 BEGIN -11.3457750 -0.8291492 -0.4384277 -0.4384277 0.017391761 0.0988396 0.1217249 0.1217249 0.1540165 0.6757991 0.6757991 0.7315940 0.8019481 1.4999644 1.4999644 1.5304056 1.5304056 1.5424592 3.0091993 3.0091993 3.0360941 24.3156796 END PROP VALUE MO_ENERGY_BETA 22 BEGIN -11.2994774 -0.5838774 0.042420480 0.071045225 0.071045226 0.1119331 0.1733880 0.2112480 0.2112480 0.7579377 0.8045558 0.8045558 0.8684177 1.6128112 1.6279132 1.6279132 1.6780730 1.6780730 3.0609495 3.1161965 3.1161965 24.3476181 END DIPOLE 0.00000000 0.00000000 0.00000000 PROP VALUE DIPOLE_VEC 3 BEGIN 0.00000000 0.00000000 0.00000000 END PROP VALUE DIPOLE_MAG = 0.0000000000 PROP VALUE Q_MINUS_MUL = -1.251443393E-011 MULLIKEN -1.2514434E-011 PROP VALUE MULCHARGES BYATOM BEGIN -1.251443E-011 END PROP VALUE Q_MINUS_NAO = -1.251621029E-011 PROP VALUE Q_PLUS_NAO = -100.0000000 NPA -1.2516210E-011 PROP VALUE NATCHARGES BYATOM BEGIN -1.251621E-011 END PROP VALUE CHELP_INFO = 1025.501000 PROP VALUE Q1_POINTS = 10.00000000 PROP VALUE Q1_COORDS 10 3 BEGIN 0.1000000 0.00000000 0.00000000 -0.1000000 0.00000000 0.00000000 0.00000000 0.1000000 0.00000000 0.00000000 -0.1000000 0.00000000 0.00000000 0.00000000 0.1000000 0.00000000 0.00000000 -0.1000000 -0.057735026 -0.057735026 -0.057735026 0.057735026 0.057735026 -0.057735026 0.057735026 -0.057735026 0.057735026 -0.057735026 0.057735026 0.057735026 END PROP VALUE Q1_CHARGES 10 BEGIN -22.6689687 -22.6688732 -22.6678973 -22.6679111 45.3368252 45.3368252 -3.540185E-005 3.5401846E-005 4.7314511E-005 -4.731451E-005 END PROP VALUE Q1_RMS = 1.703174122 PROP VALUE Q1_PRMS = 1.338455916 PROP VALUE Q1_ATOMIC_MM BYATOM 10 BEGIN -2.036750E-014 8.2735795E-012 -1.228677E-012 -4.796754E-014 -1.8291325 -1.8290505 3.6581830 -1.732615E-014 3.2040698E-007 -2.224767E-006 END CHELP 0.00000000 PROP VALUE ESPCHARGES BYATOM BEGIN 0.00000000 END PROP VALUE CHELP_RMS = 6.488818023 PROP VALUE CHELP_PRMS = 6.488818023 PROP VALUE MOMENT_I_cm 3 BEGIN 0.00000000 0.00000000 0.00000000 END PROP VALUE MOMENT_I 3 BEGIN 0.00000000 0.00000000 0.00000000 END PROP VALUE TOTAL_MASS = 12.00000000 PROP VALUE PROP_TIME_MIN = 0.004 functions ##################################################### # Entering gesman.exe on Sat Sep 17 09:31:42 2005 # ##################################################### Smallest overlap matrix eigenvalue = 5.24E-002 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sat Sep 17 09:31:42 2005 # ##################################################### Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid An unrestricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -37.8555576424 7.41E-003 2 -37.8587321365 4.01E-004 Switching Grids 0 -> 1 3 -37.8585640155 2.44E-004 4 -37.8585717228 1.29E-004 5 -37.8585745910 2.12E-006 6 -37.8585745946 4.26E-007 7 -37.8585745946 1.22E-008 Convergence criterion met --------------------------------------- = 2.0033 SCF time: CPU 1.24 s wall 1271.00 s ##################################################### # Entering anlman.exe on Sat Sep 17 09:31:43 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C 0.000000 2.000000 -------------------------------------------------------- Sum of atomic charges = 0.000000 Sum of spin charges = 2.000000 ----------------------------------------------------------------- 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 -6.8363 XY 0.0000 YY -6.8363 XZ 0.0000 YZ 0.0000 ZZ -4.8848 Traceless Quadrupole Moments (Debye-Ang) QXX -1.9515 QYY -1.9515 QZZ 3.9029 QXY 0.0000 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 -8.8413 XXXY 0.0000 XXYY -2.9471 XYYY 0.0000 YYYY -8.8413 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -2.2821 XYZZ 0.0000 YYZZ -2.2821 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -4.8561 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -0.0439 XXX 0.0000 XXXZ 0.0000 XXYY -0.0141 XXYZ 0.0000 XXZZ 0.0580 XYYY 0.0000 XYYZ 0.0000 XYZZ 0.0000 XZZZ 0.0000 YYYY -0.0439 YYYZ 0.0000 YYZZ 0.0580 YZZZ 0.0000 ZZZZ -0.1161 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sat Sep 17 09:31:44 2005 # ##################################################### Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 1 -0.0000000 2 -0.0000000 3 0.0000000 Max gradient component = 3.887E-017 RMS gradient = 2.646E-017 Gradient time: CPU 1.36 s wall 4376.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sat Sep 17 09:31:48 2005 # ##################################################### ##################################################### # Entering anlman.exe on Sat Sep 17 09:31:48 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C 0.000000 2.000000 -------------------------------------------------------- Sum of atomic charges = 0.000000 Sum of spin charges = 2.000000 ----------------------------------------------------------------- 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 -6.8363 XY 0.0000 YY -6.8363 XZ 0.0000 YZ 0.0000 ZZ -4.8848 Traceless Quadrupole Moments (Debye-Ang) QXX -1.9515 QYY -1.9515 QZZ 3.9029 QXY 0.0000 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 -8.8413 XXXY 0.0000 XXYY -2.9471 XYYY 0.0000 YYYY -8.8413 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -2.2821 XYZZ 0.0000 YYZZ -2.2821 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -4.8561 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -0.0439 XXX 0.0000 XXXZ 0.0000 XXYY -0.0141 XXYZ 0.0000 XXZZ 0.0580 XYYY 0.0000 XYYZ 0.0000 XYZZ 0.0000 XZZZ 0.0000 YYYY -0.0439 YYYZ 0.0000 YYZZ 0.0580 YZZZ 0.0000 ZZZZ -0.1161 ----------------------------------------------------------------- ---F6--- Total job wall time: 7.3e+003 s ;ʠ;s];ZL;@:: 9m8H8`iEqi:(\ m$3޺>$o~GNMgh'?o9~:B;7};O948300605D-012 1.8171181837D-011 -1.4834277970D-011 2.3869402787D-011 8.2203969272D-012 7.0068153009D-012 1.1175059126D-011 -3.3006529252D-012 -3.0556184486D-012 2.8995700130D-012 5.4159855113D-012 -2.1994501327D-001 5.1335322657D-001 1.4890794520D-001 4.3634954090D-001 -1.8529507332D-009 1.2532857257D-008 -4.6699023557D-009 1.3718192830D-009 2.4140200420D-008 3.1946020332D-009 2.3514388040D-009 5.1917304947D-009 -7.4633277138D-010 1.0799272451D-002 8.0341922145D-010 -4.9520641262D-011 6.5253717796D-010 -2.7987946351D-010 2.0583775857D-002 1.3289198059D-009 7.5838698646D-010 2.4863659821D-009 1.2549385655D-009 3.0221376830D-009 2.4575572107D-009 -8.6257528203D-010 -2.8728744081D-011 -2.1503237936D-009 -1.5035172338D-010 -1.3630923849D-009 2.4244530666D-009 -1.1483106039D-009 -5.7755751010D-009 6.0555588695D-009 1.7839048136D-008 5.0791462896D-009 3.3348123439D-001 2.3570174110D-008 4.8358339653D-009 4.0575013167D-001 2.5956490854D-008 1.4053402408D-008 4.7658707341D-001 2.3682714819D-010 -1.6706071189D-010 -3.2644730451D-010 -1.7908441897D-009 5.0509087454D-012 1.0768562101D-008 4.8497467036D-010 -1.9578071060D-009 1.0882690846D-008 6.0245291396D-009 1.1003868747D-002 1.9360873425D-009 -1.2113630915D-009 1.7266337053D-010 -9.1789179707D-010 -4.6570565920D-010 -8.7849675205D-010 2.2357328987D-009 -4.5346419302D-009 -4.4502443259D-009 5.7186319281D-009 3.2061750972D-001 -3.3867069912D-009 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1.0167437202D-008 3.6945542185D-010 -5.5549701314D-003 8.4504269505D-010 1.2889228247D-010 6.6649445649D-010 -3.3925244611D-006 -2.7363325533D-010 -8.3345543491D-009 1.8859254285D-007 3.3181106423D-008 -2.1318700434D-007 -7.1527483242D-010 -2.9481064321D-001 1.0276802080D-008 4.7153694421D-009 -8.6910417386D-001 3.2506989224D-008 -7.3974562170D-009 1.1701931999D+000 -4.9126583890D-008 8.0337181523D-010 -2.0164631209D-009 9.4858268623D-010 -8.9906265336D-010 1.5836660482D-009 1.2962383063D-008 1.9471686449D-008 3.2858895926D-009 1.0167465322D-008 -3.1600307569D-009 1.6791491907D-010 8.9684352219D-010 -5.5549704570D-003 7.2792129424D-011 -8.6175383599D-010 -3.7366028811D-010 3.3918380977D-006 6.0685766623D-002 -1.3746873853D+000 -2.7570518274D-001 1.6608466765D+000 -5.1860555434D-008 -4.1436455086D-008 -1.4418253306D-008 -1.2933338678D-007 -1.0105157140D-007 -3.6684136549D-008 1.7458228343D-007 1.5404728554D-007 4.7428131494D-008 -1.3356381856D-002 -1.3799038959D-009 -2.0583973208D-009 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9.3058818292D-009 -4.1444661428D-009 -7.9104959428D-009 -1.0634962640D-008 4.0182339035D-009 -2.5523765975D-009 -1.9136003199D-009 -2.0993138316D-002 -2.4450850806D-009 -2.0645633085D-007 7.8246709196D-008 3.5507135364D-008 1.0110013763D+000 3.2866822597D-009 -4.2362648456D-009 9.5514089109D-009 -3.0375847876D-010 3.9259594796D-009 3.5678062566D-009 -1.4572359390D-009 -1.7348596519D-009 3.3773812317D-009 1.7985600209D-008 -1.2249477494D-009 -3.1443214001D-008 8.0788073940D-009 -4.8458870506D-009 -8.3177688207D-009 3.9337211201D-009 2.1772569802D-009 2.9103630708D-009 -7.9104479971D-009 4.4696209878D-010 -3.5669796017D-009 -8.3221682883D-009 6.3142747144D-009 -1.9888835862D-009 -2.3601303394D-009 -2.0993138238D-002 4.2668583964D-007 -2.2016283194D-007 1.0058415439D-007 -8.0462214669D-010 1.0110013763D+000 -7.1281922245D-009 -3.0376254837D-010 1.2526652909D-008 -4.7289970191D-009 5.3092729135D-009 3.1154224862D-009 2.1178094177D-009 -1.6876067300D-009 1.2892581026D-008 5.6002768604D-009 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