аЯрЁБс>ўџ ўџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџ§џџџўџџџ ] ^ !"#$%ўџџџ'()*+,-./0123456789:;<=>?@ABCDEFGHIўџџџKLMNOPQRSTUVWXYZ[\ўџџџўџџџўџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџRoot EntryџџџџџџџџHpƒžб $JШРЉіy•ЦРMoleculesџџџџpuћ)єяУРЉіy•ЦDocumentџџџџџџџџSheet џџџџџџџџА‚ў)єяУ€–ѕy•Цўџџџўџџџўџџџ ўџџџ ўџџџўџџџўџџџўџџџџџџџџџџџџџџџ!"#$%&'()*+,-./0123456789:;<=>?@ABCDEFGHIJKLMNOPўџџџRSTUVWXYZўџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџ@Н НLabelџџџџџџџџРНM001M001PНˆu?<Эд?1еђ&lžс?ю@Mзрšш?•АрmШ?ЬхQFДъПMK[Šр?ЇB‹zзЃэ?т№m]Т•ПЖППpuиПІ№.^wРO?“Yz6їП !#њ(§‘М№?# Verbose Mode: 1 # new Keys: 'OPT HF 3-21G(*) FREQ ' # old Keys: 'OPT HF 3-21G(*) FREQ ' # new Prop: '' # old Prop: '' # Graphic : 1 # hessian : '3-21G(d)' (1) # wavefn : '3-21G(d) TitlesџџџџўџџџLabelsџџџџџџџџџџџџўџџџCalculatorџџџџџџџџўџџџSheetDataџџџџџџџџџџџџM0001 џџџџџџџџHpƒžб $JША‚ў)єяУРЉіy•ЦMoleculeџџџџџџџџџџџџžRules  џџџџџџџџўџџџCommands џџџџx QCHEM' (1) # IRS : 0 # product#: 1 # Avail RAM: 128.41 Mb # Method : HF (3) # ..Local?: 0 0 # ..Dense?: 0 0 UpdateGraphics # Molecule Mode: 'Graphics Pending' [6] MMFF9 OPT HF 3-21G(*) FREQ M001 0 1 6 0.000000000 0.000000000 0.000000000 8 0.000000000 0.000000000 -1.155758975 8 0.000000000 0.000000000 1.155758975 ENDCART ATOMLABELS "C1" "O1" "O2" ENDATOMLABELS HESSIAN -2 9 9 1 2 2 1 3 2 ENDHESS BEGINPROPIN ENDPROPIN 60 EndStep MergePreviousArchiveIntoArchive MarkArchiveIncomНB€ PhPН Н1C1 Н1O1Œf‹§}ђПН1O2Œf‹§}ђ? НBond3 НBond2000000 -0.410000000 8рНАН( OPT HF 3-21G(*) FREQ  НMLABELS ͘Curve1IR_INTENSџ џ@š™™™™™Й?IR_INTENSџˆˆџџˆˆџџˆˆџCurve0CurInput џџџџџџџџџџџџ AGeometryџџџџџџџџџџџџшCalculations џџџџ8GraphicsџџџџPЈ$*єяУPЈ$*єяУve1@0НPlot1FREQ_VAL@@@Џ@РР@Љњ-ЛрП^ƒz}@№?1@Џ@@@@š™™™™™Й?FREQ_VALˆџˆџˆџˆџunProperty OPT HF 3-21G(*) FREQ EndStep UpdateGraphics # Molecule Mode: 'Pending' [3] Outputџџџџџџџџџџџџ * Output2џџџџџџџџџџџџŒ'Archive џџџџ&^GPropertyArchive џџџџџџџџџџџџJM$Spartan '04 Mechanics Program: (PC/x86) Release 121 Reason for exit: Successful completion QmMm CPU Time : 000:00:00.3 QmMm Wall Time: 000:00:00.8 Spartan '04 Semi-Empirical Program: (PC/x86) Release 121 M001 Memory Used: 51.84 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.2 Semi-Empirical Program Wall Time: 000:00:01.1 Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Tue Feb 10 11:37:48 2004 M001 Run type: Geometry optimization Model: RHF/3-21G(*) Number of shells: 9 3 S shells 6 SP shells Number of basis functions: 27 Number of electrons: 22 Number of heavy atoms: 3 Number of hydrogens: 0 Use of molecular symmetry enabled Molecular charge: 0 Spin multiplicity: 1 Memory model: incore 3.8 Mb Point Group = DIH Order = 1 Nsymop = 4 This system has 1 degrees of freedom Hessian from MMFF94s calculation used. Max. Max. Neg. Cycle Energy Grad. Dist. Eigen 1 -186.4012161 0.23991 0.04500 2 -186.4971823 0.20063 0.04500 3 -186.5576258 0.06240 0.00885 4 -186.5594008 0.05017 0.00175 5 -186.5612389 0.00476 0.00001 6 -186.5612574 0.00033 0.00000 7 -186.5612575 0.00000 0.00000 M001 E(HF) = -186.5612575 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:00.5 Fast HF Program Wall Time: 000:00:01.1 Spartan '04 Quantum Mechanics Program: (PC/x86) Release 121 Job type: Frequency calculation. Method: RHF Basis set: 3-21G(*) Number of shells: 9 Number of basis functions: 27 SCF model: A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF total energy: -186.5612575 hartrees Reason for exit: Sucessful completion Quantum Mechanics Program CPU Time : 000:00:03.3 Quantum Mechanics Program Wall Time: 000:00:13.6 Spartan '04 Semi-Empirical Program: (PC/x86) Release 121 Semi-empirical Property Calculation M001 Guess from Archive Energy Due to Solvation Solvation Energy SM5.4/A 4.042 Memory Used: 55.30 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.1 Semi-Empirical Program Wall Time: 000:00:00.6 Spartan '04 Properties Program: (PC/x86) Release 121 Reason for exit: Successful completion Properties Program CPU Time : 000:00:00.3 Properties Program Wall Time: 000:00:00.6 НUЎNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFStrt.exeНUNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFMech.exeНUЂNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFSemi.exeНUЃNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFAbin.exeНSЌNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFQM.exeНUЂNormal exit f 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 Љ 1995 - 2003 ---------------------------------------------------- Spartan 'O4 Quantum Mechanics Module 121 Windows PC (Intel x86) -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment M001 $end $molecule 0 1 6 0 0 0 8 0 0 -1.1557595192 8 0 0 1.1557595192 $end $rem JOBTYPE FREQ EXCHANGE HF BASIS 3-21G* GUI GUI_SPARTAN TERSE_OUTPUT TRUE $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 80 MB Processing $rem in the input. ... JOBTYPE FREQ ... EXCHANGE HF ... BASIS 3-21G* ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Total Memory Limit in MB = 80 Mega-Array Size in MB = 31 ##################################################### # Entering fldman.exe on Tue Feb 10 11:37:51 2004 # ##################################################### Requested basis set is 3-21G(d) There are 9 shells and 27 basis functions ##################################################### # Entering gesman.exe on Tue Feb 10 11:37:53 2004 # ##################################################### Smallest overlap matrix eigenvalue = 2.09E-002 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Tue Feb 10 11:37:55 2004 # ##################################################### A restricted 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 -187.2953226472 2.26E-001 2 -186.4726552426 3.34E-002 3 -186.5311601928 2.19E-002 4 -186.5610490451 1.46E-003 5 -186.5612404987 3.30E-004 6 -186.5612565091 6.90E-005 7 -186.5612574590 1.54E-005 8 -186.5612574987 1.34E-006 9 -186.5612574989 1.89E-007 10 -186.5612574989 6.86E-008 Convergence criterion met --------------------------------------- SCF time: CPU 0.28 s wall 701.00 s ##################################################### # Entering anlman.exe on Tue Feb 10 11:37:56 2004 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 1.082606 2 O -0.541303 3 O -0.541303 ---------------------------------------- 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 -14.3715 XY 0.0000 YY -14.3715 XZ 0.0000 YZ 0.0000 ZZ -21.4453 Traceless Quadrupole Moments (Debye-Ang) QXX 7.0738 QYY 7.0738 QZZ -14.1476 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 -9.6351 XXXY 0.0000 XXYY -3.2117 XYYY 0.0000 YYYY -9.6351 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -17.5693 XYZZ 0.0000 YYZZ -17.5693 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -103.2700 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -67.4041 XXXY 0.0000 XXXZ 0.0000 XXYY -22.4680 XXYZ 0.0000 XXZZ 89.8721 XYYY 0.0000 XYYZ 0.0000 XYZZ 0.0000 XZZZ 0.0000 YYYY -67.4041 YYYZ 0.0000 YYZZ 89.8721 YZZZ 0.0000 ZZZZ -179.7442 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Tue Feb 10 11:37:57 2004 # ##################################################### Calculating MO derivatives via CPSCF Calculating analytic Hessian of the SCF energy Polarizability Matrix (a.u.) 1 2 3 1 -4.7228344 -0.0000000 0.0000000 2 -0.0000000 -4.7228344 0.0000000 3 0.0000000 0.0000000 -18.9902442 Gradient time: CPU 1.96 s wall 4036.00 s +++F6+++ 1 3 9 0.109260 0.042571 2 3 9 0.016670 0.005587 3 3 9 0.002474 0.001135 4 5 7 0.000340 0.000180 5 10 2 0.000053 0.000026 6 12 0 0.000000 0.000000 Roots Converged Direct stationary perturbation theory relativistic correction: rels = 0.073933828340 relv = -0.261412191448 rel2e = 0.074473452549 E_rel = -0.113004910559 ---F6--- ##################################################### # Entering vibman.exe on Tue Feb 10 11:38:02 2004 # ##################################################### +++F6+++ ********************************************************************** ** ** ** VIBRATIONAL ANALYSIS ** ** -------------------- ** ** ** ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** ** INFRARED INTENSITIES (KM/MOL) ** ** ** ********************************************************************** Frequency: 659.03 659.03 1427.59 IR Intens: 65.356 65.356 0.000 X Y Z X Y Z X Y Z C 0.094 0.878 0.000 0.878 -0.094 0.000 0.000 0.000 0.000 O -0.035 -0.329 0.000 -0.329 0.035 0.000 0.000 0.000 -0.707 O -0.035 -0.329 0.000 -0.329 0.035 0.000 0.000 0.000 0.707 Frequency: 2463.44 IR Intens: 729.638 X Y Z C 0.000 0.000 -0.883 O 0.000 0.000 0.331 O 0.000 0.000 0.331 STANDARD THERMODYNAMIC QUANTITIES AT 298.18 K AND 1.00 ATM This Molecule has 0 Imaginary Frequencies Zero point vibrational energy: 7.447 kcal/mol Atom 1 Element C Has Mass 12.00000 Atom 2 Element O Has Mass 15.99491 Atom 3 Element O Has Mass 15.99491 Molecular Mass: 43.989820 amu Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 152.59645 152.59645 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 Rotational Symmetry Number is 2 The Molecule is a Symmetric To Translational Enthalpy: 0.889 kcal/mol Rotational Enthalpy: 0.593 kcal/mol Vibrational Enthalpy: 7.615 kcal/mol gas constant (RT): 0.593 kcal/mol Translational Entropy: 37.271 cal/mol.K Rotational Entropy: 13.058 cal/mol.K Vibrational Entropy: 0.733 cal/mol.K Total Enthalpy: 9.688 kcal/mol Total Entropy: 51.061 cal/mol.K ---F6--- Total job wall time: 1.2e+004 s External AB INITIO PROGRAM: converted archive file Jobname.Temp 3 27 9 18 0 1 27 0 RHF 3-21G(d) NOOPT FREQ GEOMETRY 6 0.0000000 0.0000000 0.0000000 8 0.0000000 0.0000000 -2.1840688 8 0.0000000 0.0000000 2.1840688 BASIS 0 3 1 1 0 1 2 4 1 0 1 1 6 1 0 0 3 7 2 0 1 2 10 2 0 1 1 12 2 0 0 3 13 3 0 1 2 16 3 0 1 1 18 3 0 1.7225600000D+002 2.0931324850D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.5910900000D+001 2.9367514349D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 5.5333500000D+000 1.8017371154D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 3.6649800000D+000 -7.4738433973D-001 1.7091775761D+000 0.0000000000D+000 0.0000000000D+000 7.7054500000D-001 7.1266102521D-001 8.8562206444D-001 0.0000000000D+000 0.0000000000D+000 1.9585700000D-001 2.0982847088D-001 1.8572226024D-001 0.0000000000D+000 0.0000000000D+000 3.2203700000D+002 3.2095934430D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 4.8430800000D+001 4.5991397399D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.0420600000D+001 2.9251827834D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 7.4029400000D+000 -1.2936951550D+000 4.2572304448D+000 0.0000000000D+000 0.0000000000D+000 1.5762000000D+000 1.2247121155D+000 2.1497572264D+000 0.0000000000D+000 0.0000000000D+000 3.7368400000D-001 3.4063437267D-001 4.1645752785D-001 0.0000000000D+000 0.0000000000D+000 3.2203700000D+002 3.2095934430D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 4.8430800000D+001 4.5991397399D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.0420600000D+001 2.9251827834D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 7.4029400000D+000 -1.2936951550D+000 4.2572304448D+000 0.0000000000D+000 0.0000000000D+000 1.5762000000D+000 1.2247121155D+000 2.1497572264D+000 0.0000000000D+000 0.0000000000D+000 3.7368400000D-001 3.4063437267D-001 4.1645752785D-001 0.0000000000D+000 0.0000000000D+000 ENERGY -1.8656125750D+002 0.0000000000D+00 WAVEFUNC 3-21G(d) QCHEM -2.0559167065D+001 -2.0557816599D+001 -1.1422185219D+001 -1.5491125147D+000 -1.5032833935D+000 -7.7199150932D-001 -7.2223107398D-001 -7.2223107398D-001 -7.2211605880D-001 -5.2149050324D-001 -5.2149050324D-001 2.1104327100D-001 2.1104327100D-001 2.9422527811D-001 6.7025708691D-001 8.4710480669D-001 8.4710480669D-001 1.2138028364D+000 1.2768256690D+000 1.7352909267D+000 1.7352909267D+000 1.8249190997D+000 1.8483936728D+000 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0.0000000000D+000 -2.5843752283D+000 -3.2607188175D-003 1.3923699290D+000 0.0000000000D+000 0.0000000000D+000 6.5959302696D-002 -3.0758868105D+000 0.0000000000D+000 0.0000000000D+000 -8.5608658062D-001 3.2607188175D-003 -1.3923699290D+000 0.0000000000D+000 0.0000000000D+000 6.5959302696D-002 3.0758868105D+000 0.0000000000D+000 0.0000000000D+000 -8.5608658062D-001 HESSIAN 3-21G(d) 9 1.4342971845D-001 0.0000000000D+000 1.4342971845D-001 0.0000000000D+000 0.0000000000D+000 2.0040772398D+000 -7.1714859226D-002 0.0000000000D+000 0.0000000000D+000 3.5857266113D-002 0.0000000000D+000 -7.1714859226D-002 0.0000000000D+000 0.0000000000D+000 3.5857266113D-002 0.0000000000D+000 0.0000000000D+000 -1.0020386199D+000 0.0000000000D+000 0.0000000000D+000 1.1178248810D+000 -7.1714859227D-002 0.0000000000D+000 0.0000000000D+000 3.5857593113D-002 0.0000000000D+000 0.0000000000D+000 3.5857266114D-002 0.0000000000D+000 -7.1714859226D-002 0.0000000000D+000 0.0000000000D+000 3.5857593113D-002 0.0000000000D+000 0.0000000000D+000 3.5857266114D-002 0.0000000000D+000 0.0000000000D+000 -1.0020386199D+000 0.0000000000D+000 0.0000000000D+000 -1.1578626109D-001 0.0000000000D+000 0.0000000000D+000 1.1178248810D+000 GEOMETRY2 6 0.00000000000000 0.00000000000000 0.00000000000000 8 0.00000000000000 0.00000000000000 -2.18406879998000 8 0.00000000000000 0.00000000000000 2.18406879998000 Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 4 BEGIN "OPT" "HF" "3-21G(*)" "FREQ" END PROP STRING CALCULATION_VERSION = " 121" PROP STRING CALCULATION_TARGET = "PC/x86" PROP VALUE BE_TIME_MIN = 0.005000000000 PROP VALUE BE_TIME_MIN = 0.003000000000 PROP VALUE BE_TIME_MIN = 0.008000000000 PROP VALUE SCF_ITERS = 10.00000000 PROP VALUE SCF_CTIME = 0.2800000000 PROP VALUE CORR_ENERGIES 1 BEGIN -186.5612575 END PROP VALUE QM_DIPOLE 3 BEGIN -7.327184E-015 4.6182931E-015 -1.691028E-013 END PROP VALUE QM_QUADPOLE 6 BEGIN 7.0737821 7.0737821 -14.1475642 -2.194384E-014 -4.428921E-015 1.7193435E-014 END PROP VALUE QM_OCTPOLE 10 BEGIN 4.7512016E-014 -9.758327E-015 -1.542459E-012 -3.252776E-015 7.5619085E-013 1.5837339E-014 -5.424501E-014 -6.334935E-014 7.8626839E-013 1.3011103E-014 END PROP VALUE DIPDERIV 9 3 BEGIN 0.7647765 -5.598846E-015 1.7572569E-015 -2.867416E-015 0.7647765 3.3631427E-015 7.3655908E-016 6.5056313E-017 2.5553182 -0.3823882 2.7657708E-015 -1.352346E-016 2.0248155E-015 -0.3823882 -1.612992E-015 -3.604398E-016 6.4814104E-016 -1.2776591 -0.3823882 2.8330750E-015 -1.622022E-015 8.4260069E-016 -0.3823882 -1.750151E-015 -3.761192E-016 -7.131974E-016 -1.2776591 END PROP VALUE IR_INTENS0 4 BEGIN 65.3561196 65.3561196 3.5923866E-025 729.6375488 END PROP VALUE GX_ZPVE = 7.446769861 PROP VALUE GX_THERMO 5 BEGIN 7.4467699 7.6145061 0.8888115 0.5925410 0.5925410 END PROP VALUE SOLV_SM54_A = 4.042360128 PROP VALUE BE_TIME_MIN = 0.002000000000 PROP VALUE PROP_KEYWORDS = 0.0000000000 PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING SYM_STRING = "Dih" PROP VALUE E_KCAL = -117068.9726 PROP STRING DO_QSAR = "STARTED" PROP VALUE ATOMIC_CPK_VOLUME BYATOM BEGIN 23.7914508 7.2288255 7.2288255 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 28.3053208 14.3504957 14.3504957 END PROP VALUE CPKVOLUME = 38.24910183 PROP VALUE CPKAREA = 57.00631225 PROP VALUE OVALITY = 1.038384024 PROP VALUE WEIGHT = 44.00900000 PROP VALUE HOMO_N = 11.00000000 PROP VALUE E_HOMO = -0.5214905032 PROP VALUE E_LUMO = 0.2110432710 PROP VALUE TOT_ELECTRONEG = 0.1552236161 PROP VALUE TOT_HARDNESS = 0.3662668871 PROP VALUE LogP_GC = -0.4668000000 PROP VALUE MO_ENERGY 27 BEGIN -20.5591671 -20.5578166 -11.4221852 -1.5491125 -1.5032834 -0.7719915 -0.7222311 -0.7222311 -0.7221161 -0.5214905 -0.5214905 0.2110433 0.2110433 0.2942253 0.6702571 0.8471048 0.8471048 1.2138028 1.2768257 1.7352909 1.7352909 1.8249191 1.8483937 1.9501245 1.9501245 3.3319500 3.9367331 END DIPOLE 0.00000000 0.00000000 3.5048804E-012 PROP VALUE DIPOLE_VEC 3 BEGIN 0.00000000 0.00000000 3.5048804E-012 END PROP VALUE DIPOLE_MAG = 3.504880386E-012 PROP VALUE Q_MINUS_MUL = -0.5413029880 MULLIKEN 1.0826060 -0.54130299 -0.54130299 PROP VALUE MULCHARGES BYATOM BEGIN 1.0826060 -0.5413030 -0.5413030 END PROP VALUE Q_MINUS_NAO = -0.5759379003 PROP VALUE Q_PLUS_NAO = -100.0000000 NPA 1.1518758 -0.57593790 -0.57593790 PROP VALUE NATCHARGES BYATOM BEGIN 1.1518758 -0.5759379 -0.5759379 END PROP VALUE CHELP_INFO = 1025.501000 PROP VALUE Q1_POINTS = 30.00000000 PROP VALUE Q1_COORDS 30 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 0.1000000 0.00000000 -2.1840688 -0.1000000 0.00000000 -2.1840688 0.00000000 0.1000000 -2.1840688 0.00000000 -0.1000000 -2.1840688 0.00000000 0.00000000 -2.0840688 0.00000000 0.00000000 -2.2840688 -0.057735026 -0.057735026 -2.2418038 0.057735026 0.057735026 -2.2418038 0.057735026 -0.057735026 -2.1263338 -0.057735026 0.057735026 -2.1263338 0.1000000 0.00000000 2.1840688 -0.1000000 0.00000000 2.1840688 0.00000000 0.1000000 2.1840688 0.00000000 -0.1000000 2.1840688 0.00000000 0.00000000 2.2840688 0.00000000 0.00000000 2.0840688 -0.057735026 -0.057735026 2.1263338 0.057735026 0.057735026 2.1263338 0.057735026 -0.057735026 2.2418038 -0.057735026 0.057735026 2.2418038 END PROP VALUE Q1_CHARGES 30 BEGIN 0.3242720 0.3242720 -0.045476576 -0.045476576 0.1153687 0.1153687 0.1238746 0.1238746 0.1238746 0.1238746 -0.2021128 -0.2021128 0.032142867 0.032142867 -0.5334597 0.5101858 -0.076301681 -0.076301681 -0.063048097 -0.063048097 -0.2021128 -0.2021128 0.032142867 0.032142867 0.5101858 -0.5334597 -0.063048097 -0.063048097 -0.076301681 -0.076301681 END PROP VALUE Q1_RMS = 0.4784248070 PROP VALUE Q1_PRMS = 0.06625106278 PROP VALUE Q1_ATOMIC_MM BYATOM 10 BEGIN 1.2838266 -2.075308E-014 -1.545845E-014 -8.189475E-013 0.015563611 -0.014271028 -0.0012925828 -1.256040E-014 -2.456090E-015 2.6424297E-015 -0.6419133 1.2495932E-014 2.8699423E-015 -0.2613360 -0.011423720 0.0074781343 0.0039455862 -0.0003564728 2.5794090E-014 4.3692384E-015 -0.6419133 8.2262862E-015 1.2306365E-014 0.2613360 -0.011423720 0.0074781343 0.0039455862 0.00035647279 -1.090675E-014 -2.484194E-014 END CHELP 1.1138488 -0.55692441 -0.55692441 PROP VALUE ESPCHARGES BYATOM BEGIN 1.1138488 -0.5569244 -0.5569244 END PROP VALUE CHELP_RMS = 0.6869263155 PROP VALUE CHELP_PRMS = 0.6869263155 PROP VALUE IR_INTENS 4 BEGIN 65.3561119 65.3561119 8.8138033E-029 729.6374987 END PROP VALUE THERMO_INFO = 11298.14999 PROP VALUE THERMO_TEMP = 298.1499939 PROP VALUE THERMO_PRESS = 1.000000000 PROP VALUE THERMO 10 BEGIN 0.9989812 -5.5355839 0.8887221 0.00000000 3.5216669 0.037270023 0.00059248137 4.8411672E-008 2.9807885 13.0573746 END PROP VALUE ZEROPOINT = 0.9989812103 PROP VALUE G_THERMO = -5.535583940 PROP VALUE H_TRAN = 0.8887220600 PROP VALUE H_ROT = 0.0000000000 PROP VALUE H_VIB = 3.521666898 PROP VALUE H_TOT = 9.688132864 PROP VALUE S_TRAN = 0.03727002294 PROP VALUE S_ROT = 0.0005924813733 PROP VALUE S_VIB = 4.841167153E-008 PROP VALUE S_TOT = 0.05106059740 PROP VALUE C_TRAN = 2.980788456 PROP VALUE C_ROT = 13.05737461 PROP VALUE C_VIB = 0.0001760322880 PROP VALUE C_TOT = 6.885492708 PROP VALUE G_THERMO_0 = -5.535583940 PROP VALUE H_TRAN_0 = 0.8887220600 PROP VALUE H_ROT_0 = 0.0000000000 PROP VALUE H_VIB_0 = 3.521666898 PROP VALUE H_TOT_0 = 9.688132864 PROP VALUE S_TRAN_0 = 0.03727002294 PROP VALUE S_ROT_0 = 0.0005924813733 PROP VALUE S_VIB_0 = 4.841167153E-008 PROP VALUE S_TOT_0 = 0.05106059740 PROP VALUE C_TRAN_0 = 2.980788456 PROP VALUE C_ROT_0 = 13.05737461 PROP VALUE C_VIB_0 = 0.0001760322880 PROP VALUE C_TOT_0 = 6.885492708 PROP VALUE MIN_VIBRATIONS = 0.0000000000 PROP VALUE FREQ_SCALE = 1.000000000 VIBFREQ 4 659.03 Piu 659.03 Piu 1427.59 Sg+ 2463.44 Su+ -0.0000 -0.2462 -0.0000 0.0000 0.0923 -0.0000 -0.0000 0.0923 -0.0000 0.2462 0.0000 0.0000 -0.0923 0.0000 0.0000 -0.0923 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.1768 -0.0000 -0.0000 0.1768 0.0000 -0.0000 0.2462 -0.0000 -0.0000 -0.0923 0.0000 0.0000 -0.0923 PROP STRING FREQ_LAB 4 BEGIN "Piu" "Piu" "Sg+" "Su+" END PROP VALUE FREQ_VAL 4 BEGIN 659.0293527 659.0293527 1427.5910151 2463.4424060 END PROP VALUE MOMENT_I_cm 3 BEGIN 0.00000000 0.3945029 0.3945029 END PROP VALUE MOMENT_I 3 BEGIN 0.00000000 42.7313772 42.7313772 END PROP VALUE TOTAL_MASS = 43.98983000 PROP VALUE PROP_TIME_MIN = 0.005 JobLog џџџџQQChartsА1Ж•єяУ€–ѕy•ЦPlots џџџџџџџџџџџџœMatchesџџџџџџџџџџџџўџџџrom: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFSemi.exeНUЄNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFProp.exe ͘Curve1IR_INTENSџ џ@š™™™™™Й?IR_INTENSџˆˆџџˆˆџџˆˆџCurve0Curve1@0НPlot1FREQ_VAL@@@Џ@РР@Љњ-ЛрП^ƒz}@№?