Entering Link 1 = C:\G09W\l1.exe PID= 5044. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 02-Feb-2012 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\ja2209\COMPLABS\Module 2\MINIPROJECT\6-31+G(d)\631_FR_ Cl_ja2209.chk ---------------------------------------- # freq b3lyp/6-31+g(d) geom=connectivity ---------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.10146 N 0. 0. -1.13055 N 0. 0. 1.33346 Cl 0. -1.58298 -1.7224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.101455 2 7 0 0.000000 0.000000 -1.130545 3 7 0 0.000000 0.000000 1.333455 4 17 0 0.000000 -1.582976 -1.722395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.232000 0.000000 3 N 1.232000 2.464000 0.000000 4 Cl 2.415004 1.690000 3.441516 0.000000 Stoichiometry ClN3 Framework group CS[SG(ClN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.708173 0.815933 0.000000 2 7 0 -0.708173 -0.416067 0.000000 3 7 0 -0.708173 2.047933 0.000000 4 17 0 0.874803 -1.007917 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6092528 3.6304439 3.2857727 Standard basis: 6-31+G(d) (6D, 7F) There are 59 symmetry adapted basis functions of A' symmetry. There are 21 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 134.2517732411 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 59 21 NBsUse= 80 1.00D-06 NBFU= 59 21 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.83D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6219040. SCF Done: E(RB3LYP) = -624.321957183 A.U. after 13 cycles Convg = 0.3031D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 80 NOA= 19 NOB= 19 NVA= 61 NVB= 61 **** Warning!!: The largest alpha MO coefficient is 0.13685349D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6071501. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5. 12 vectors produced by pass 0 Test12= 7.73D-15 6.67D-09 XBig12= 1.25D+02 7.72D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 7.73D-15 6.67D-09 XBig12= 1.08D+02 3.28D+00. 12 vectors produced by pass 2 Test12= 7.73D-15 6.67D-09 XBig12= 2.88D+00 3.43D-01. 12 vectors produced by pass 3 Test12= 7.73D-15 6.67D-09 XBig12= 7.37D-02 6.39D-02. 12 vectors produced by pass 4 Test12= 7.73D-15 6.67D-09 XBig12= 3.90D-04 5.21D-03. 12 vectors produced by pass 5 Test12= 7.73D-15 6.67D-09 XBig12= 7.78D-07 2.49D-04. 9 vectors produced by pass 6 Test12= 7.73D-15 6.67D-09 XBig12= 1.40D-09 8.90D-06. 3 vectors produced by pass 7 Test12= 7.73D-15 6.67D-09 XBig12= 1.56D-12 3.06D-07. 2 vectors produced by pass 8 Test12= 7.73D-15 6.67D-09 XBig12= 8.85D-15 3.45D-08. Inverted reduced A of dimension 86 with in-core refinement. Isotropic polarizability for W= 0.000000 36.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.61363 -14.55266 -14.47068 -14.47028 -9.52746 Alpha occ. eigenvalues -- -7.29469 -7.28014 -7.27996 -1.16346 -1.01782 Alpha occ. eigenvalues -- -0.87323 -0.59962 -0.53949 -0.53578 -0.49529 Alpha occ. eigenvalues -- -0.39279 -0.38585 -0.33728 -0.28667 Alpha virt. eigenvalues -- -0.13200 -0.05307 -0.02546 0.01746 0.05495 Alpha virt. eigenvalues -- 0.06435 0.07115 0.09356 0.10319 0.11384 Alpha virt. eigenvalues -- 0.12167 0.14313 0.15243 0.16150 0.17857 Alpha virt. eigenvalues -- 0.20056 0.23800 0.24841 0.29879 0.34957 Alpha virt. eigenvalues -- 0.52782 0.54664 0.57926 0.57956 0.61223 Alpha virt. eigenvalues -- 0.70926 0.73240 0.79164 0.82187 0.82940 Alpha virt. eigenvalues -- 0.82959 0.85308 0.89594 0.90630 0.94221 Alpha virt. eigenvalues -- 0.98100 0.99130 1.05829 1.11174 1.24522 Alpha virt. eigenvalues -- 1.32798 1.39069 1.41160 1.43052 1.48214 Alpha virt. eigenvalues -- 1.53079 1.70382 1.83396 1.94500 1.99494 Alpha virt. eigenvalues -- 2.00484 2.23413 2.39343 2.68273 2.77729 Alpha virt. eigenvalues -- 2.80904 3.16178 3.69454 3.85618 4.20405 Alpha virt. eigenvalues -- 4.29254 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.430150 -0.211338 0.028552 -0.063331 2 N -0.211338 9.185334 -1.697354 0.126953 3 N 0.028552 -1.697354 9.179545 -0.057064 4 Cl -0.063331 0.126953 -0.057064 16.952135 Mulliken atomic charges: 1 1 N 0.815967 2 N -0.403595 3 N -0.453679 4 Cl 0.041307 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.815967 2 N -0.403595 3 N -0.453679 4 Cl 0.041307 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N 0.623994 2 N -0.265111 3 N -0.310401 4 Cl -0.048483 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.623994 2 N -0.265111 3 N -0.310401 4 Cl -0.048483 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 338.1631 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5464 Y= -0.2706 Z= 0.0000 Tot= 0.6098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2025 YY= -32.1864 ZZ= -29.2071 XY= -0.8125 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6629 YY= -2.3211 ZZ= 0.6582 XY= -0.8125 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6476 YYY= -11.5662 ZZZ= 0.0000 XYY= 4.7215 XXY= -1.7659 XXZ= 0.0000 XZZ= 0.4019 YZZ= -1.0109 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -127.3651 YYYY= -297.5935 ZZZZ= -29.9143 XXXY= 52.9748 XXXZ= 0.0000 YYYX= 66.3825 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.4585 XXZZ= -28.3999 YYZZ= -53.3510 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 21.1432 N-N= 1.342517732411D+02 E-N=-1.744010077248D+03 KE= 6.211729755868D+02 Symmetry A' KE= 5.682939077779D+02 Symmetry A" KE= 5.287906780889D+01 Exact polarizability: 31.511 -11.985 58.532 0.000 0.000 20.494 Approx polarizability: 46.115 -19.394 136.335 0.000 0.000 26.734 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -146.5326 -87.3897 -0.0060 -0.0040 -0.0020 132.6491 Low frequencies --- 318.4635 637.4322 674.2330 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 302.0484 607.3906 669.9197 Red. masses -- 17.5181 14.0031 15.7954 Frc consts -- 0.9417 3.0438 4.1766 IR Inten -- 4.6829 3.3925 0.4545 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.31 0.00 0.00 0.00 0.82 0.83 -0.06 0.00 2 7 -0.37 -0.34 0.00 0.00 0.00 -0.41 0.18 -0.04 0.00 3 7 0.60 -0.35 0.00 0.00 0.00 -0.41 -0.36 -0.23 0.00 4 17 -0.09 0.40 0.00 0.00 0.00 0.00 -0.26 0.13 0.00 4 5 6 A' A' A' Frequencies -- 782.6345 1142.6494 1712.7303 Red. masses -- 15.4940 14.1033 14.0054 Frc consts -- 5.5916 10.8492 24.2061 IR Inten -- 33.4091 1.6677 335.5195 Atom AN X Y Z X Y Z X Y Z 1 7 -0.38 -0.12 0.00 -0.05 0.08 0.00 -0.06 0.82 0.00 2 7 0.85 0.06 0.00 -0.12 0.70 0.00 0.06 -0.44 0.00 3 7 0.17 -0.13 0.00 0.02 -0.70 0.00 0.01 -0.36 0.00 4 17 -0.25 0.08 0.00 0.06 -0.03 0.00 -0.01 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 17 and mass 34.96885 Molecular mass: 76.97807 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 52.14621 497.11309 549.25930 X -0.51632 0.85640 0.00000 Y 0.85640 0.51632 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.66098 0.17423 0.15769 Rotational constants (GHZ): 34.60925 3.63044 3.28577 Zero-point vibrational energy 31206.8 (Joules/Mol) 7.45861 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 434.58 873.90 963.86 1126.04 1644.02 (Kelvin) 2464.23 Zero-point correction= 0.011886 (Hartree/Particle) Thermal correction to Energy= 0.015524 Thermal correction to Enthalpy= 0.016468 Thermal correction to Gibbs Free Energy= -0.014687 Sum of electronic and zero-point Energies= -624.310071 Sum of electronic and thermal Energies= -624.306433 Sum of electronic and thermal Enthalpies= -624.305489 Sum of electronic and thermal Free Energies= -624.336645 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 9.742 10.496 65.573 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.938 Rotational 0.889 2.981 24.169 Vibrational 7.964 4.534 2.465 Vibration 1 0.694 1.670 1.406 Vibration 2 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.569754D+07 6.755687 15.555545 Total V=0 0.167063D+13 12.222879 28.144219 Vib (Bot) 0.502467D-05 -5.298893 -12.201151 Vib (Bot) 1 0.628896D+00 -0.201421 -0.463790 Vib (Bot) 2 0.243968D+00 -0.612668 -1.410720 Vib (V=0) 0.147333D+01 0.168299 0.387523 Vib (V=0) 1 0.130344D+01 0.115090 0.265004 Vib (V=0) 2 0.105635D+01 0.023806 0.054815 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265464D+08 7.424006 17.094405 Rotational 0.427144D+05 4.630574 10.662291 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 -0.004212183 0.152163772 2 7 0.000000000 0.033123815 0.010213651 3 7 0.000000000 0.005406240 -0.144265292 4 17 0.000000000 -0.034317872 -0.018112132 ------------------------------------------------------------------- Cartesian Forces: Max 0.152163772 RMS 0.062396935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.13257 Y1 0.00000 0.18485 Z1 0.00000 0.08475 1.05669 X2 -0.03185 0.00000 0.00000 0.00426 Y2 0.00000 -0.06202 -0.04338 0.00000 0.23906 Z2 0.00000 0.00351 -0.52371 0.00000 0.08199 X3 -0.09930 0.00000 0.00000 0.01641 0.00000 Y3 0.00000 -0.09477 -0.01397 0.00000 0.01602 Z3 0.00000 -0.03020 -0.47727 0.00000 0.01330 X4 -0.00142 0.00000 0.00000 0.01119 0.00000 Y4 0.00000 -0.02806 -0.02739 0.00000 -0.19306 Z4 0.00000 -0.05806 -0.05571 0.00000 -0.05190 Z2 X3 Y3 Z3 X4 Z2 0.63731 X3 0.00000 0.08108 Y3 0.00136 0.00000 0.07692 Z3 -0.08756 0.00000 0.00966 0.55182 X4 0.00000 0.00181 0.00000 0.00000 -0.01158 Y4 -0.08685 0.00000 0.00182 0.00724 0.00000 Z4 -0.02604 0.00000 0.00295 0.01301 0.00000 Y4 Z4 Y4 0.21930 Z4 0.10701 0.06874 ITU= 0 Eigenvalues --- 0.06176 0.19550 0.26616 0.42248 0.70793 Eigenvalues --- 1.55512 Angle between quadratic step and forces= 27.94 degrees. ClnCor: largest displacement from symmetrization is 8.94D-11 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.33D-17 for atom 2. TrRot= 0.000000 -0.005418 -0.002843 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 -0.00421 0.00000 -0.06357 -0.06898 -0.06898 Z1 0.19172 0.15216 0.00000 0.11579 0.11294 0.30467 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.03312 0.00000 0.08640 0.08098 0.08098 Z2 -2.13642 0.01021 0.00000 0.07198 0.06913 -2.06729 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00541 0.00000 0.03765 0.03223 0.03223 Z3 2.51986 -0.14427 0.00000 -0.15602 -0.15887 2.36100 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.99139 -0.03432 0.00000 -0.03881 -0.04423 -3.03562 Z4 -3.25486 -0.01811 0.00000 -0.02037 -0.02321 -3.27807 Item Value Threshold Converged? Maximum Force 0.152164 0.000450 NO RMS Force 0.062397 0.000300 NO Maximum Displacement 0.158866 0.001800 NO RMS Displacement 0.069297 0.001200 NO Predicted change in Energy=-2.294815D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP44|Freq|RB3LYP|6-31+G(d)|Cl1N3|JA2209|02-Feb-2012|0|| # freq b3lyp/6-31+g(d) geom=connectivity||Title Card Required||0,1|N,0 .,0.,0.101455|N,0.,0.,-1.130545|N,0.,0.,1.333455|Cl,0.,-1.582976,-1.72 239547||Version=IA32W-G09RevB.01|State=1-A'|HF=-624.3219572|RMSD=3.031 e-009|RMSF=6.240e-002|ZeroPoint=0.0118861|Thermal=0.0155241|Dipole=0., -0.2149785,-0.1064658|DipoleDeriv=0.1562803,0.,0.,0.,-0.090974,-0.0003 594,0.,0.2184134,1.8066768,-0.1444577,0.,0.,0.,0.3685432,0.4096667,0., -0.0826039,-1.0194171,-0.0836984,0.,0.,0.,-0.0663379,-0.0388259,0.,-0. 1956932,-0.781166,0.0718758,0.,0.,0.,-0.2112313,-0.3704814,0.,0.059883 6,-0.0060937|Polar=20.4938302,0.,31.5106323,0.,11.9849846,58.5317726|P G=CS [SG(Cl1N3)]|NImag=0||0.13256526,0.,0.18484621,0.,0.08474990,1.056 68942,-0.03185308,0.,0.,0.00425620,0.,-0.06201765,-0.04338315,0.,0.239 05728,0.,0.00350527,-0.52371231,0.,0.08198590,0.63730789,-0.09929597,0 .,0.,0.01640880,0.,0.,0.08108037,0.,-0.09476967,-0.01397341,0.,0.01602 325,0.00136154,0.,0.07692143,0.,-0.03019794,-0.47726731,0.,0.01329747, -0.08755792,0.,0.00966343,0.55181694,-0.00141621,0.,0.,0.01118808,0.,0 .,0.00180681,0.,0.,-0.01157867,0.,-0.02805889,-0.02739334,0.,-0.193062 88,-0.08685270,0.,0.00182499,0.00723704,0.,0.21929678,0.,-0.05805723,- 0.05570981,0.,-0.05190022,-0.02603766,0.,0.00294844,0.01300829,0.,0.10 700901,0.06873917||0.,0.00421218,-0.15216377,0.,-0.03312382,-0.0102136 5,0.,-0.00540624,0.14426529,0.,0.03431787,0.01811213|||@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 17:21:43 2012.