Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2644. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Oct-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH34_f requency.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 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=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=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; -------------------- [N(CH3)4]+ frequency -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.50946 H -0.89327 0.51573 1.86236 H 0. -1.03145 1.86236 H 0.89327 0.51573 1.86236 C 0. 1.42312 -0.50318 H 0. 1.41199 -1.59328 H -0.89325 1.92777 -0.13457 H 0.89325 1.92777 -0.13457 C 1.23246 -0.71156 -0.50318 H 1.22287 -1.73746 -0.13457 H 1.22282 -0.706 -1.59328 H 2.11612 -0.19031 -0.13457 C -1.23246 -0.71156 -0.50318 H -1.22287 -1.73746 -0.13457 H -2.11612 -0.19031 -0.13457 H -1.22282 -0.706 -1.59328 N 0. 0. 0.00001 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 6 0 0.000000 0.000000 1.509456 2 1 0 -0.893265 0.515727 1.862361 3 1 0 0.000000 -1.031454 1.862361 4 1 0 0.893265 0.515727 1.862361 5 6 0 0.000000 1.423118 -0.503181 6 1 0 0.000000 1.411995 -1.593284 7 1 0 -0.893247 1.927766 -0.134572 8 1 0 0.893247 1.927766 -0.134572 9 6 0 1.232457 -0.711559 -0.503181 10 1 0 1.222871 -1.737457 -0.134572 11 1 0 1.222823 -0.705997 -1.593284 12 1 0 2.116117 -0.190309 -0.134572 13 6 0 -1.232457 -0.711559 -0.503181 14 1 0 -1.222871 -1.737457 -0.134572 15 1 0 -2.116117 -0.190309 -0.134572 16 1 0 -1.222823 -0.705997 -1.593284 17 7 0 0.000000 0.000000 0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090155 0.000000 3 H 1.090155 1.786530 0.000000 4 H 1.090155 1.786530 1.786530 0.000000 5 C 2.464948 2.686460 3.408916 2.686460 0.000000 6 H 3.408918 3.680041 4.232248 3.680041 1.090160 7 H 2.686447 2.445730 3.680028 3.028732 1.090152 8 H 2.686447 3.028732 3.680028 2.445730 1.090152 9 C 2.464948 3.408916 2.686460 2.686460 2.464913 10 H 2.686447 3.680028 2.445730 3.028732 3.408889 11 H 3.408918 4.232248 3.680041 3.680041 2.686402 12 H 2.686447 3.680028 3.028732 2.445730 2.686442 13 C 2.464948 2.686460 2.686460 3.408916 2.464913 14 H 2.686447 3.028732 2.445730 3.680028 3.408889 15 H 2.686447 2.445730 3.028732 3.680028 2.686442 16 H 3.408918 3.680041 3.680041 4.232248 2.686402 17 N 1.509442 2.128904 2.128904 2.128904 1.509460 6 7 8 9 10 6 H 0.000000 7 H 1.786547 0.000000 8 H 1.786547 1.786493 0.000000 9 C 2.686402 3.408889 2.686442 0.000000 10 H 3.679987 4.232235 3.680015 1.090152 0.000000 11 H 2.445646 3.679987 3.028724 1.090160 1.786547 12 H 3.028724 3.680015 2.445742 1.090152 1.786493 13 C 2.686402 2.686442 3.408889 2.464913 2.686442 14 H 3.679987 3.680015 4.232235 2.686442 2.445742 15 H 3.028724 2.445742 3.680015 3.408889 3.680015 16 H 2.445646 3.028724 3.679987 2.686402 3.028724 17 N 2.128926 2.128916 2.128916 1.509460 2.128916 11 12 13 14 15 11 H 0.000000 12 H 1.786547 0.000000 13 C 2.686402 3.408889 0.000000 14 H 3.028724 3.680015 1.090152 0.000000 15 H 3.679987 4.232235 1.090152 1.786493 0.000000 16 H 2.445646 3.679987 1.090160 1.786547 1.786547 17 N 2.128926 2.128916 1.509460 2.128916 2.128916 16 17 16 H 0.000000 17 N 2.128926 0.000000 Stoichiometry C4H12N(1+) Framework group C3V[C3(NC),3SGV(CH2),X(H6)] Deg. of freedom 10 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509470 2 1 0 -0.893265 0.515727 1.862375 3 1 0 0.000000 -1.031454 1.862375 4 1 0 0.893265 0.515727 1.862375 5 6 0 0.000000 1.423118 -0.503166 6 1 0 0.000000 1.411995 -1.593270 7 1 0 -0.893247 1.927766 -0.134557 8 1 0 0.893247 1.927766 -0.134557 9 6 0 1.232457 -0.711559 -0.503166 10 1 0 1.222871 -1.737457 -0.134557 11 1 0 1.222823 -0.705997 -1.593270 12 1 0 2.116117 -0.190309 -0.134557 13 6 0 -1.232457 -0.711559 -0.503166 14 1 0 -1.222871 -1.737457 -0.134557 15 1 0 -2.116117 -0.190309 -0.134557 16 1 0 -1.222823 -0.705997 -1.593270 17 7 0 0.000000 0.000000 0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6173917 4.6173034 4.6173034 Standard basis: 6-31G(d,p) (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0883836013 Hartrees. NAtoms= 17 NActive= 17 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.73D-03 NBF= 81 54 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 81 54 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=63355395. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181273552 A.U. after 12 cycles NFock= 12 Conv=0.40D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 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 symmetry-blocked form, NReq=63287133. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 1.14D-14 4.76D-09 XBig12= 2.57D+01 2.23D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.14D-14 4.76D-09 XBig12= 1.65D+00 3.07D-01. 21 vectors produced by pass 2 Test12= 1.14D-14 4.76D-09 XBig12= 2.23D-02 2.96D-02. 21 vectors produced by pass 3 Test12= 1.14D-14 4.76D-09 XBig12= 2.27D-04 2.51D-03. 21 vectors produced by pass 4 Test12= 1.14D-14 4.76D-09 XBig12= 1.46D-06 3.78D-04. 19 vectors produced by pass 5 Test12= 1.14D-14 4.76D-09 XBig12= 3.49D-09 1.54D-05. 4 vectors produced by pass 6 Test12= 1.14D-14 4.76D-09 XBig12= 5.79D-12 5.38D-07. 3 vectors produced by pass 7 Test12= 1.14D-14 4.76D-09 XBig12= 6.57D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 131 with 21 vectors. Isotropic polarizability for W= 0.000000 47.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A2) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64879 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19643 -0.92556 -0.92555 -0.92555 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69895 -0.69895 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58036 -0.58036 -0.58035 -0.57935 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13303 -0.06863 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00427 -0.00427 -0.00426 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37130 0.44843 0.44843 0.44843 Alpha virt. eigenvalues -- 0.54825 0.54825 0.54825 0.62479 0.62479 Alpha virt. eigenvalues -- 0.62479 0.67851 0.67852 0.67852 0.67967 Alpha virt. eigenvalues -- 0.73002 0.73118 0.73118 0.73119 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77917 0.77917 0.77917 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27494 1.27495 1.27495 1.30284 Alpha virt. eigenvalues -- 1.30284 1.30285 1.58819 1.61878 1.61878 Alpha virt. eigenvalues -- 1.61879 1.63905 1.63905 1.69276 1.69277 Alpha virt. eigenvalues -- 1.69277 1.82225 1.82225 1.82227 1.83659 Alpha virt. eigenvalues -- 1.86856 1.86857 1.86857 1.90598 1.91319 Alpha virt. eigenvalues -- 1.91320 1.91320 1.92362 1.92362 2.10499 Alpha virt. eigenvalues -- 2.10499 2.10499 2.21823 2.21823 2.21823 Alpha virt. eigenvalues -- 2.40724 2.40724 2.44140 2.44140 2.44142 Alpha virt. eigenvalues -- 2.47234 2.47840 2.47840 2.47840 2.66407 Alpha virt. eigenvalues -- 2.66411 2.66411 2.71267 2.71267 2.75274 Alpha virt. eigenvalues -- 2.75274 2.75277 2.95987 3.03764 3.03764 Alpha virt. eigenvalues -- 3.03765 3.20525 3.20525 3.20527 3.23327 Alpha virt. eigenvalues -- 3.23330 3.23330 3.32451 3.32451 3.96319 Alpha virt. eigenvalues -- 4.31128 4.33174 4.33174 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928673 0.390124 0.390124 0.390124 -0.045917 0.003862 2 H 0.390124 0.499894 -0.023035 -0.023035 -0.002990 0.000010 3 H 0.390124 -0.023035 0.499894 -0.023035 0.003862 -0.000192 4 H 0.390124 -0.023035 -0.023035 0.499894 -0.002990 0.000010 5 C -0.045917 -0.002990 0.003862 -0.002990 4.928682 0.390124 6 H 0.003862 0.000010 -0.000192 0.000010 0.390124 0.499894 7 H -0.002989 0.003156 0.000010 -0.000389 0.390123 -0.023034 8 H -0.002989 -0.000389 0.000010 0.003156 0.390123 -0.023034 9 C -0.045917 0.003862 -0.002990 -0.002990 -0.045922 -0.002990 10 H -0.002989 0.000010 0.003156 -0.000389 0.003862 0.000010 11 H 0.003862 -0.000192 0.000010 0.000010 -0.002990 0.003156 12 H -0.002989 0.000010 -0.000389 0.003156 -0.002990 -0.000389 13 C -0.045917 -0.002990 -0.002990 0.003862 -0.045922 -0.002990 14 H -0.002989 -0.000389 0.003156 0.000010 0.003862 0.000010 15 H -0.002989 0.003156 -0.000389 0.000010 -0.002990 -0.000389 16 H 0.003862 0.000010 0.000010 -0.000192 -0.002990 0.003156 17 N 0.240676 -0.028840 -0.028840 -0.028840 0.240674 -0.028839 7 8 9 10 11 12 1 C -0.002989 -0.002989 -0.045917 -0.002989 0.003862 -0.002989 2 H 0.003156 -0.000389 0.003862 0.000010 -0.000192 0.000010 3 H 0.000010 0.000010 -0.002990 0.003156 0.000010 -0.000389 4 H -0.000389 0.003156 -0.002990 -0.000389 0.000010 0.003156 5 C 0.390123 0.390123 -0.045922 0.003862 -0.002990 -0.002990 6 H -0.023034 -0.023034 -0.002990 0.000010 0.003156 -0.000389 7 H 0.499899 -0.023039 0.003862 -0.000192 0.000010 0.000010 8 H -0.023039 0.499899 -0.002990 0.000010 -0.000389 0.003156 9 C 0.003862 -0.002990 4.928682 0.390123 0.390124 0.390123 10 H -0.000192 0.000010 0.390123 0.499899 -0.023034 -0.023039 11 H 0.000010 -0.000389 0.390124 -0.023034 0.499894 -0.023034 12 H 0.000010 0.003156 0.390123 -0.023039 -0.023034 0.499899 13 C -0.002990 0.003862 -0.045922 -0.002990 -0.002990 0.003862 14 H 0.000010 -0.000192 -0.002990 0.003156 -0.000389 0.000010 15 H 0.003156 0.000010 0.003862 0.000010 0.000010 -0.000192 16 H -0.000389 0.000010 -0.002990 -0.000389 0.003156 0.000010 17 N -0.028840 -0.028840 0.240674 -0.028840 -0.028839 -0.028840 13 14 15 16 17 1 C -0.045917 -0.002989 -0.002989 0.003862 0.240676 2 H -0.002990 -0.000389 0.003156 0.000010 -0.028840 3 H -0.002990 0.003156 -0.000389 0.000010 -0.028840 4 H 0.003862 0.000010 0.000010 -0.000192 -0.028840 5 C -0.045922 0.003862 -0.002990 -0.002990 0.240674 6 H -0.002990 0.000010 -0.000389 0.003156 -0.028839 7 H -0.002990 0.000010 0.003156 -0.000389 -0.028840 8 H 0.003862 -0.000192 0.000010 0.000010 -0.028840 9 C -0.045922 -0.002990 0.003862 -0.002990 0.240674 10 H -0.002990 0.003156 0.000010 -0.000389 -0.028840 11 H -0.002990 -0.000389 0.000010 0.003156 -0.028839 12 H 0.003862 0.000010 -0.000192 0.000010 -0.028840 13 C 4.928682 0.390123 0.390123 0.390124 0.240674 14 H 0.390123 0.499899 -0.023039 -0.023034 -0.028840 15 H 0.390123 -0.023039 0.499899 -0.023034 -0.028840 16 H 0.390124 -0.023034 -0.023034 0.499894 -0.028839 17 N 0.240674 -0.028840 -0.028840 -0.028839 6.780432 Mulliken charges: 1 1 C -0.195619 2 H 0.181628 3 H 0.181628 4 H 0.181628 5 C -0.195611 6 H 0.181625 7 H 0.181624 8 H 0.181624 9 C -0.195611 10 H 0.181624 11 H 0.181625 12 H 0.181624 13 C -0.195611 14 H 0.181624 15 H 0.181624 16 H 0.181625 17 N -0.397053 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349264 5 C 0.349263 9 C 0.349263 13 C 0.349263 17 N -0.397053 APT charges: 1 1 C 0.190839 2 H 0.049966 3 H 0.049965 4 H 0.049966 5 C 0.190844 6 H 0.049966 7 H 0.049962 8 H 0.049962 9 C 0.190847 10 H 0.049963 11 H 0.049966 12 H 0.049962 13 C 0.190847 14 H 0.049963 15 H 0.049962 16 H 0.049966 17 N -0.362956 Sum of APT charges = 0.99999 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340736 5 C 0.340734 9 C 0.340739 13 C 0.340739 17 N -0.362956 Electronic spatial extent (au): = 447.1264 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8379 YY= -25.8379 ZZ= -25.8374 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0002 YY= -0.0002 ZZ= 0.0003 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8049 ZZZ= 1.1376 XYY= 0.0000 XXY= -0.8049 XXZ= -0.5685 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5685 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.5223 YYYY= -171.5223 ZZZZ= -168.3355 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.5117 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.1741 XXZZ= -60.3651 YYZZ= -60.3651 XXYZ= 4.5117 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130883836013D+02 E-N=-9.116375322408D+02 KE= 2.120120907373D+02 Symmetry A' KE= 1.658231752297D+02 Symmetry A" KE= 4.618891550767D+01 Exact polarizability: 47.613 0.000 47.613 0.000 0.000 47.614 Approx polarizability: 63.537 0.000 63.537 0.000 0.000 63.538 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 --- -5.4142 -0.0620 -0.0381 0.0074 4.8623 4.8958 Low frequencies --- 183.9024 288.5242 289.6094 Diagonal vibrational polarizability: 1.4006325 1.4005858 1.4006735 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 A2 A2 E Frequencies -- 183.9005 288.5242 289.6093 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0201 0.0507 0.0511 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 2 1 -0.15 -0.25 0.00 -0.25 -0.43 0.00 -0.02 0.03 -0.02 3 1 0.29 0.00 0.00 0.49 0.00 0.00 -0.02 0.03 0.02 4 1 -0.15 0.25 0.00 -0.25 0.43 0.00 -0.02 0.03 0.00 5 6 0.00 0.00 0.00 0.03 0.00 0.00 0.01 -0.01 -0.02 6 1 -0.29 0.00 0.00 0.20 0.00 0.00 -0.28 -0.02 -0.02 7 1 0.14 0.08 0.23 -0.05 -0.03 -0.14 0.15 0.09 0.21 8 1 0.14 -0.08 -0.23 -0.05 0.03 0.14 0.15 -0.09 -0.27 9 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 0.03 10 1 -0.14 -0.08 -0.23 0.05 0.03 0.14 -0.09 -0.05 -0.10 11 1 0.14 0.25 0.00 -0.10 -0.18 0.00 0.11 0.13 0.02 12 1 0.00 -0.17 0.23 0.00 0.06 -0.14 0.00 -0.11 0.17 13 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.01 0.00 14 1 -0.14 0.08 0.23 0.05 -0.03 -0.14 0.24 -0.14 -0.38 15 1 0.00 0.17 -0.23 0.00 -0.06 0.14 0.00 -0.28 0.37 16 1 0.14 -0.25 0.00 -0.10 0.18 0.00 -0.22 0.39 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 E E E Frequencies -- 289.6094 361.0805 361.0805 Red. masses -- 1.0331 2.3456 2.3456 Frc consts -- 0.0511 0.1802 0.1802 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.17 -0.03 0.00 0.03 0.17 0.00 2 1 -0.03 -0.02 -0.01 0.23 -0.04 0.17 0.04 0.24 -0.06 3 1 -0.03 -0.02 -0.01 0.24 -0.04 -0.03 0.04 0.23 0.18 4 1 -0.03 -0.02 0.02 0.23 -0.04 -0.14 0.04 0.24 -0.11 5 6 0.01 0.01 0.02 -0.17 -0.01 -0.03 -0.03 0.06 0.16 6 1 -0.36 0.02 0.02 -0.24 -0.04 -0.03 -0.04 0.24 0.16 7 1 0.19 0.11 0.32 -0.23 -0.14 0.01 -0.04 -0.03 0.26 8 1 0.19 -0.11 -0.27 -0.23 0.14 -0.09 -0.04 0.02 0.24 9 6 0.01 0.01 0.01 0.02 -0.08 0.15 -0.10 -0.13 -0.06 10 1 0.23 0.13 0.37 -0.09 -0.04 0.26 -0.23 -0.12 -0.04 11 1 -0.20 -0.37 0.01 0.16 -0.19 0.15 -0.19 -0.15 -0.06 12 1 0.00 0.26 -0.34 0.00 -0.10 0.22 0.01 -0.26 -0.14 13 6 0.01 0.01 -0.03 -0.02 0.12 -0.13 0.10 -0.10 -0.10 14 1 -0.03 0.02 0.02 -0.16 0.08 -0.23 0.19 -0.10 -0.12 15 1 0.00 0.04 -0.09 0.00 0.18 -0.17 -0.01 -0.21 -0.20 16 1 0.06 -0.04 -0.03 0.09 0.23 -0.13 0.23 -0.09 -0.10 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 E E A1 Frequencies -- 455.6749 455.6762 456.2850 Red. masses -- 2.3650 2.3650 2.3668 Frc consts -- 0.2893 0.2893 0.2903 IR Inten -- 0.2460 0.2460 0.2477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.13 0.00 0.13 0.01 0.00 0.00 0.00 0.20 2 1 0.00 0.24 -0.15 0.23 0.02 0.23 -0.01 0.00 0.19 3 1 -0.01 0.22 0.28 0.24 0.01 0.01 0.00 -0.01 0.19 4 1 -0.02 0.24 -0.13 0.23 0.00 -0.25 0.01 0.00 0.19 5 6 -0.01 -0.16 0.10 0.13 -0.01 0.00 0.00 -0.10 -0.09 6 1 -0.01 -0.05 0.10 0.24 0.00 0.00 0.00 -0.38 -0.09 7 1 0.00 -0.19 0.15 0.23 0.22 -0.07 0.00 -0.01 -0.23 8 1 -0.02 -0.17 0.14 0.23 -0.24 0.08 0.00 -0.01 -0.23 9 6 0.13 0.05 -0.06 -0.08 0.13 0.09 -0.09 0.05 -0.09 10 1 0.35 0.02 -0.14 0.04 0.13 0.08 -0.01 0.00 -0.23 11 1 0.13 0.16 -0.06 0.03 0.13 0.09 -0.33 0.19 -0.09 12 1 0.02 0.22 -0.01 -0.18 0.24 0.16 -0.01 0.01 -0.23 13 6 -0.12 0.06 -0.05 -0.10 -0.12 -0.09 0.09 0.05 -0.09 14 1 -0.35 0.03 -0.13 0.01 -0.12 -0.09 0.01 0.00 -0.23 15 1 0.00 0.24 0.00 -0.18 -0.22 -0.16 0.01 0.01 -0.23 16 1 -0.13 0.17 -0.05 0.02 -0.12 -0.09 0.33 0.19 -0.09 17 7 0.01 -0.15 0.00 -0.15 -0.01 0.00 0.00 0.00 0.15 10 11 12 A1 ?A ?A Frequencies -- 735.8684 939.8474 939.8512 Red. masses -- 4.0028 2.6885 2.6885 Frc consts -- 1.2771 1.3992 1.3992 IR Inten -- 0.0000 21.8338 21.8332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.26 -0.06 0.00 0.00 0.00 -0.06 0.00 2 1 -0.01 0.00 0.25 0.08 0.01 0.37 0.03 0.11 -0.18 3 1 0.00 -0.01 0.25 0.12 -0.01 -0.03 0.01 0.07 0.41 4 1 0.01 0.00 0.25 0.09 -0.03 -0.34 -0.01 0.11 -0.23 5 6 0.00 0.25 -0.09 -0.06 -0.01 0.01 0.00 0.20 -0.09 6 1 0.00 0.23 -0.09 0.12 -0.02 0.01 0.01 0.27 -0.10 7 1 -0.01 0.23 -0.08 0.09 0.33 -0.10 -0.01 0.11 0.01 8 1 0.01 0.23 -0.08 0.08 -0.35 0.10 0.02 0.07 0.03 9 6 0.21 -0.12 -0.09 0.15 -0.12 -0.09 -0.11 0.00 0.04 10 1 0.20 -0.12 -0.08 0.21 -0.10 -0.03 0.27 -0.06 -0.10 11 1 0.20 -0.11 -0.09 0.24 -0.07 -0.09 -0.04 0.15 0.04 12 1 0.21 -0.11 -0.08 -0.03 0.08 0.06 -0.27 0.24 0.08 13 6 -0.21 -0.12 -0.09 0.13 0.12 0.08 0.13 0.01 0.05 14 1 -0.20 -0.12 -0.08 0.25 0.10 0.04 -0.24 -0.04 -0.09 15 1 -0.21 -0.11 -0.08 -0.07 -0.11 -0.07 0.26 0.22 0.07 16 1 -0.20 -0.11 -0.09 0.23 0.05 0.08 0.08 0.16 0.05 17 7 0.00 0.00 0.00 -0.24 0.02 0.00 -0.02 -0.24 0.00 13 14 15 ?A ?B ?B Frequencies -- 939.9834 1076.8715 1076.9178 Red. masses -- 2.6868 1.1940 1.1939 Frc consts -- 1.3987 0.8158 0.8158 IR Inten -- 21.8406 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.24 0.00 0.00 0.00 -0.08 0.02 0.00 2 1 -0.02 0.01 0.16 0.00 0.00 0.00 0.09 0.01 0.44 3 1 0.00 -0.03 0.15 0.00 0.00 0.00 0.18 -0.02 -0.11 4 1 0.02 0.01 0.16 0.00 0.00 0.00 0.11 -0.09 -0.33 5 6 0.00 -0.10 -0.03 0.08 0.00 0.00 0.03 -0.01 -0.02 6 1 0.00 0.34 -0.04 -0.17 0.00 0.00 -0.06 0.11 -0.02 7 1 0.03 -0.20 0.18 -0.10 -0.36 0.08 -0.02 -0.16 0.08 8 1 -0.03 -0.20 0.18 -0.10 0.36 -0.08 -0.04 0.09 0.03 9 6 -0.08 0.05 -0.03 -0.04 -0.07 0.00 0.03 -0.01 0.07 10 1 -0.16 0.12 0.18 0.36 -0.10 -0.08 0.08 -0.11 -0.21 11 1 0.30 -0.17 -0.04 0.09 0.15 0.00 -0.38 0.20 0.08 12 1 -0.18 0.07 0.17 -0.27 0.27 0.08 0.18 -0.06 -0.22 13 6 0.08 0.05 -0.03 -0.04 0.06 0.00 0.03 -0.01 -0.05 14 1 0.16 0.12 0.18 0.36 0.10 0.08 0.00 0.06 0.14 15 1 0.18 0.07 0.17 -0.27 -0.27 -0.08 0.18 0.09 0.18 16 1 -0.30 -0.17 -0.04 0.09 -0.15 0.00 -0.30 -0.12 -0.06 17 7 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 ?B E E Frequencies -- 1076.9189 1183.7353 1183.7354 Red. masses -- 1.1939 1.3053 1.3053 Frc consts -- 0.8158 1.0776 1.0776 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.00 0.02 0.08 0.00 0.08 -0.02 0.00 2 1 0.07 0.17 -0.12 -0.06 -0.14 0.12 -0.06 -0.03 -0.35 3 1 0.05 0.07 0.44 -0.03 -0.04 -0.36 -0.16 0.01 0.07 4 1 -0.02 0.14 -0.32 0.04 -0.12 0.24 -0.08 0.07 0.28 5 6 0.01 0.03 0.07 -0.02 0.03 0.08 -0.08 -0.01 -0.01 6 1 -0.02 -0.44 0.08 0.03 -0.35 0.08 0.16 0.07 -0.02 7 1 -0.06 0.12 -0.21 -0.04 0.19 -0.19 0.08 0.29 -0.02 8 1 0.04 0.19 -0.23 0.06 0.07 -0.17 0.06 -0.34 0.09 9 6 0.01 0.03 -0.02 -0.05 -0.06 -0.03 0.01 -0.04 0.07 10 1 -0.15 0.07 0.09 0.26 -0.06 0.00 0.18 -0.13 -0.19 11 1 0.08 -0.11 -0.02 0.18 0.07 -0.03 -0.27 0.22 0.08 12 1 0.04 -0.08 0.03 -0.27 0.21 0.12 0.05 0.05 -0.15 13 6 0.01 0.03 -0.05 0.05 -0.04 -0.05 -0.01 0.06 -0.06 14 1 0.17 0.11 0.18 -0.18 0.00 0.08 0.27 0.15 0.18 15 1 0.04 -0.04 0.13 0.27 0.18 0.16 -0.05 -0.13 0.10 16 1 -0.25 -0.20 -0.06 -0.26 -0.01 -0.05 -0.18 -0.23 -0.06 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 ?A ?A ?A Frequencies -- 1305.5752 1305.5757 1305.6310 Red. masses -- 2.0672 2.0672 2.0672 Frc consts -- 2.0761 2.0761 2.0762 IR Inten -- 1.0865 1.0863 1.0872 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.05 0.00 -0.05 0.10 0.00 0.00 0.00 0.07 2 1 -0.14 -0.21 -0.20 -0.06 -0.14 0.32 -0.03 0.02 -0.04 3 1 -0.26 -0.01 -0.18 0.14 -0.02 -0.33 0.00 -0.03 -0.03 4 1 -0.02 -0.01 0.37 0.15 -0.25 0.01 0.03 0.02 -0.04 5 6 0.10 0.03 0.01 -0.05 0.06 0.01 0.00 0.01 0.10 6 1 -0.26 -0.08 0.01 0.14 -0.15 0.02 0.00 -0.32 0.10 7 1 -0.11 -0.30 -0.03 -0.02 0.17 -0.06 -0.10 0.11 -0.27 8 1 -0.05 0.31 -0.03 0.10 -0.16 -0.06 0.10 0.11 -0.27 9 6 0.08 0.06 0.01 -0.03 0.08 -0.01 0.01 -0.01 0.10 10 1 -0.31 0.05 -0.04 -0.15 0.10 0.05 0.05 -0.14 -0.27 11 1 -0.20 -0.17 0.01 0.04 -0.20 -0.01 -0.28 0.17 0.10 12 1 0.24 -0.18 -0.03 0.10 -0.18 0.05 0.14 0.04 -0.27 13 6 0.06 0.03 -0.01 -0.05 0.09 0.00 -0.01 -0.01 0.10 14 1 -0.04 0.06 0.06 0.34 0.09 0.00 -0.05 -0.14 -0.27 15 1 0.04 -0.05 0.06 -0.25 -0.25 0.00 -0.14 0.04 -0.27 16 1 -0.15 -0.08 -0.02 0.15 -0.25 0.00 0.28 0.17 0.10 17 7 -0.20 -0.11 0.00 0.11 -0.20 0.00 0.00 0.00 -0.22 22 23 24 ?A ?A ?A Frequencies -- 1454.8709 1454.8710 1454.8999 Red. masses -- 1.1446 1.1446 1.1445 Frc consts -- 1.4274 1.4274 1.4274 IR Inten -- 5.4146 5.4146 5.4207 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.09 2 1 -0.01 -0.01 -0.01 -0.01 -0.02 0.01 0.15 -0.09 0.46 3 1 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.18 0.46 4 1 -0.01 0.01 0.01 0.01 -0.02 0.01 -0.15 -0.09 0.46 5 6 0.01 0.00 0.00 0.00 -0.08 0.03 0.00 0.03 0.00 6 1 -0.03 0.00 0.00 0.00 0.46 0.01 0.00 -0.18 0.00 7 1 -0.01 -0.02 0.00 0.14 0.38 -0.23 -0.06 -0.14 0.06 8 1 -0.01 0.01 0.01 -0.14 0.38 -0.23 0.06 -0.14 0.06 9 6 -0.06 0.04 0.03 0.04 -0.01 -0.01 0.03 -0.02 0.00 10 1 0.34 -0.06 -0.20 -0.22 0.04 0.11 -0.15 0.01 0.06 11 1 0.34 -0.21 0.01 -0.21 0.09 -0.01 -0.15 0.09 0.00 12 1 0.23 -0.28 -0.20 -0.12 0.14 0.12 -0.09 0.12 0.06 13 6 -0.06 -0.04 -0.03 -0.04 -0.02 -0.02 -0.03 -0.01 0.00 14 1 0.34 0.06 0.20 0.22 0.04 0.11 0.15 0.01 0.06 15 1 0.23 0.28 0.20 0.12 0.15 0.12 0.08 0.12 0.06 16 1 0.34 0.21 -0.01 0.22 0.10 -0.01 0.15 0.09 0.00 17 7 -0.04 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 -0.04 25 26 27 E E A2 Frequencies -- 1486.9221 1486.9230 1487.0762 Red. masses -- 1.0438 1.0438 1.0438 Frc consts -- 1.3597 1.3597 1.3600 IR Inten -- 0.0005 0.0005 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 2 1 0.24 0.35 0.07 -0.01 0.17 -0.20 0.00 0.00 0.00 3 1 0.09 -0.10 -0.21 0.43 0.02 0.04 0.00 0.00 0.00 4 1 -0.22 0.25 0.14 0.08 -0.29 0.16 0.00 0.00 0.00 5 6 0.00 0.01 0.03 0.01 0.00 -0.01 -0.03 0.00 0.00 6 1 -0.03 0.23 0.02 -0.14 -0.05 0.00 0.42 0.00 0.00 7 1 -0.23 -0.19 -0.27 0.03 0.07 -0.04 0.04 -0.09 0.27 8 1 0.23 -0.20 -0.23 -0.06 0.01 0.14 0.04 0.09 -0.27 9 6 0.00 0.01 -0.01 0.01 0.00 0.03 0.02 0.03 0.00 10 1 0.11 0.01 -0.01 -0.27 -0.10 -0.27 0.06 -0.08 -0.27 11 1 -0.13 -0.08 -0.01 0.17 -0.15 0.02 -0.21 -0.36 0.00 12 1 -0.01 -0.09 0.17 -0.07 0.29 -0.21 -0.10 0.02 0.27 13 6 0.00 0.01 -0.02 0.01 0.00 -0.02 0.02 -0.03 0.00 14 1 -0.21 0.05 0.10 -0.20 0.09 0.25 0.06 0.08 0.27 15 1 -0.01 -0.20 0.24 -0.07 -0.23 0.13 -0.10 -0.02 -0.27 16 1 0.19 -0.02 -0.01 0.10 0.17 -0.01 -0.21 0.36 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1501.8608 1501.8612 1511.8358 Red. masses -- 1.0343 1.0343 1.1772 Frc consts -- 1.3746 1.3746 1.5853 IR Inten -- 0.0007 0.0007 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.02 -0.01 0.00 0.00 0.00 -0.06 2 1 -0.19 -0.28 -0.06 0.01 -0.13 0.18 0.09 -0.05 0.27 3 1 -0.07 0.08 0.18 -0.35 -0.02 -0.04 0.00 0.11 0.27 4 1 0.18 -0.20 -0.13 -0.07 0.23 -0.14 -0.09 -0.05 0.27 5 6 -0.01 0.01 0.02 -0.02 0.00 0.00 0.00 -0.06 0.02 6 1 0.07 0.20 0.01 0.34 -0.04 0.00 0.00 0.28 0.01 7 1 -0.18 -0.19 -0.15 0.07 -0.05 0.27 0.10 0.23 -0.14 8 1 0.19 -0.15 -0.24 -0.01 0.12 -0.18 -0.10 0.23 -0.14 9 6 -0.01 -0.02 -0.01 0.00 -0.01 0.02 -0.05 0.03 0.02 10 1 0.01 0.09 0.28 -0.25 -0.05 -0.12 0.25 -0.03 -0.14 11 1 0.11 0.32 0.00 0.22 0.00 0.01 0.25 -0.14 0.01 12 1 0.11 -0.09 -0.16 -0.02 0.23 -0.26 0.15 -0.20 -0.14 13 6 0.01 -0.01 -0.02 0.00 0.02 -0.02 0.05 0.03 0.02 14 1 -0.12 0.10 0.30 -0.22 0.01 0.00 -0.25 -0.03 -0.14 15 1 -0.11 -0.18 -0.04 0.02 -0.17 0.30 -0.15 -0.20 -0.14 16 1 -0.01 0.29 -0.01 0.25 -0.13 -0.01 -0.25 -0.14 0.01 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A1 E E Frequencies -- 1531.9145 1531.9394 1531.9399 Red. masses -- 1.0580 1.0581 1.0581 Frc consts -- 1.4629 1.4630 1.4630 IR Inten -- 53.3914 53.4081 53.4093 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 0.00 2 1 0.00 0.00 -0.01 0.22 0.32 0.08 -0.01 0.16 -0.24 3 1 0.00 0.00 -0.01 0.08 -0.10 -0.25 0.41 0.02 0.05 4 1 0.00 0.00 -0.01 -0.21 0.24 0.17 0.07 -0.27 0.19 5 6 0.00 0.01 0.02 0.00 0.00 -0.01 -0.02 0.00 0.00 6 1 0.00 0.27 0.01 0.08 -0.08 -0.01 0.41 0.02 0.00 7 1 -0.21 -0.20 -0.22 0.08 0.05 0.12 0.01 -0.15 0.27 8 1 0.21 -0.20 -0.22 -0.07 0.11 0.02 0.04 0.12 -0.29 9 6 0.01 0.00 0.02 -0.01 -0.02 0.00 0.00 -0.01 -0.01 10 1 -0.28 -0.08 -0.22 -0.13 0.08 0.25 0.07 0.05 0.16 11 1 0.23 -0.13 0.01 0.22 0.33 0.00 0.00 0.16 -0.01 12 1 -0.07 0.28 -0.21 0.11 -0.01 -0.29 0.08 -0.11 -0.03 13 6 -0.01 0.00 0.02 0.01 -0.01 0.01 0.00 0.01 0.01 14 1 0.28 -0.08 -0.22 0.15 0.05 0.17 0.01 -0.08 -0.24 15 1 0.07 0.28 -0.22 -0.08 0.04 -0.26 0.11 0.11 0.13 16 1 -0.23 -0.13 0.01 -0.21 0.25 0.00 0.08 -0.27 0.00 17 7 0.00 0.00 0.05 -0.01 -0.05 0.00 -0.05 0.01 0.00 34 35 36 A1 E E Frequencies -- 3087.3475 3087.4160 3087.4160 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7861 5.7863 5.7863 IR Inten -- 1.0649 1.0646 1.0643 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.41 -0.24 -0.15 0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.48 -0.15 0.00 0.00 0.00 0.00 0.01 0.00 4 1 -0.41 -0.24 -0.15 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 6 1 0.00 0.00 -0.16 0.00 0.00 -0.06 0.00 0.01 0.47 7 1 -0.14 0.08 0.06 -0.04 0.02 0.02 0.39 -0.21 -0.16 8 1 0.14 0.08 0.06 0.05 0.03 0.02 -0.38 -0.21 -0.16 9 6 -0.01 0.01 0.00 0.03 -0.02 -0.01 -0.01 0.01 0.00 10 1 0.00 -0.16 0.06 0.01 0.41 -0.15 0.00 -0.16 0.06 11 1 0.00 0.00 -0.16 0.01 -0.01 0.44 0.00 0.00 -0.18 12 1 0.14 0.08 0.06 -0.34 -0.21 -0.15 0.15 0.09 0.07 13 6 0.01 0.01 0.00 0.02 0.01 0.01 0.02 0.01 0.01 14 1 0.00 -0.16 0.06 0.01 -0.36 0.13 0.01 -0.26 0.10 15 1 -0.14 0.08 0.06 -0.30 0.18 0.13 -0.23 0.14 0.10 16 1 0.00 0.00 -0.16 0.01 0.01 -0.38 0.01 0.00 -0.29 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 ?B ?B Frequencies -- 3095.9356 3188.6313 3188.6315 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8308 6.6422 6.6422 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.06 0.00 0.00 0.00 -0.06 0.00 2 1 0.23 -0.14 -0.09 0.35 -0.21 -0.13 -0.23 0.12 0.09 3 1 0.00 0.27 -0.09 -0.01 0.01 0.00 0.00 0.48 -0.16 4 1 -0.23 -0.14 -0.09 0.36 0.21 0.14 0.20 0.10 0.07 5 6 0.00 0.02 -0.01 0.01 0.00 0.00 -0.01 0.02 0.05 6 1 0.00 0.01 0.29 0.00 0.00 -0.01 0.00 -0.01 -0.48 7 1 0.24 -0.13 -0.10 -0.04 0.02 0.02 0.25 -0.13 -0.10 8 1 -0.24 -0.13 -0.10 -0.05 -0.03 -0.02 -0.16 -0.08 -0.06 9 6 0.02 -0.01 -0.01 0.03 0.01 0.04 0.00 0.03 -0.03 10 1 0.01 0.27 -0.10 0.00 0.03 -0.01 -0.01 -0.29 0.10 11 1 0.01 0.00 0.29 -0.01 0.01 -0.40 0.01 0.00 0.26 12 1 -0.23 -0.14 -0.10 -0.30 -0.18 -0.12 -0.04 -0.02 -0.02 13 6 -0.02 -0.01 -0.01 0.03 -0.01 -0.05 0.00 0.01 -0.02 14 1 -0.01 0.27 -0.10 0.00 -0.04 0.01 0.01 -0.19 0.07 15 1 0.23 -0.14 -0.10 -0.30 0.18 0.12 -0.02 0.01 0.00 16 1 -0.01 0.00 0.29 -0.01 -0.01 0.41 -0.01 0.00 0.22 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 ?B E E Frequencies -- 3188.6343 3189.5335 3189.5344 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6421 6.6539 6.6539 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.05 0.01 0.00 2 1 -0.05 0.03 0.02 -0.10 0.05 0.04 0.31 -0.18 -0.12 3 1 0.00 -0.06 0.02 0.00 0.37 -0.12 -0.01 -0.08 0.03 4 1 -0.11 -0.06 -0.04 0.22 0.12 0.08 0.24 0.14 0.09 5 6 -0.06 0.00 -0.01 0.01 -0.02 -0.05 0.05 0.00 0.01 6 1 -0.01 0.00 0.06 0.00 0.01 0.41 0.01 0.00 -0.09 7 1 0.32 -0.18 -0.14 -0.23 0.12 0.09 -0.24 0.13 0.11 8 1 0.37 0.21 0.16 0.12 0.06 0.04 -0.31 -0.17 -0.13 9 6 0.02 0.04 -0.01 0.03 0.04 0.01 -0.01 0.02 -0.04 10 1 -0.01 -0.37 0.14 0.00 -0.24 0.10 -0.01 -0.29 0.10 11 1 0.00 0.01 0.06 0.00 0.01 -0.13 0.01 0.00 0.40 12 1 -0.26 -0.16 -0.12 -0.32 -0.19 -0.14 0.07 0.05 0.02 13 6 0.02 -0.05 0.01 -0.03 0.02 0.03 0.01 -0.03 0.04 14 1 -0.01 0.43 -0.16 0.00 -0.11 0.05 -0.01 0.36 -0.13 15 1 -0.27 0.16 0.12 0.32 -0.20 -0.14 -0.06 0.03 0.03 16 1 0.01 -0.01 -0.12 0.00 0.01 -0.28 0.01 0.00 -0.31 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 E E A1 Frequencies -- 3194.5789 3194.5794 3194.5930 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6668 6.6668 6.6669 IR Inten -- 0.7932 0.7927 0.7912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.00 -0.02 -0.06 0.00 0.00 0.00 0.00 2 1 0.39 -0.23 -0.15 -0.10 0.05 0.04 -0.01 0.00 0.00 3 1 -0.01 -0.14 0.04 0.00 0.45 -0.15 0.00 -0.01 0.00 4 1 0.27 0.17 0.11 0.30 0.17 0.11 0.01 0.00 0.00 5 6 -0.06 0.00 0.01 -0.02 -0.01 -0.02 0.00 -0.02 -0.05 6 1 -0.01 0.00 -0.05 0.00 0.00 0.15 0.00 0.01 0.47 7 1 0.36 -0.20 -0.15 0.03 -0.02 -0.02 -0.19 0.10 0.07 8 1 0.32 0.18 0.14 0.18 0.10 0.07 0.19 0.10 0.07 9 6 -0.01 -0.01 -0.02 -0.03 -0.05 0.00 -0.02 0.01 -0.05 10 1 0.00 0.01 -0.01 0.01 0.42 -0.15 -0.01 -0.22 0.07 11 1 0.00 0.00 0.15 -0.01 -0.01 -0.04 0.01 0.00 0.47 12 1 0.15 0.09 0.06 0.32 0.19 0.14 0.19 0.12 0.07 13 6 -0.03 0.03 0.01 0.02 -0.04 0.01 0.02 0.01 -0.05 14 1 0.00 -0.24 0.09 0.00 0.34 -0.13 0.01 -0.22 0.07 15 1 0.31 -0.18 -0.13 -0.18 0.11 0.08 -0.19 0.12 0.07 16 1 0.00 0.01 -0.11 0.01 0.00 -0.12 -0.01 0.00 0.47 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.85729 390.86476 390.86476 X 0.00000 -0.51369 0.85798 Y 0.00000 0.85798 0.51369 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 0.22160 0.22160 0.22160 Rotational constants (GHZ): 4.61739 4.61730 4.61730 Zero-point vibrational energy 430869.2 (Joules/Mol) 102.98020 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 264.59 415.12 416.68 416.68 519.51 (Kelvin) 519.51 655.61 655.62 656.49 1058.75 1352.23 1352.23 1352.42 1549.38 1549.44 1549.44 1703.13 1703.13 1878.43 1878.43 1878.51 2093.23 2093.23 2093.27 2139.35 2139.35 2139.57 2160.84 2160.84 2175.19 2204.08 2204.12 2204.12 4442.00 4442.10 4442.10 4454.36 4587.72 4587.72 4587.73 4589.02 4589.02 4596.28 4596.28 4596.30 Zero-point correction= 0.164109 (Hartree/Particle) Thermal correction to Energy= 0.170754 Thermal correction to Enthalpy= 0.171698 Thermal correction to Gibbs Free Energy= 0.136220 Sum of electronic and zero-point Energies= -214.017164 Sum of electronic and thermal Energies= -214.010519 Sum of electronic and thermal Enthalpies= -214.009575 Sum of electronic and thermal Free Energies= -214.045054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.150 24.848 74.671 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 23.410 Vibrational 105.372 18.887 12.436 Vibration 1 0.631 1.862 2.288 Vibration 2 0.685 1.695 1.483 Vibration 3 0.686 1.693 1.476 Vibration 4 0.686 1.693 1.476 Vibration 5 0.735 1.552 1.117 Vibration 6 0.735 1.552 1.117 Vibration 7 0.814 1.348 0.779 Vibration 8 0.814 1.348 0.779 Vibration 9 0.815 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.220487D-62 -62.656618 -144.272194 Total V=0 0.673445D+13 12.828302 29.538258 Vib (Bot) 0.301624D-74 -74.520535 -171.589872 Vib (Bot) 1 0.109069D+01 0.037700 0.086807 Vib (Bot) 2 0.663331D+00 -0.178270 -0.410482 Vib (Bot) 3 0.660456D+00 -0.180156 -0.414825 Vib (Bot) 4 0.660455D+00 -0.180157 -0.414826 Vib (Bot) 5 0.507252D+00 -0.294777 -0.678748 Vib (Bot) 6 0.507252D+00 -0.294777 -0.678748 Vib (Bot) 7 0.374598D+00 -0.426434 -0.981901 Vib (Bot) 8 0.374597D+00 -0.426436 -0.981905 Vib (Bot) 9 0.373910D+00 -0.427233 -0.983739 Vib (V=0) 0.921267D+01 0.964386 2.220580 Vib (V=0) 1 0.169983D+01 0.230406 0.530530 Vib (V=0) 2 0.133067D+01 0.124069 0.285680 Vib (V=0) 3 0.132837D+01 0.123320 0.283955 Vib (V=0) 4 0.132837D+01 0.123320 0.283955 Vib (V=0) 5 0.121225D+01 0.083593 0.192481 Vib (V=0) 6 0.121225D+01 0.083593 0.192480 Vib (V=0) 7 0.112476D+01 0.051060 0.117569 Vib (V=0) 8 0.112476D+01 0.051059 0.117568 Vib (V=0) 9 0.112435D+01 0.050900 0.117202 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.291582D+05 4.464761 10.280492 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000030898 2 1 -0.000004163 0.000002403 0.000008540 3 1 0.000000000 -0.000004807 0.000008540 4 1 0.000004163 0.000002403 0.000008540 5 6 0.000000000 -0.000030615 0.000015844 6 1 0.000000000 0.000008019 0.000000724 7 1 -0.000006993 0.000005346 -0.000002108 8 1 0.000006993 0.000005346 -0.000002108 9 6 -0.000026513 0.000015307 0.000015844 10 1 0.000001133 -0.000008729 -0.000002108 11 1 0.000006945 -0.000004010 0.000000724 12 1 0.000008126 0.000003383 -0.000002108 13 6 0.000026513 0.000015307 0.000015844 14 1 -0.000001133 -0.000008729 -0.000002108 15 1 -0.000008126 0.000003383 -0.000002108 16 1 -0.000006945 -0.000004010 0.000000724 17 7 0.000000000 0.000000000 -0.000031778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031778 RMS 0.000011293 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. ITU= 0 Eigenvalues --- 0.00129 0.00337 0.00339 0.00339 0.01072 Eigenvalues --- 0.01072 0.01712 0.01712 0.01717 0.05295 Eigenvalues --- 0.06376 0.06377 0.06377 0.06863 0.06863 Eigenvalues --- 0.06864 0.07902 0.07902 0.10819 0.10819 Eigenvalues --- 0.10820 0.11208 0.11209 0.11209 0.13244 Eigenvalues --- 0.13244 0.19573 0.19575 0.19575 0.23926 Eigenvalues --- 0.42143 0.42143 0.42143 0.61856 0.67054 Eigenvalues --- 0.67054 0.67062 0.77906 0.77909 0.77909 Eigenvalues --- 0.90612 0.90612 0.90613 0.94103 0.94104 Angle between quadratic step and forces= 61.77 degrees. ClnCor: largest displacement from symmetrization is 5.63D-09 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 11. TrRot= 0.000000 0.000000 -0.000010 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 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 2.85246 -0.00003 0.00000 -0.00013 -0.00014 2.85232 X2 -1.68803 0.00000 0.00000 0.00001 0.00001 -1.68802 Y2 0.97458 0.00000 0.00000 -0.00001 -0.00001 0.97458 Z2 3.51935 0.00001 0.00000 -0.00003 -0.00004 3.51931 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.94916 0.00000 0.00000 0.00001 0.00001 -1.94915 Z3 3.51935 0.00001 0.00000 -0.00003 -0.00004 3.51931 X4 1.68803 0.00000 0.00000 -0.00001 -0.00001 1.68802 Y4 0.97458 0.00000 0.00000 -0.00001 -0.00001 0.97458 Z4 3.51935 0.00001 0.00000 -0.00003 -0.00004 3.51931 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 2.68930 -0.00003 0.00000 -0.00003 -0.00003 2.68928 Z5 -0.95087 0.00002 0.00000 0.00005 0.00004 -0.95084 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 2.66828 0.00001 0.00000 0.00021 0.00021 2.66850 Z6 -3.01087 0.00000 0.00000 0.00004 0.00003 -3.01084 X7 -1.68799 -0.00001 0.00000 -0.00002 -0.00002 -1.68801 Y7 3.64295 0.00001 0.00000 -0.00001 -0.00001 3.64294 Z7 -0.25430 0.00000 0.00000 0.00004 0.00003 -0.25428 X8 1.68799 0.00001 0.00000 0.00002 0.00002 1.68801 Y8 3.64295 0.00001 0.00000 -0.00001 -0.00001 3.64294 Z8 -0.25430 0.00000 0.00000 0.00004 0.00003 -0.25428 X9 2.32901 -0.00003 0.00000 -0.00002 -0.00002 2.32898 Y9 -1.34465 0.00002 0.00000 0.00001 0.00001 -1.34464 Z9 -0.95087 0.00002 0.00000 0.00005 0.00004 -0.95084 X10 2.31089 0.00000 0.00000 -0.00002 -0.00002 2.31087 Y10 -3.28332 -0.00001 0.00000 -0.00001 -0.00001 -3.28333 Z10 -0.25430 0.00000 0.00000 0.00004 0.00003 -0.25428 X11 2.31080 0.00001 0.00000 0.00018 0.00018 2.31098 Y11 -1.33414 0.00000 0.00000 -0.00011 -0.00011 -1.33425 Z11 -3.01087 0.00000 0.00000 0.00004 0.00003 -3.01084 X12 3.99888 0.00001 0.00000 0.00000 0.00000 3.99889 Y12 -0.35963 0.00000 0.00000 0.00002 0.00002 -0.35961 Z12 -0.25430 0.00000 0.00000 0.00004 0.00003 -0.25428 X13 -2.32901 0.00003 0.00000 0.00002 0.00002 -2.32898 Y13 -1.34465 0.00002 0.00000 0.00001 0.00001 -1.34464 Z13 -0.95087 0.00002 0.00000 0.00005 0.00004 -0.95084 X14 -2.31089 0.00000 0.00000 0.00002 0.00002 -2.31087 Y14 -3.28332 -0.00001 0.00000 -0.00001 -0.00001 -3.28333 Z14 -0.25430 0.00000 0.00000 0.00004 0.00003 -0.25428 X15 -3.99888 -0.00001 0.00000 0.00000 0.00000 -3.99889 Y15 -0.35963 0.00000 0.00000 0.00002 0.00002 -0.35961 Z15 -0.25430 0.00000 0.00000 0.00004 0.00003 -0.25428 X16 -2.31080 -0.00001 0.00000 -0.00018 -0.00018 -2.31098 Y16 -1.33414 0.00000 0.00000 -0.00011 -0.00011 -1.33425 Z16 -3.01087 0.00000 0.00000 0.00004 0.00003 -3.01084 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00003 -0.00003 0.00000 -0.00012 -0.00013 -0.00010 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000212 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-8.389711D-09 Optimization completed. -- Stationary point found. 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NY Job cpu time: 0 days 0 hours 2 minutes 28.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 13:59:04 2014.