Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5100. 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 15-Dec-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\I ONIC\KL1111_NMe4_FREQ_nosymm.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 nosymm ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------- NMe4+ FREQ ---------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.50314 0.92449 1.23254 H 1.59324 0.91897 1.22302 H 0.13456 1.95042 1.22306 H 0.13451 0.40316 2.11616 C 0.50313 -1.21001 -0.00019 H 0.13452 -1.71477 0.893 H 0.13453 -1.71454 -0.89351 H 1.59324 -1.19901 -0.00018 C -1.5094 0.21312 -0.00002 H -1.86232 1.24458 0.00013 H -1.86237 -0.30246 -0.89335 H -1.86239 -0.30271 0.89317 C 0.50316 0.92483 -1.23234 H 0.13458 1.95075 -1.22259 H 1.59327 0.9193 -1.2228 H 0.13456 0.40373 -2.11611 N 0.00003 0.2131 0. 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 0.503137 0.924493 1.232539 2 1 0 1.593243 0.918967 1.223024 3 1 0 0.134561 1.950421 1.223058 4 1 0 0.134510 0.403158 2.116159 5 6 0 0.503134 -1.210008 -0.000187 6 1 0 0.134522 -1.714774 0.893000 7 1 0 0.134532 -1.714535 -0.893513 8 1 0 1.593243 -1.199008 -0.000180 9 6 0 -1.509402 0.213123 -0.000015 10 1 0 -1.862316 1.244575 0.000126 11 1 0 -1.862370 -0.302458 -0.893354 12 1 0 -1.862388 -0.302708 0.893173 13 6 0 0.503161 0.924827 -1.232337 14 1 0 0.134579 1.950750 -1.222589 15 1 0 1.593267 0.919304 -1.222798 16 1 0 0.134558 0.403726 -2.116105 17 7 0 0.000030 0.213096 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090168 1.786519 0.000000 4 H 1.090165 1.786519 1.786520 0.000000 5 C 2.464895 2.686469 3.408883 2.686468 0.000000 6 H 2.686428 3.028758 3.680026 2.445762 1.090159 7 H 3.408876 3.680068 4.232231 3.680047 1.090159 8 H 2.686482 2.445822 3.680077 3.028816 1.090164 9 C 2.464863 3.408878 2.686397 2.686401 2.464874 10 H 2.686385 3.679998 2.445669 3.028678 3.408861 11 H 3.408879 4.232280 3.680000 3.680026 2.686448 12 H 2.686429 3.680038 3.028732 2.445719 2.686444 13 C 2.464876 2.686468 2.686387 3.408881 2.464896 14 H 2.686390 3.028746 2.445647 3.679984 3.408884 15 H 2.686464 2.445822 3.028735 3.680083 2.686473 16 H 3.408880 3.680084 3.679983 4.232264 2.686465 17 N 1.509422 2.128936 2.128912 2.128929 1.509417 6 7 8 9 10 6 H 0.000000 7 H 1.786513 0.000000 8 H 1.786520 1.786519 0.000000 9 C 2.686401 2.686396 3.408888 0.000000 10 H 3.679991 3.679990 4.232255 1.090157 0.000000 11 H 3.028741 2.445727 3.680057 1.090167 1.786510 12 H 2.445727 3.028728 3.680057 1.090168 1.786510 13 C 3.408877 2.686433 2.686478 2.464863 2.686389 14 H 4.232231 3.680028 3.680076 2.686393 2.445671 15 H 3.680069 3.028769 2.445821 3.408877 3.680000 16 H 3.680048 2.445764 3.028805 2.686405 3.028691 17 N 2.128901 2.128901 2.128935 1.509432 2.128916 11 12 13 14 15 11 H 0.000000 12 H 1.786527 0.000000 13 C 2.686424 3.408879 0.000000 14 H 3.028720 3.680000 1.090168 0.000000 15 H 3.680036 4.232280 1.090162 1.786519 0.000000 16 H 2.445718 3.680027 1.090165 1.786520 1.786519 17 N 2.128946 2.128946 1.509423 2.128913 2.128936 16 17 16 H 0.000000 17 N 2.128929 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174897 4.6174496 4.6174147 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0903991816 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473329. 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) = -214.181273221 A.U. after 12 cycles NFock= 12 Conv=0.75D-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 canonical form, NReq=43405177. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 2.15D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.43D-15 1.85D-09 XBig12= 7.42D-01 1.89D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.76D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.81D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.42D-06. 10 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.41D-13 1.32D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.90D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 268 with 54 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. ********************************************************************** Alpha occ. eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19645 -0.92556 -0.92556 -0.92555 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06862 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37132 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54824 0.54825 0.54825 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73003 0.73119 0.73119 0.73119 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27494 1.27495 1.27497 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58820 1.61879 1.61880 Alpha virt. eigenvalues -- 1.61881 1.63902 1.63902 1.69275 1.69276 Alpha virt. eigenvalues -- 1.69278 1.82226 1.82226 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86857 1.86858 1.86859 1.90598 1.91320 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92364 1.92365 2.10497 Alpha virt. eigenvalues -- 2.10498 2.10499 2.21820 2.21821 2.21821 Alpha virt. eigenvalues -- 2.40721 2.40721 2.44140 2.44141 2.44142 Alpha virt. eigenvalues -- 2.47240 2.47842 2.47842 2.47843 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71267 2.71267 2.75276 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95984 3.03761 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20524 3.20525 3.20525 3.23326 Alpha virt. eigenvalues -- 3.23327 3.23328 3.32453 3.32453 3.96324 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33175 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928704 0.390122 0.390122 0.390122 -0.045924 -0.002990 2 H 0.390122 0.499893 -0.023036 -0.023036 -0.002989 -0.000389 3 H 0.390122 -0.023036 0.499901 -0.023037 0.003862 0.000010 4 H 0.390122 -0.023036 -0.023037 0.499896 -0.002990 0.003156 5 C -0.045924 -0.002989 0.003862 -0.002990 4.928681 0.390123 6 H -0.002990 -0.000389 0.000010 0.003156 0.390123 0.499901 7 H 0.003862 0.000010 -0.000192 0.000010 0.390123 -0.023037 8 H -0.002990 0.003155 0.000010 -0.000389 0.390122 -0.023037 9 C -0.045927 0.003862 -0.002990 -0.002990 -0.045925 -0.002990 10 H -0.002990 0.000010 0.003156 -0.000389 0.003862 0.000010 11 H 0.003862 -0.000192 0.000010 0.000010 -0.002990 -0.000389 12 H -0.002990 0.000010 -0.000389 0.003156 -0.002990 0.003156 13 C -0.045925 -0.002989 -0.002990 0.003862 -0.045923 0.003862 14 H -0.002990 -0.000389 0.003156 0.000010 0.003862 -0.000192 15 H -0.002989 0.003155 -0.000389 0.000010 -0.002989 0.000010 16 H 0.003862 0.000010 0.000010 -0.000192 -0.002990 0.000010 17 N 0.240685 -0.028838 -0.028840 -0.028838 0.240683 -0.028839 7 8 9 10 11 12 1 C 0.003862 -0.002990 -0.045927 -0.002990 0.003862 -0.002990 2 H 0.000010 0.003155 0.003862 0.000010 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002990 0.003156 0.000010 -0.000389 4 H 0.000010 -0.000389 -0.002990 -0.000389 0.000010 0.003156 5 C 0.390123 0.390122 -0.045925 0.003862 -0.002990 -0.002990 6 H -0.023037 -0.023037 -0.002990 0.000010 -0.000389 0.003156 7 H 0.499901 -0.023037 -0.002990 0.000010 0.003156 -0.000389 8 H -0.023037 0.499896 0.003862 -0.000192 0.000010 0.000010 9 C -0.002990 0.003862 4.928718 0.390123 0.390121 0.390121 10 H 0.000010 -0.000192 0.390123 0.499896 -0.023036 -0.023036 11 H 0.003156 0.000010 0.390121 -0.023036 0.499894 -0.023036 12 H -0.000389 0.000010 0.390121 -0.023036 -0.023036 0.499894 13 C -0.002990 -0.002990 -0.045927 -0.002990 -0.002990 0.003862 14 H 0.000010 0.000010 -0.002990 0.003156 -0.000389 0.000010 15 H -0.000389 0.003155 0.003862 0.000010 0.000010 -0.000192 16 H 0.003156 -0.000389 -0.002990 -0.000389 0.003156 0.000010 17 N -0.028839 -0.028838 0.240689 -0.028839 -0.028838 -0.028838 13 14 15 16 17 1 C -0.045925 -0.002990 -0.002989 0.003862 0.240685 2 H -0.002989 -0.000389 0.003155 0.000010 -0.028838 3 H -0.002990 0.003156 -0.000389 0.000010 -0.028840 4 H 0.003862 0.000010 0.000010 -0.000192 -0.028838 5 C -0.045923 0.003862 -0.002989 -0.002990 0.240683 6 H 0.003862 -0.000192 0.000010 0.000010 -0.028839 7 H -0.002990 0.000010 -0.000389 0.003156 -0.028839 8 H -0.002990 0.000010 0.003155 -0.000389 -0.028838 9 C -0.045927 -0.002990 0.003862 -0.002990 0.240689 10 H -0.002990 0.003156 0.000010 -0.000389 -0.028839 11 H -0.002990 -0.000389 0.000010 0.003156 -0.028838 12 H 0.003862 0.000010 -0.000192 0.000010 -0.028838 13 C 4.928704 0.390122 0.390122 0.390122 0.240685 14 H 0.390122 0.499901 -0.023036 -0.023037 -0.028840 15 H 0.390122 -0.023036 0.499893 -0.023036 -0.028838 16 H 0.390122 -0.023037 -0.023036 0.499896 -0.028838 17 N 0.240685 -0.028840 -0.028838 -0.028838 6.780347 Mulliken charges: 1 1 C -0.195627 2 H 0.181630 3 H 0.181625 4 H 0.181628 5 C -0.195610 6 H 0.181623 7 H 0.181623 8 H 0.181628 9 C -0.195638 10 H 0.181628 11 H 0.181631 12 H 0.181631 13 C -0.195627 14 H 0.181625 15 H 0.181630 16 H 0.181628 17 N -0.397027 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349256 5 C 0.349265 9 C 0.349250 13 C 0.349256 17 N -0.397027 APT charges: 1 1 C 0.190846 2 H 0.049967 3 H 0.049962 4 H 0.049968 5 C 0.190846 6 H 0.049959 7 H 0.049959 8 H 0.049964 9 C 0.190839 10 H 0.049966 11 H 0.049966 12 H 0.049966 13 C 0.190847 14 H 0.049962 15 H 0.049966 16 H 0.049968 17 N -0.362950 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340742 5 C 0.340728 9 C 0.340737 13 C 0.340743 17 N -0.362950 Electronic spatial extent (au): = 453.9313 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.0236 Z= 0.0000 Tot= 1.0236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8377 YY= -25.6196 ZZ= -25.8377 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0727 YY= 0.1454 ZZ= -0.0727 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1388 YYY= -17.2773 ZZZ= 0.0003 XYY= 0.5691 XXY= -5.5064 XXZ= 0.0000 XZZ= 0.5689 YZZ= -4.7013 YYZ= -0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.3264 YYYY= -179.2395 ZZZZ= -171.5192 XXXY= -0.2425 XXXZ= 0.0001 YYYX= -4.1481 YYYZ= -0.0002 ZZZX= 0.0017 ZZZY= 0.0002 XXYY= -61.5370 XXZZ= -60.3624 YYZZ= -58.0047 XXYZ= -0.0001 YYXZ= -0.0019 ZZXY= 4.6335 N-N= 2.130903991816D+02 E-N=-9.116414686203D+02 KE= 2.120121152192D+02 Exact polarizability: 47.613 0.000 47.613 0.000 0.000 47.613 Approx polarizability: 63.537 0.000 63.536 0.000 0.000 63.537 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.4623 -2.1053 -0.0013 -0.0012 -0.0008 3.9591 Low frequencies --- 183.7583 288.3934 288.8974 Diagonal vibrational polarizability: 1.4006104 1.4002916 1.4006961 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 -- 183.7580 288.3933 288.8974 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0201 0.0506 0.0508 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 0.02 0.01 -0.02 0.01 -0.02 0.01 2 1 0.00 -0.25 0.14 0.02 -0.07 0.01 0.01 -0.27 0.14 3 1 0.23 0.08 -0.14 0.10 0.04 -0.07 0.25 0.06 -0.11 4 1 -0.23 0.17 0.00 -0.05 0.08 0.00 -0.21 0.13 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 6 1 0.24 0.08 0.14 -0.39 -0.13 -0.23 -0.10 -0.06 -0.10 7 1 -0.24 -0.08 0.14 0.39 0.13 -0.23 0.10 0.06 -0.10 8 1 0.00 0.00 -0.29 0.00 0.00 0.49 0.00 0.00 0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 10 1 0.00 0.00 0.29 0.00 0.00 0.32 0.00 0.00 -0.38 11 1 0.00 0.25 -0.15 -0.02 0.25 -0.11 -0.01 -0.35 0.22 12 1 0.00 -0.25 -0.15 0.02 -0.25 -0.11 0.01 0.35 0.22 13 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.01 0.02 0.01 14 1 -0.23 -0.08 -0.14 -0.10 -0.04 -0.07 -0.24 -0.06 -0.11 15 1 0.00 0.25 0.14 -0.02 0.07 0.01 -0.01 0.26 0.13 16 1 0.23 -0.17 0.00 0.05 -0.08 0.00 0.21 -0.13 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 A A A Frequencies -- 289.1380 360.9405 361.1020 Red. masses -- 1.0331 2.3450 2.3457 Frc consts -- 0.0509 0.1800 0.1802 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 -0.08 -0.12 0.10 0.14 -0.10 0.00 2 1 0.01 0.33 -0.21 -0.08 -0.12 0.21 0.14 -0.21 -0.12 3 1 -0.31 -0.12 0.21 -0.09 -0.12 0.21 0.25 -0.06 0.13 4 1 0.35 -0.25 0.00 -0.17 -0.24 -0.01 0.20 -0.14 0.00 5 6 -0.03 -0.01 0.00 0.16 0.06 0.00 0.00 0.00 0.17 6 1 -0.04 0.00 0.00 0.26 0.00 0.00 -0.05 0.15 0.24 7 1 -0.04 0.00 0.00 0.26 0.00 0.00 0.05 -0.15 0.24 8 1 -0.03 -0.03 0.00 0.16 0.25 0.00 0.00 0.00 0.24 9 6 0.00 0.03 0.00 0.00 0.17 0.00 0.00 0.00 -0.17 10 1 0.02 0.04 0.00 0.18 0.24 0.00 0.00 0.00 -0.24 11 1 -0.01 0.04 0.00 -0.09 0.24 0.00 0.15 0.00 -0.24 12 1 -0.01 0.04 0.00 -0.09 0.24 0.00 -0.16 0.00 -0.24 13 6 0.01 -0.01 0.00 -0.08 -0.12 -0.10 -0.14 0.10 0.00 14 1 -0.31 -0.12 -0.21 -0.08 -0.12 -0.21 -0.25 0.06 0.12 15 1 0.01 0.33 0.21 -0.08 -0.12 -0.21 -0.14 0.21 -0.13 16 1 0.35 -0.25 0.00 -0.17 -0.24 0.01 -0.20 0.14 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 455.6064 455.9103 456.0667 Red. masses -- 2.3645 2.3656 2.3664 Frc consts -- 0.2892 0.2897 0.2900 IR Inten -- 0.2457 0.2466 0.2472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.13 0.09 0.13 0.09 0.09 -0.05 -0.09 2 1 -0.05 0.17 -0.12 0.09 0.13 -0.02 0.09 -0.19 -0.33 3 1 -0.14 0.02 -0.35 0.09 0.13 -0.02 0.23 0.00 -0.01 4 1 -0.01 0.23 -0.01 0.16 0.23 0.18 0.23 -0.01 -0.01 5 6 0.10 -0.16 0.00 0.00 0.00 -0.13 0.09 0.10 0.00 6 1 0.14 -0.18 0.01 0.07 -0.23 -0.23 0.24 0.01 0.00 7 1 0.14 -0.18 -0.01 -0.07 0.23 -0.23 0.24 0.01 0.00 8 1 0.10 -0.05 0.00 0.00 0.00 -0.24 0.09 0.38 0.00 9 6 0.00 0.13 0.00 0.00 0.00 -0.13 -0.20 0.00 0.00 10 1 0.28 0.22 0.00 0.00 0.00 -0.24 -0.18 0.01 0.00 11 1 -0.14 0.24 -0.01 0.24 0.01 -0.23 -0.19 0.00 0.00 12 1 -0.14 0.24 0.01 -0.24 -0.01 -0.23 -0.19 0.00 0.01 13 6 -0.05 0.06 0.13 -0.09 -0.13 0.09 0.09 -0.05 0.09 14 1 -0.14 0.02 0.35 -0.09 -0.13 -0.02 0.23 0.00 0.01 15 1 -0.05 0.17 0.12 -0.09 -0.13 -0.02 0.09 -0.19 0.33 16 1 -0.01 0.23 0.01 -0.16 -0.23 0.18 0.23 -0.01 0.01 17 7 0.00 -0.15 0.00 0.00 0.00 0.15 -0.15 0.00 0.00 10 11 12 A A A Frequencies -- 735.9257 939.9268 939.9423 Red. masses -- 4.0021 2.6865 2.6878 Frc consts -- 1.2770 1.3984 1.3991 IR Inten -- 0.0000 21.8357 21.8339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.12 -0.21 -0.08 -0.12 -0.14 -0.03 -0.03 -0.14 2 1 -0.09 -0.11 -0.20 -0.08 -0.06 -0.23 -0.03 -0.07 0.07 3 1 -0.08 -0.12 -0.20 -0.03 -0.10 -0.23 0.01 -0.01 0.15 4 1 -0.08 -0.11 -0.21 0.07 0.10 0.05 -0.15 -0.24 -0.32 5 6 -0.09 0.25 0.00 0.00 0.00 0.06 0.10 -0.14 0.00 6 1 -0.08 0.23 -0.01 0.10 -0.34 -0.09 -0.10 0.00 0.00 7 1 -0.08 0.23 0.01 -0.10 0.34 -0.09 -0.10 0.01 0.00 8 1 -0.09 0.23 0.00 0.00 0.01 -0.12 0.10 -0.39 0.00 9 6 0.26 0.00 0.00 0.00 0.00 0.06 -0.11 0.05 0.00 10 1 0.25 -0.01 0.00 0.01 0.00 -0.12 -0.44 -0.05 0.00 11 1 0.25 0.00 0.01 0.35 0.02 -0.09 0.12 -0.10 0.01 12 1 0.25 0.00 -0.01 -0.36 -0.02 -0.09 0.11 -0.10 -0.01 13 6 -0.09 -0.12 0.21 0.08 0.12 -0.14 -0.03 -0.02 0.14 14 1 -0.08 -0.12 0.20 0.03 0.10 -0.23 0.01 -0.01 -0.16 15 1 -0.09 -0.11 0.20 0.08 0.06 -0.23 -0.03 -0.06 -0.08 16 1 -0.08 -0.11 0.21 -0.06 -0.09 0.05 -0.15 -0.24 0.32 17 7 0.00 0.00 0.00 0.00 0.00 0.24 0.11 0.21 0.00 13 14 15 A A A Frequencies -- 940.0476 1076.8418 1076.8549 Red. masses -- 2.6873 1.1940 1.1939 Frc consts -- 1.3992 0.8157 0.8157 IR Inten -- 21.8254 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.02 0.06 0.03 -0.04 0.04 -0.03 0.00 2 1 -0.05 -0.22 -0.29 0.06 0.08 0.36 0.04 0.16 0.17 3 1 0.20 0.13 0.26 -0.12 -0.03 0.14 -0.14 -0.09 -0.17 4 1 0.12 -0.04 0.05 -0.22 -0.19 -0.29 -0.09 0.06 0.00 5 6 0.02 -0.18 0.00 0.00 0.00 0.01 -0.07 -0.03 0.00 6 1 0.15 -0.22 0.03 0.01 -0.06 -0.02 0.22 -0.16 0.05 7 1 0.15 -0.22 -0.03 -0.01 0.05 -0.02 0.22 -0.16 -0.05 8 1 0.01 0.18 0.00 0.00 0.00 -0.02 -0.08 0.45 0.00 9 6 0.21 0.03 0.00 0.00 0.00 0.07 0.00 0.08 0.00 10 1 -0.04 -0.06 0.00 0.00 0.00 -0.16 -0.45 -0.07 0.00 11 1 0.23 -0.04 0.03 0.35 0.04 -0.09 0.23 -0.16 0.05 12 1 0.23 -0.04 -0.03 -0.35 -0.04 -0.09 0.23 -0.16 -0.05 13 6 -0.05 0.04 -0.02 -0.06 -0.03 -0.04 0.04 -0.03 0.00 14 1 0.20 0.13 -0.26 0.12 0.03 0.14 -0.14 -0.09 0.17 15 1 -0.05 -0.22 0.29 -0.06 -0.08 0.35 0.04 0.16 -0.17 16 1 0.12 -0.03 -0.05 0.22 0.19 -0.29 -0.09 0.06 0.00 17 7 -0.21 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1076.8720 1183.6574 1183.7237 Red. masses -- 1.1940 1.3055 1.3053 Frc consts -- 0.8158 1.0777 1.0776 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.04 -0.05 0.05 0.07 -0.05 0.00 2 1 -0.03 -0.21 -0.09 -0.04 0.03 -0.23 0.07 0.22 0.23 3 1 0.15 0.13 0.34 0.04 -0.03 -0.22 -0.19 -0.14 -0.23 4 1 0.03 -0.20 -0.15 0.14 0.20 0.28 -0.13 0.09 0.00 5 6 0.00 0.00 0.08 0.08 0.03 0.00 0.00 0.00 0.08 6 1 0.09 -0.38 -0.10 -0.18 0.13 -0.05 0.06 -0.32 -0.07 7 1 -0.08 0.38 -0.10 -0.18 0.13 0.05 -0.06 0.32 -0.07 8 1 0.00 0.00 -0.18 0.08 -0.36 0.00 0.00 0.00 -0.16 9 6 0.00 0.00 -0.04 0.00 0.08 0.00 0.00 0.00 -0.08 10 1 0.00 0.00 0.09 -0.37 -0.04 0.00 0.00 0.00 0.16 11 1 -0.18 -0.02 0.05 0.18 -0.13 0.05 -0.32 -0.05 0.07 12 1 0.18 0.02 0.05 0.18 -0.13 -0.05 0.32 0.05 0.07 13 6 0.03 -0.06 -0.02 -0.04 -0.05 -0.05 -0.07 0.05 0.00 14 1 -0.15 -0.13 0.34 0.04 -0.03 0.23 0.19 0.14 -0.23 15 1 0.03 0.21 -0.09 -0.04 0.03 0.22 -0.07 -0.22 0.23 16 1 -0.03 0.20 -0.15 0.14 0.20 -0.28 0.13 -0.09 0.00 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 -- 1305.5906 1305.6131 1305.6430 Red. masses -- 2.0674 2.0677 2.0673 Frc consts -- 2.0763 2.0767 2.0764 IR Inten -- 1.0875 1.0885 1.0877 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 -0.02 -0.01 -0.01 0.08 0.10 -0.01 -0.01 2 1 -0.01 -0.26 0.06 -0.01 0.05 -0.20 0.10 0.17 0.28 3 1 0.03 0.11 0.28 0.06 0.01 -0.20 -0.27 -0.14 -0.05 4 1 0.03 -0.24 -0.20 0.06 0.08 0.16 -0.27 0.04 -0.14 5 6 0.01 0.07 0.00 0.00 0.00 0.11 0.10 0.01 0.00 6 1 -0.07 0.01 -0.07 0.00 -0.34 -0.09 -0.27 0.11 -0.10 7 1 -0.07 0.01 0.07 0.00 0.34 -0.09 -0.27 0.11 0.10 8 1 0.02 -0.17 0.00 0.00 0.00 -0.29 0.10 -0.32 0.00 9 6 0.00 0.11 0.00 0.00 0.00 0.11 0.07 0.00 0.00 10 1 -0.38 -0.02 0.00 0.00 0.00 -0.29 -0.03 -0.03 0.00 11 1 0.18 -0.22 0.12 0.33 0.11 -0.09 -0.04 0.02 0.03 12 1 0.19 -0.22 -0.12 -0.32 -0.12 -0.09 -0.04 0.02 -0.03 13 6 0.00 0.10 0.02 0.01 0.02 0.08 0.10 -0.01 0.01 14 1 0.03 0.11 -0.28 -0.06 0.00 -0.20 -0.27 -0.14 0.05 15 1 -0.01 -0.26 -0.06 0.01 -0.06 -0.20 0.10 0.17 -0.28 16 1 0.03 -0.24 0.20 -0.05 -0.08 0.16 -0.27 0.04 0.14 17 7 0.00 -0.22 0.00 0.00 0.00 -0.22 -0.22 0.00 0.00 22 23 24 A A A Frequencies -- 1454.7637 1454.8466 1455.0758 Red. masses -- 1.1446 1.1446 1.1445 Frc consts -- 1.4272 1.4274 1.4277 IR Inten -- 5.3874 5.3957 5.4219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.03 0.04 0.06 -0.01 -0.01 -0.02 2 1 0.00 0.12 0.24 0.01 -0.21 -0.34 -0.01 0.04 0.10 3 1 0.11 0.03 0.24 -0.20 -0.06 -0.34 0.07 0.02 0.11 4 1 0.11 0.18 0.13 -0.20 -0.28 -0.23 0.08 0.06 0.06 5 6 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.08 0.00 6 1 -0.07 0.08 0.02 0.01 0.02 0.01 -0.23 0.40 0.15 7 1 -0.07 0.08 -0.02 -0.01 -0.02 0.01 -0.23 0.40 -0.15 8 1 0.01 0.08 0.00 0.00 0.00 0.03 0.01 0.49 0.00 9 6 -0.08 0.00 0.00 0.00 0.00 -0.01 0.05 0.01 0.00 10 1 0.39 0.15 0.00 0.00 0.00 0.03 -0.25 -0.09 0.00 11 1 0.40 -0.09 -0.13 -0.01 -0.01 0.01 -0.23 0.03 0.09 12 1 0.40 -0.09 0.13 0.01 0.01 0.01 -0.23 0.03 -0.09 13 6 -0.01 -0.02 0.04 -0.03 -0.04 0.06 -0.01 -0.01 0.02 14 1 0.11 0.03 -0.24 0.20 0.06 -0.34 0.07 0.02 -0.11 15 1 0.00 0.13 -0.24 -0.01 0.21 -0.34 -0.01 0.04 -0.10 16 1 0.11 0.18 -0.14 0.20 0.28 -0.23 0.08 0.06 -0.06 17 7 -0.03 -0.02 0.00 0.00 0.00 0.04 0.02 -0.03 0.00 25 26 27 A A A Frequencies -- 1486.7621 1486.8982 1486.9685 Red. masses -- 1.0438 1.0438 1.0438 Frc consts -- 1.3594 1.3596 1.3598 IR Inten -- 0.0008 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.03 0.01 0.01 0.01 0.03 -0.02 2 1 0.01 0.05 -0.17 -0.02 0.03 0.20 0.01 -0.39 0.15 3 1 -0.05 -0.03 0.16 0.16 0.07 -0.25 -0.34 -0.11 0.02 4 1 -0.21 0.15 0.00 0.25 -0.24 -0.03 0.19 0.10 0.11 5 6 -0.03 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.03 6 1 0.25 0.20 0.23 -0.18 0.06 -0.02 -0.22 0.08 -0.03 7 1 0.25 0.20 -0.23 0.18 -0.06 -0.02 0.22 -0.08 -0.03 8 1 -0.02 -0.23 0.00 0.00 0.00 -0.28 0.00 0.00 -0.34 9 6 0.00 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 10 1 0.22 0.10 0.00 0.00 0.00 0.41 0.00 0.00 -0.15 11 1 -0.11 -0.31 0.23 0.17 -0.22 0.04 -0.06 0.08 -0.01 12 1 -0.11 -0.31 -0.23 -0.17 0.22 0.03 0.06 -0.08 -0.01 13 6 0.02 -0.01 0.00 0.03 -0.01 0.01 -0.01 -0.03 -0.02 14 1 -0.05 -0.03 -0.16 -0.16 -0.07 -0.25 0.34 0.11 0.02 15 1 0.01 0.05 0.17 0.02 -0.03 0.20 -0.01 0.39 0.15 16 1 -0.21 0.15 0.00 -0.25 0.25 -0.03 -0.19 -0.10 0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1501.8015 1501.8691 1511.9237 Red. masses -- 1.0343 1.0343 1.1773 Frc consts -- 1.3745 1.3746 1.5856 IR Inten -- 0.0012 0.0000 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.02 -0.01 0.00 -0.02 -0.03 -0.05 2 1 0.00 0.31 -0.07 0.01 0.07 -0.24 -0.01 0.14 0.25 3 1 0.30 0.10 -0.07 -0.06 -0.03 0.24 0.14 0.03 0.25 4 1 -0.10 -0.14 -0.11 -0.29 0.20 0.00 0.14 0.20 0.15 5 6 0.02 0.01 0.00 0.00 0.00 0.02 -0.02 0.06 0.00 6 1 -0.20 -0.17 -0.19 -0.23 0.09 -0.03 0.14 -0.23 -0.09 7 1 -0.20 -0.17 0.19 0.23 -0.09 -0.03 0.14 -0.23 0.09 8 1 0.01 0.20 0.00 0.00 0.00 -0.36 -0.01 -0.29 0.00 9 6 0.00 0.02 0.00 0.00 0.00 -0.02 0.06 0.00 0.00 10 1 0.19 0.08 0.00 0.00 0.00 0.35 -0.26 -0.11 0.00 11 1 -0.09 -0.25 0.19 0.16 -0.19 0.03 -0.26 0.05 0.09 12 1 -0.09 -0.25 -0.19 -0.16 0.19 0.03 -0.26 0.05 -0.09 13 6 -0.01 -0.02 -0.01 -0.02 0.01 0.00 -0.02 -0.03 0.05 14 1 0.30 0.10 0.07 0.06 0.03 0.24 0.14 0.03 -0.25 15 1 0.00 0.31 0.07 -0.01 -0.07 -0.24 -0.01 0.14 -0.25 16 1 -0.10 -0.14 0.11 0.29 -0.20 0.00 0.14 0.20 -0.15 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1531.7900 1531.8296 1531.8554 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4627 1.4629 1.4629 IR Inten -- 53.4180 53.4244 53.4294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 2 1 -0.01 0.04 0.28 0.00 0.32 -0.14 0.01 -0.21 0.04 3 1 0.14 0.06 -0.31 0.27 0.09 0.06 -0.20 -0.07 0.04 4 1 0.29 -0.27 -0.04 -0.21 -0.07 -0.11 0.08 0.11 0.09 5 6 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 6 1 0.18 0.17 0.18 0.13 0.14 0.13 0.29 -0.13 0.03 7 1 0.18 0.17 -0.18 0.13 0.14 -0.13 -0.28 0.14 0.03 8 1 0.00 -0.23 0.00 -0.01 -0.16 0.00 0.00 0.00 0.41 9 6 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 10 1 0.09 0.03 0.00 -0.24 -0.09 0.00 0.00 0.00 0.42 11 1 -0.03 -0.08 0.07 0.12 0.27 -0.21 0.22 -0.22 0.03 12 1 -0.03 -0.08 -0.07 0.13 0.27 0.21 -0.22 0.23 0.03 13 6 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 14 1 0.14 0.06 0.31 0.26 0.09 -0.06 0.21 0.07 0.04 15 1 -0.01 0.04 -0.28 0.00 0.32 0.14 -0.01 0.22 0.04 16 1 0.29 -0.27 0.04 -0.21 -0.07 0.11 -0.08 -0.11 0.10 17 7 -0.05 0.02 0.00 -0.02 -0.05 0.00 0.00 0.00 -0.05 34 35 36 A A A Frequencies -- 3087.2824 3087.2881 3087.3446 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7858 5.7859 5.7861 IR Inten -- 1.0638 1.0645 1.0647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.01 -0.02 -0.03 0.01 0.01 0.02 2 1 -0.14 0.00 0.00 0.41 -0.01 -0.01 -0.25 0.00 0.01 3 1 0.05 -0.14 0.00 -0.14 0.38 -0.01 0.09 -0.23 0.01 4 1 0.05 0.07 -0.12 -0.14 -0.20 0.32 0.09 0.13 -0.21 5 6 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 6 1 0.08 0.10 -0.19 0.01 0.01 -0.01 -0.15 -0.20 0.37 7 1 0.08 0.10 0.19 0.00 0.00 0.00 -0.15 -0.20 -0.37 8 1 -0.21 -0.01 0.00 -0.01 0.00 0.00 0.45 0.01 0.00 9 6 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.15 0.47 0.00 -0.01 0.02 0.00 -0.02 0.07 0.00 11 1 -0.15 -0.24 -0.41 -0.01 -0.01 -0.02 -0.02 -0.03 -0.05 12 1 -0.15 -0.24 0.41 0.00 0.00 0.01 -0.02 -0.03 0.05 13 6 0.00 0.00 -0.01 0.01 0.02 -0.03 0.01 0.01 -0.02 14 1 0.04 -0.12 0.00 0.14 -0.39 -0.01 0.09 -0.23 -0.01 15 1 -0.11 0.00 0.00 -0.41 0.01 -0.01 -0.26 0.00 -0.01 16 1 0.04 0.06 0.10 0.14 0.20 0.33 0.09 0.13 0.21 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3095.8552 3188.5074 3188.5217 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8305 6.6416 6.6417 IR Inten -- 0.0000 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.02 -0.05 0.02 -0.04 -0.02 0.03 2 1 0.29 0.00 -0.01 -0.16 0.00 0.01 0.39 -0.01 -0.01 3 1 -0.10 0.27 -0.01 -0.16 0.42 -0.01 -0.01 0.01 0.00 4 1 -0.10 -0.14 0.23 0.11 0.14 -0.23 0.14 0.20 -0.32 5 6 -0.01 0.02 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 6 1 -0.10 -0.13 0.24 -0.14 -0.19 0.33 0.01 0.01 -0.01 7 1 -0.10 -0.13 -0.24 0.14 0.19 0.34 0.00 -0.01 -0.01 8 1 0.29 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 10 1 -0.09 0.27 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.09 -0.14 -0.24 -0.04 -0.06 -0.11 0.13 0.20 0.34 12 1 -0.09 -0.14 0.24 0.04 0.06 -0.10 -0.13 -0.21 0.35 13 6 -0.01 -0.01 0.02 -0.02 0.05 0.02 0.04 0.02 0.03 14 1 -0.10 0.27 0.01 0.15 -0.42 -0.01 0.01 -0.01 0.00 15 1 0.29 0.00 0.01 0.16 0.00 0.01 -0.39 0.01 -0.01 16 1 -0.10 -0.14 -0.23 -0.11 -0.14 -0.23 -0.14 -0.20 -0.32 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3188.5846 3189.4240 3189.4686 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6419 6.6535 6.6536 IR Inten -- 0.0000 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.04 0.03 0.00 0.02 0.03 -0.03 2 1 -0.25 0.00 0.01 0.36 0.00 -0.01 -0.21 0.01 0.00 3 1 -0.08 0.24 -0.01 0.11 -0.31 0.01 0.07 -0.18 0.00 4 1 0.01 0.00 -0.01 0.00 0.02 -0.02 -0.14 -0.20 0.33 5 6 -0.05 -0.02 0.00 0.00 0.00 -0.05 -0.05 -0.02 0.00 6 1 0.08 0.11 -0.21 -0.13 -0.17 0.30 0.07 0.09 -0.18 7 1 0.08 0.11 0.20 0.13 0.17 0.30 0.06 0.09 0.17 8 1 0.49 0.01 0.00 0.01 0.00 -0.01 0.42 0.01 0.00 9 6 0.00 0.06 0.00 0.00 0.00 0.05 0.00 -0.05 0.00 10 1 0.16 -0.48 0.00 0.00 0.01 0.01 -0.12 0.37 0.00 11 1 -0.08 -0.11 -0.21 -0.10 -0.17 -0.28 0.06 0.09 0.17 12 1 -0.08 -0.11 0.21 0.11 0.17 -0.28 0.06 0.08 -0.16 13 6 0.03 -0.02 0.00 0.04 -0.02 0.00 0.02 0.03 0.03 14 1 -0.09 0.24 0.01 -0.11 0.31 0.01 0.08 -0.19 0.00 15 1 -0.24 0.00 -0.01 -0.37 0.00 -0.01 -0.20 0.01 0.00 16 1 0.01 0.01 0.02 -0.01 -0.02 -0.03 -0.14 -0.20 -0.33 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3194.4702 3194.4926 3194.5175 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6664 6.6665 6.6666 IR Inten -- 0.7924 0.7934 0.7929 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.02 0.02 0.02 -0.02 -0.05 0.00 0.02 2 1 -0.18 0.00 0.01 -0.14 0.01 0.00 0.44 -0.01 -0.01 3 1 -0.16 0.43 -0.01 0.05 -0.11 0.00 0.04 -0.12 0.01 4 1 0.10 0.13 -0.22 -0.10 -0.14 0.23 0.10 0.15 -0.24 5 6 -0.01 0.00 0.00 0.00 0.00 -0.06 -0.05 -0.02 0.00 6 1 0.02 0.02 -0.04 -0.15 -0.20 0.36 0.08 0.11 -0.21 7 1 0.01 0.01 0.02 0.15 0.20 0.36 0.08 0.11 0.21 8 1 0.04 0.00 0.00 0.00 0.00 -0.01 0.49 0.01 0.00 9 6 0.00 -0.06 0.00 0.00 0.00 -0.06 0.00 -0.01 0.00 10 1 -0.15 0.47 0.00 0.00 0.02 -0.01 -0.03 0.10 0.00 11 1 0.07 0.10 0.19 0.14 0.21 0.35 0.02 0.03 0.06 12 1 0.08 0.12 -0.21 -0.13 -0.20 0.34 0.02 0.03 -0.06 13 6 0.02 -0.05 -0.02 -0.02 -0.02 -0.02 -0.05 0.00 -0.02 14 1 -0.16 0.43 0.01 -0.06 0.14 0.00 0.04 -0.12 -0.01 15 1 -0.19 0.00 -0.01 0.13 -0.01 0.00 0.44 -0.01 0.01 16 1 0.09 0.12 0.20 0.10 0.15 0.24 0.10 0.15 0.24 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 -- 390.84899 390.85239 390.85534 X -0.05429 0.00494 0.99851 Y 0.99821 0.02525 0.05415 Z -0.02494 0.99967 -0.00630 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22160 0.22160 0.22160 Rotational constants (GHZ): 4.61749 4.61745 4.61741 Zero-point vibrational energy 430850.6 (Joules/Mol) 102.97576 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 264.39 414.93 415.66 416.00 519.31 (Kelvin) 519.54 655.52 655.95 656.18 1058.83 1352.34 1352.37 1352.52 1549.33 1549.35 1549.38 1703.02 1703.11 1878.45 1878.48 1878.53 2093.08 2093.20 2093.53 2139.12 2139.31 2139.41 2160.75 2160.85 2175.32 2203.90 2203.96 2204.00 4441.91 4441.91 4441.99 4454.24 4587.55 4587.57 4587.66 4588.86 4588.93 4596.12 4596.16 4596.19 Zero-point correction= 0.164102 (Hartree/Particle) Thermal correction to Energy= 0.170749 Thermal correction to Enthalpy= 0.171693 Thermal correction to Gibbs Free Energy= 0.135173 Sum of electronic and zero-point Energies= -214.017171 Sum of electronic and thermal Energies= -214.010524 Sum of electronic and thermal Enthalpies= -214.009580 Sum of electronic and thermal Free Energies= -214.046100 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.147 24.851 76.864 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.369 18.889 12.446 Vibration 1 0.631 1.862 2.290 Vibration 2 0.685 1.695 1.483 Vibration 3 0.685 1.694 1.480 Vibration 4 0.686 1.694 1.479 Vibration 5 0.735 1.553 1.118 Vibration 6 0.735 1.552 1.117 Vibration 7 0.814 1.348 0.779 Vibration 8 0.814 1.348 0.778 Vibration 9 0.814 1.347 0.778 Q Log10(Q) Ln(Q) Total Bot 0.668216D-62 -62.175083 -143.163420 Total V=0 0.202574D+14 13.306583 30.639540 Vib (Bot) 0.304716D-74 -74.516105 -171.579671 Vib (Bot) 1 0.109159D+01 0.038058 0.087633 Vib (Bot) 2 0.663679D+00 -0.178042 -0.409957 Vib (Bot) 3 0.662339D+00 -0.178919 -0.411977 Vib (Bot) 4 0.661702D+00 -0.179338 -0.412941 Vib (Bot) 5 0.507496D+00 -0.294568 -0.678267 Vib (Bot) 6 0.507214D+00 -0.294809 -0.678822 Vib (Bot) 7 0.374676D+00 -0.426344 -0.981694 Vib (Bot) 8 0.374333D+00 -0.426742 -0.982610 Vib (Bot) 9 0.374156D+00 -0.426947 -0.983082 Vib (V=0) 0.923765D+01 0.965562 2.223288 Vib (V=0) 1 0.170065D+01 0.230615 0.531011 Vib (V=0) 2 0.133094D+01 0.124160 0.285889 Vib (V=0) 3 0.132988D+01 0.123811 0.285085 Vib (V=0) 4 0.132937D+01 0.123645 0.284703 Vib (V=0) 5 0.121243D+01 0.083656 0.192624 Vib (V=0) 6 0.121223D+01 0.083584 0.192459 Vib (V=0) 7 0.112481D+01 0.051077 0.117610 Vib (V=0) 8 0.112460D+01 0.050998 0.117427 Vib (V=0) 9 0.112449D+01 0.050957 0.117333 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874712D+05 4.941865 11.379065 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000235 0.000000656 0.000000277 2 1 0.000000149 -0.000000058 -0.000000036 3 1 0.000000093 -0.000000246 0.000000011 4 1 0.000000023 -0.000000090 0.000000018 5 6 0.000000085 -0.000000127 -0.000000160 6 1 -0.000000096 0.000000032 0.000000127 7 1 -0.000000118 -0.000000105 -0.000000190 8 1 0.000000155 0.000000088 0.000000070 9 6 0.000000325 -0.000000596 0.000000242 10 1 -0.000000272 0.000000506 -0.000000038 11 1 -0.000000164 -0.000000044 -0.000000110 12 1 -0.000000083 0.000000072 -0.000000072 13 6 0.000000073 0.000000140 -0.000000056 14 1 0.000000013 -0.000000077 -0.000000025 15 1 0.000000038 0.000000003 0.000000005 16 1 -0.000000060 -0.000000008 -0.000000035 17 7 0.000000076 -0.000000146 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000656 RMS 0.000000189 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 0.00338 0.00338 0.01071 Eigenvalues --- 0.01073 0.01712 0.01714 0.01716 0.05295 Eigenvalues --- 0.06375 0.06376 0.06377 0.06861 0.06862 Eigenvalues --- 0.06864 0.07902 0.07902 0.10818 0.10819 Eigenvalues --- 0.10819 0.11208 0.11208 0.11209 0.13244 Eigenvalues --- 0.13245 0.19573 0.19575 0.19577 0.23927 Eigenvalues --- 0.42141 0.42141 0.42144 0.61864 0.67066 Eigenvalues --- 0.67068 0.67070 0.77901 0.77903 0.77905 Eigenvalues --- 0.90606 0.90611 0.90613 0.94099 0.94099 Angle between quadratic step and forces= 83.33 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.95079 0.00000 0.00000 0.00000 0.00000 0.95079 Y1 1.74704 0.00000 0.00000 0.00000 0.00000 1.74704 Z1 2.32916 0.00000 0.00000 0.00000 0.00000 2.32916 X2 3.01079 0.00000 0.00000 0.00000 0.00000 3.01079 Y2 1.73660 0.00000 0.00000 0.00001 0.00001 1.73660 Z2 2.31118 0.00000 0.00000 0.00000 0.00000 2.31118 X3 0.25428 0.00000 0.00000 -0.00001 -0.00001 0.25428 Y3 3.68576 0.00000 0.00000 0.00000 0.00000 3.68576 Z3 2.31124 0.00000 0.00000 0.00001 0.00001 2.31125 X4 0.25419 0.00000 0.00000 0.00001 0.00001 0.25420 Y4 0.76186 0.00000 0.00000 -0.00001 -0.00001 0.76185 Z4 3.99896 0.00000 0.00000 0.00000 0.00000 3.99896 X5 0.95079 0.00000 0.00000 0.00000 0.00000 0.95079 Y5 -2.28658 0.00000 0.00000 0.00000 0.00000 -2.28658 Z5 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 X6 0.25421 0.00000 0.00000 -0.00001 -0.00001 0.25420 Y6 -3.24045 0.00000 0.00000 0.00000 0.00000 -3.24046 Z6 1.68753 0.00000 0.00000 -0.00001 -0.00001 1.68752 X7 0.25423 0.00000 0.00000 0.00001 0.00001 0.25424 Y7 -3.24000 0.00000 0.00000 0.00000 0.00000 -3.24000 Z7 -1.68849 0.00000 0.00000 -0.00001 -0.00001 -1.68850 X8 3.01079 0.00000 0.00000 0.00000 0.00000 3.01079 Y8 -2.26580 0.00000 0.00000 0.00000 0.00000 -2.26580 Z8 -0.00034 0.00000 0.00000 0.00001 0.00001 -0.00033 X9 -2.85236 0.00000 0.00000 0.00000 0.00000 -2.85236 Y9 0.40274 0.00000 0.00000 0.00000 0.00000 0.40274 Z9 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 X10 -3.51927 0.00000 0.00000 0.00000 0.00000 -3.51927 Y10 2.35191 0.00000 0.00000 0.00000 0.00000 2.35191 Z10 0.00024 0.00000 0.00000 -0.00001 -0.00001 0.00023 X11 -3.51937 0.00000 0.00000 0.00000 0.00000 -3.51937 Y11 -0.57156 0.00000 0.00000 -0.00001 -0.00001 -0.57157 Z11 -1.68819 0.00000 0.00000 0.00001 0.00001 -1.68819 X12 -3.51940 0.00000 0.00000 0.00000 0.00000 -3.51940 Y12 -0.57204 0.00000 0.00000 0.00001 0.00001 -0.57203 Z12 1.68785 0.00000 0.00000 0.00001 0.00001 1.68786 X13 0.95084 0.00000 0.00000 0.00000 0.00000 0.95084 Y13 1.74767 0.00000 0.00000 0.00000 0.00000 1.74767 Z13 -2.32878 0.00000 0.00000 0.00000 0.00000 -2.32878 X14 0.25432 0.00000 0.00000 0.00001 0.00001 0.25432 Y14 3.68638 0.00000 0.00000 0.00000 0.00000 3.68639 Z14 -2.31036 0.00000 0.00000 0.00000 0.00000 -2.31036 X15 3.01084 0.00000 0.00000 0.00000 0.00000 3.01084 Y15 1.73723 0.00000 0.00000 -0.00001 -0.00001 1.73723 Z15 -2.31075 0.00000 0.00000 0.00000 0.00000 -2.31076 X16 0.25428 0.00000 0.00000 -0.00001 -0.00001 0.25427 Y16 0.76293 0.00000 0.00000 0.00000 0.00000 0.76294 Z16 -3.99886 0.00000 0.00000 0.00000 0.00000 -3.99886 X17 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 Y17 0.40269 0.00000 0.00000 0.00000 0.00000 0.40269 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.611721D-12 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)|KL11 11|15-Dec-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine scf=conver=9 nosymm||NMe4+ FREQ||1,1|C,0.503137,0.924493 ,1.232539|H,1.593243,0.918967,1.223024|H,0.134561,1.950421,1.223058|H, 0.13451,0.403158,2.116159|C,0.503134,-1.210008,-0.000187|H,0.134522,-1 .714774,0.893|H,0.134532,-1.714535,-0.893513|H,1.593243,-1.199008,-0.0 0018|C,-1.509402,0.213123,-0.000015|H,-1.862316,1.244575,0.000126|H,-1 .86237,-0.302458,-0.893354|H,-1.862388,-0.302708,0.893173|C,0.503161,0 .924827,-1.232337|H,0.134579,1.95075,-1.222589|H,1.593267,0.919304,-1. 222798|H,0.134558,0.403726,-2.116105|N,0.00003,0.213096,0.||Version=EM 64W-G09RevD.01|HF=-214.1812732|RMSD=7.511e-010|RMSF=1.889e-007|ZeroPoi nt=0.1641023|Thermal=0.1707491|Dipole=-0.0000106,0.0000083,-0.0000003| DipoleDeriv=0.1107554,0.056615,0.0980814,0.056637,0.1507649,0.1387102, 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Job cpu time: 0 days 0 hours 6 minutes 14.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 15 14:39:02 2014.