Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69587/Gau-29279.inp -scrdir=/home/scan-user-1/run/69587/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 29280. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64L-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3655164.cx1b/rwf ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 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=-5/1,2,3; 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=1,31=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; ------------------ N(CH3)4+ Frequency ------------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.20487 0.43633 1.23258 H 1.29501 0.43063 1.22365 H -0.16361 1.46236 1.2223 H -0.16444 -0.08464 2.11616 C 0.205 0.43624 -1.23257 H 1.29515 0.43085 -1.22336 H -0.16393 -0.08499 -2.11615 H -0.16376 1.46217 -1.22257 C -1.80755 -0.27492 -0.00008 H -2.16027 -0.79069 -0.89343 H -2.16037 -0.79056 0.8933 H -2.15951 0.7569 -0.00017 C 0.20499 -1.69872 0.00008 H -0.16381 -2.20347 0.89326 H -0.16365 -2.20351 -0.89316 H 1.29511 -1.6875 0.00017 N -0.29801 -0.27539 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 0.204867 0.436328 1.232578 2 1 0 1.295014 0.430632 1.223651 3 1 0 -0.163610 1.462357 1.222298 4 1 0 -0.164439 -0.084642 2.116157 5 6 0 0.205000 0.436244 -1.232572 6 1 0 1.295145 0.430847 -1.223355 7 1 0 -0.163932 -0.084986 -2.116154 8 1 0 -0.163761 1.462173 -1.222571 9 6 0 -1.807553 -0.274916 -0.000083 10 1 0 -2.160274 -0.790685 -0.893434 11 1 0 -2.160373 -0.790563 0.893301 12 1 0 -2.159510 0.756895 -0.000171 13 6 0 0.204987 -1.698720 0.000076 14 1 0 -0.163811 -2.203467 0.893263 15 1 0 -0.163653 -2.203506 -0.893155 16 1 0 1.295106 -1.687497 0.000171 17 7 0 -0.298010 -0.275394 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090198 0.000000 3 H 1.090237 1.786629 0.000000 4 H 1.090187 1.786639 1.786670 0.000000 5 C 2.465150 2.687228 2.686106 3.409075 0.000000 6 H 2.687070 2.447006 3.028729 3.680823 1.090197 7 H 3.409074 3.680854 3.679610 4.232311 1.090187 8 H 2.686262 3.029208 2.444869 3.679639 1.090236 9 C 2.464783 3.408995 2.686053 2.685982 2.464781 10 H 3.408721 4.232337 3.679563 3.679605 2.686055 11 H 2.686025 3.679694 3.028358 2.444883 3.408721 12 H 2.685649 3.679392 2.444529 3.027761 2.685617 13 C 2.465257 2.686901 3.409120 2.686917 2.465257 14 H 2.686927 3.029159 3.680561 2.446403 3.409292 15 H 3.409292 3.680660 4.232457 3.680427 2.686892 16 H 2.686649 2.446094 3.680085 3.029325 2.686682 17 N 1.509530 2.129206 2.128815 2.128931 1.509530 6 7 8 9 10 6 H 0.000000 7 H 1.786639 0.000000 8 H 1.786628 1.786671 0.000000 9 C 3.408993 2.686135 2.685890 0.000000 10 H 3.679797 2.445084 3.028162 1.090186 0.000000 11 H 4.232337 3.679733 3.679428 1.090187 1.786735 12 H 3.679284 3.027950 2.444318 1.090187 1.786875 13 C 2.687059 2.686758 3.409118 2.465266 2.686512 14 H 3.680793 3.680292 4.232454 2.686869 3.028878 15 H 3.029346 2.446192 3.680451 2.686902 2.445927 16 H 2.446303 3.029136 3.680192 3.409088 3.680007 17 N 2.129206 2.128929 2.128812 1.509543 2.128797 11 12 13 14 15 11 H 0.000000 12 H 1.786874 0.000000 13 C 2.686546 3.408943 0.000000 14 H 2.445927 3.680324 1.090213 0.000000 15 H 3.028981 3.680331 1.090214 1.786418 0.000000 16 H 3.680015 4.231953 1.090177 1.786694 1.786694 17 N 2.128798 2.128568 1.509590 2.129177 2.129177 16 17 16 H 0.000000 17 N 2.128862 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): 4.6175833 4.6170530 4.6161224 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0789699585 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Symmetry not used in FoFCou. 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=43613902. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181272618 A.U. after 12 cycles Convg = 0.2387D-08 -V/T = 2.0102 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 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=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=42965674. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 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= 7.43D-01 1.89D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.64D-03 9.77D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.99D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.24D-09 6.43D-06. 11 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.43D-13 1.33D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 2.33D-16 2.91D-09. Inverted reduced A of dimension 269 with in-core refinement. Isotropic polarizability for W= 0.000000 47.62 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. ********************************************************************** Alpha occ. eigenvalues -- -14.64877 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19637 -0.92554 -0.92553 -0.92550 -0.80743 Alpha occ. eigenvalues -- -0.69895 -0.69891 -0.69887 -0.62247 -0.62246 Alpha occ. eigenvalues -- -0.58037 -0.58035 -0.58034 -0.57935 -0.57932 Alpha occ. eigenvalues -- -0.57929 Alpha virt. eigenvalues -- -0.13305 -0.06866 -0.06669 -0.06664 -0.06661 Alpha virt. eigenvalues -- -0.02634 -0.02633 -0.02630 -0.01164 -0.01158 Alpha virt. eigenvalues -- -0.00431 -0.00430 -0.00429 0.03883 0.03887 Alpha virt. eigenvalues -- 0.03888 0.29162 0.29166 0.29168 0.29677 Alpha virt. eigenvalues -- 0.29680 0.37126 0.44834 0.44839 0.44842 Alpha virt. eigenvalues -- 0.54822 0.54826 0.54831 0.62471 0.62473 Alpha virt. eigenvalues -- 0.62485 0.67846 0.67853 0.67856 0.67959 Alpha virt. eigenvalues -- 0.72998 0.73115 0.73117 0.73117 0.73825 Alpha virt. eigenvalues -- 0.73828 0.77911 0.77913 0.77919 1.03588 Alpha virt. eigenvalues -- 1.03590 1.27471 1.27489 1.27518 1.30284 Alpha virt. eigenvalues -- 1.30286 1.30287 1.58817 1.61870 1.61873 Alpha virt. eigenvalues -- 1.61875 1.63905 1.63916 1.69263 1.69278 Alpha virt. eigenvalues -- 1.69290 1.82211 1.82222 1.82225 1.83655 Alpha virt. eigenvalues -- 1.86833 1.86844 1.86854 1.90599 1.91302 Alpha virt. eigenvalues -- 1.91303 1.91316 1.92341 1.92353 2.10491 Alpha virt. eigenvalues -- 2.10501 2.10506 2.21813 2.21831 2.21832 Alpha virt. eigenvalues -- 2.40722 2.40724 2.44131 2.44135 2.44141 Alpha virt. eigenvalues -- 2.47210 2.47802 2.47831 2.47834 2.66392 Alpha virt. eigenvalues -- 2.66397 2.66404 2.71249 2.71260 2.75251 Alpha virt. eigenvalues -- 2.75251 2.75270 2.95976 3.03752 3.03752 Alpha virt. eigenvalues -- 3.03768 3.20512 3.20513 3.20518 3.23313 Alpha virt. eigenvalues -- 3.23324 3.23325 3.32427 3.32435 3.96306 Alpha virt. eigenvalues -- 4.31122 4.33162 4.33171 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928690 0.390110 0.390110 0.390117 -0.045906 -0.002980 2 H 0.390110 0.499860 -0.023034 -0.023034 -0.002981 0.003149 3 H 0.390110 -0.023034 0.499964 -0.023034 -0.002993 -0.000389 4 H 0.390117 -0.023034 -0.023034 0.499912 0.003861 0.000010 5 C -0.045906 -0.002981 -0.002993 0.003861 4.928689 0.390110 6 H -0.002980 0.003149 -0.000389 0.000010 0.390110 0.499860 7 H 0.003861 0.000010 0.000011 -0.000192 0.390117 -0.023034 8 H -0.002994 -0.000388 0.003161 0.000011 0.390110 -0.023034 9 C -0.045936 0.003861 -0.002998 -0.002994 -0.045936 0.003861 10 H 0.003864 -0.000192 0.000011 0.000011 -0.002990 0.000010 11 H -0.002992 0.000010 -0.000389 0.003161 0.003864 -0.000192 12 H -0.002993 0.000010 0.003163 -0.000390 -0.002995 0.000011 13 C -0.045875 -0.002986 0.003861 -0.002984 -0.045875 -0.002985 14 H -0.002986 -0.000389 0.000011 0.003152 0.003858 0.000010 15 H 0.003858 0.000011 -0.000192 0.000010 -0.002988 -0.000388 16 H -0.002986 0.003155 0.000010 -0.000389 -0.002984 0.003154 17 N 0.240665 -0.028827 -0.028853 -0.028846 0.240665 -0.028828 7 8 9 10 11 12 1 C 0.003861 -0.002994 -0.045936 0.003864 -0.002992 -0.002993 2 H 0.000010 -0.000388 0.003861 -0.000192 0.000010 0.000010 3 H 0.000011 0.003161 -0.002998 0.000011 -0.000389 0.003163 4 H -0.000192 0.000011 -0.002994 0.000011 0.003161 -0.000390 5 C 0.390117 0.390110 -0.045936 -0.002990 0.003864 -0.002995 6 H -0.023034 -0.023034 0.003861 0.000010 -0.000192 0.000011 7 H 0.499912 -0.023034 -0.002993 0.003159 0.000011 -0.000390 8 H -0.023034 0.499965 -0.002998 -0.000390 0.000011 0.003164 9 C -0.002993 -0.002998 4.928663 0.390123 0.390122 0.390125 10 H 0.003159 -0.000390 0.390123 0.499905 -0.023030 -0.023020 11 H 0.000011 0.000011 0.390122 -0.023030 0.499905 -0.023020 12 H -0.000390 0.003164 0.390125 -0.023020 -0.023020 0.499947 13 C -0.002985 0.003861 -0.045865 -0.002986 -0.002986 0.003862 14 H 0.000010 -0.000192 -0.002988 -0.000389 0.003154 0.000010 15 H 0.003153 0.000011 -0.002988 0.003154 -0.000389 0.000010 16 H -0.000389 0.000010 0.003860 0.000010 0.000010 -0.000193 17 N -0.028846 -0.028853 0.240595 -0.028862 -0.028861 -0.028877 13 14 15 16 17 1 C -0.045875 -0.002986 0.003858 -0.002986 0.240665 2 H -0.002986 -0.000389 0.000011 0.003155 -0.028827 3 H 0.003861 0.000011 -0.000192 0.000010 -0.028853 4 H -0.002984 0.003152 0.000010 -0.000389 -0.028846 5 C -0.045875 0.003858 -0.002988 -0.002984 0.240665 6 H -0.002985 0.000010 -0.000388 0.003154 -0.028828 7 H -0.002985 0.000010 0.003153 -0.000389 -0.028846 8 H 0.003861 -0.000192 0.000011 0.000010 -0.028853 9 C -0.045865 -0.002988 -0.002988 0.003860 0.240595 10 H -0.002986 -0.000389 0.003154 0.000010 -0.028862 11 H -0.002986 0.003154 -0.000389 0.000010 -0.028861 12 H 0.003862 0.000010 0.000010 -0.000193 -0.028877 13 C 4.928721 0.390106 0.390106 0.390117 0.240665 14 H 0.390106 0.499868 -0.023052 -0.023024 -0.028829 15 H 0.390106 -0.023052 0.499868 -0.023024 -0.028829 16 H 0.390117 -0.023024 -0.023024 0.499873 -0.028854 17 N 0.240665 -0.028829 -0.028829 -0.028854 6.780519 Mulliken atomic charges: 1 1 C -0.195626 2 H 0.181655 3 H 0.181580 4 H 0.181619 5 C -0.195626 6 H 0.181656 7 H 0.181619 8 H 0.181580 9 C -0.195517 10 H 0.181611 11 H 0.181611 12 H 0.181574 13 C -0.195773 14 H 0.181670 15 H 0.181669 16 H 0.181642 17 N -0.396944 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349228 5 C 0.349228 9 C 0.349279 13 C 0.349209 17 N -0.396944 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.190867 2 H 0.049973 3 H 0.049894 4 H 0.049952 5 C 0.190867 6 H 0.049974 7 H 0.049952 8 H 0.049893 9 C 0.190932 10 H 0.049941 11 H 0.049939 12 H 0.049964 13 C 0.190806 14 H 0.049993 15 H 0.049991 16 H 0.049954 17 N -0.362890 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.340686 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.340686 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.340775 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.340744 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 N -0.362890 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 471.8532 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4318 Y= -1.3225 Z= 0.0000 Tot= 1.9491 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4144 YY= -25.4712 ZZ= -25.8381 XY= 0.3944 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1602 YY= 0.1034 ZZ= -0.2636 XY= 0.3944 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.8620 YYY= 20.4229 ZZZ= 0.0000 XYY= 8.1618 XXY= 6.9954 XXZ= 0.0003 XZZ= 8.2715 YZZ= 7.9156 YYZ= -0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.7346 YYYY= -182.3796 ZZZZ= -171.5520 XXXY= -5.9967 XXXZ= 0.0012 YYYX= -11.0533 YYYZ= -0.0003 ZZZX= -0.0023 ZZZY= 0.0017 XXYY= -64.9317 XXZZ= -62.9933 YYZZ= -59.5933 XXYZ= -0.0013 YYXZ= 0.0007 ZZXY= 2.0041 N-N= 2.130789699585D+02 E-N=-9.116183205823D+02 KE= 2.120109143168D+02 Exact polarizability: 47.616 0.001 47.624 0.000 0.000 47.618 Approx polarizability: 63.542 0.003 63.553 0.000 0.000 63.543 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 --- -13.0274 0.0009 0.0009 0.0010 6.1464 11.9065 Low frequencies --- 179.8748 278.8589 285.6936 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 -- 179.8502 278.8505 285.6889 Red. masses -- 1.0079 1.0329 1.0330 Frc consts -- 0.0192 0.0473 0.0497 IR Inten -- 0.0000 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 2 1 0.00 0.27 -0.15 0.01 0.33 -0.21 0.02 -0.25 0.11 3 1 -0.25 -0.09 0.15 -0.31 -0.12 0.21 0.25 0.07 -0.13 4 1 0.25 -0.17 0.00 0.35 -0.25 0.00 -0.19 0.14 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 6 1 0.00 -0.27 -0.15 0.01 0.33 0.21 -0.02 0.25 0.11 7 1 -0.25 0.17 0.00 0.35 -0.25 0.00 0.19 -0.14 0.00 8 1 0.25 0.09 0.15 -0.31 -0.12 -0.21 -0.25 -0.07 -0.13 9 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.03 10 1 0.00 -0.23 0.13 -0.01 0.04 0.00 -0.02 -0.19 0.14 11 1 0.00 0.23 0.13 -0.01 0.04 0.00 0.02 0.19 0.14 12 1 0.00 0.00 -0.27 0.02 0.04 0.00 0.00 0.00 -0.18 13 6 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 -0.02 14 1 -0.23 -0.08 -0.14 -0.04 0.00 0.00 -0.30 -0.12 -0.21 15 1 0.23 0.08 -0.14 -0.04 0.00 0.00 0.30 0.12 -0.21 16 1 0.00 0.00 0.28 -0.03 -0.04 0.00 0.00 0.00 0.35 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 -- 293.0866 358.2028 359.6776 Red. masses -- 1.0330 2.3376 2.3404 Frc consts -- 0.0523 0.1767 0.1784 IR Inten -- 0.0002 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 -0.08 -0.12 0.10 0.14 -0.10 0.00 2 1 0.01 0.07 -0.05 -0.08 -0.12 0.21 0.14 -0.21 -0.13 3 1 -0.03 0.01 -0.01 -0.08 -0.12 0.22 0.25 -0.06 0.13 4 1 0.06 0.01 0.00 -0.17 -0.25 -0.01 0.20 -0.14 0.00 5 6 -0.01 -0.02 -0.02 -0.08 -0.12 -0.10 -0.14 0.10 0.00 6 1 -0.01 -0.07 -0.05 -0.08 -0.12 -0.21 -0.14 0.21 -0.13 7 1 -0.06 -0.01 0.00 -0.17 -0.25 0.01 -0.20 0.14 0.00 8 1 0.03 -0.01 -0.01 -0.08 -0.12 -0.22 -0.25 0.06 0.13 9 6 0.00 0.00 0.01 0.00 0.17 0.00 0.00 0.00 -0.17 10 1 0.00 0.40 -0.22 -0.09 0.24 0.00 0.15 0.00 -0.23 11 1 0.00 -0.40 -0.22 -0.09 0.24 0.00 -0.15 0.00 -0.23 12 1 0.00 0.00 0.48 0.17 0.23 0.00 0.00 0.00 -0.24 13 6 0.00 0.00 0.02 0.16 0.06 0.00 0.00 0.00 0.17 14 1 -0.27 -0.08 -0.14 0.26 0.00 0.00 -0.05 0.15 0.24 15 1 0.27 0.08 -0.14 0.26 0.00 0.00 0.05 -0.15 0.24 16 1 0.00 0.00 0.36 0.16 0.25 0.00 0.00 0.00 0.25 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 -- 452.6553 454.0237 454.8031 Red. masses -- 2.3567 2.3601 2.3625 Frc consts -- 0.2845 0.2866 0.2879 IR Inten -- 0.2489 0.2453 0.2431 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.07 0.08 -0.06 0.02 0.13 -0.09 -0.13 -0.09 2 1 0.09 -0.23 -0.02 -0.06 0.10 0.35 -0.09 -0.12 0.02 3 1 0.22 -0.02 0.31 -0.15 -0.01 0.15 -0.09 -0.13 0.02 4 1 0.10 -0.21 0.01 -0.21 -0.08 0.01 -0.16 -0.23 -0.18 5 6 0.09 -0.07 -0.08 -0.06 0.02 -0.13 0.09 0.13 -0.09 6 1 0.08 -0.23 0.02 -0.06 0.10 -0.35 0.09 0.12 0.02 7 1 0.10 -0.21 0.00 -0.22 -0.09 -0.01 0.16 0.23 -0.18 8 1 0.22 -0.02 -0.31 -0.16 -0.01 -0.15 0.09 0.13 0.02 9 6 -0.08 -0.12 0.00 0.18 -0.05 0.00 0.00 0.00 0.13 10 1 0.05 -0.22 0.00 0.23 -0.09 0.01 -0.24 0.00 0.23 11 1 0.05 -0.22 0.00 0.22 -0.09 -0.01 0.24 0.00 0.23 12 1 -0.33 -0.21 0.00 0.06 -0.10 0.00 0.00 0.00 0.25 13 6 -0.06 0.19 0.00 -0.13 -0.03 0.00 0.00 0.00 0.13 14 1 -0.04 0.17 0.00 -0.27 0.07 -0.01 -0.08 0.23 0.23 15 1 -0.04 0.17 0.00 -0.27 0.07 0.01 0.08 -0.23 0.23 16 1 -0.06 0.20 0.00 -0.12 -0.33 0.00 0.00 0.00 0.24 17 7 -0.06 0.14 0.00 0.14 0.06 0.00 0.00 0.00 -0.15 10 11 12 A A A Frequencies -- 735.5067 938.6690 938.9882 Red. masses -- 3.9966 2.6869 2.6777 Frc consts -- 1.2738 1.3948 1.3910 IR Inten -- 0.0000 21.6859 21.7736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.12 -0.21 0.05 -0.04 -0.01 0.03 0.03 0.14 2 1 -0.09 -0.11 -0.20 0.06 0.23 0.28 0.02 0.05 -0.09 3 1 -0.08 -0.12 -0.20 -0.20 -0.13 -0.27 0.01 0.02 -0.14 4 1 -0.08 -0.11 -0.21 -0.11 0.05 -0.02 0.16 0.24 0.32 5 6 -0.09 -0.12 0.21 0.05 -0.04 0.01 0.03 0.03 -0.14 6 1 -0.09 -0.11 0.20 0.06 0.23 -0.28 0.02 0.05 0.09 7 1 -0.08 -0.11 0.21 -0.11 0.05 0.02 0.16 0.24 -0.32 8 1 -0.08 -0.12 0.20 -0.20 -0.13 0.27 0.01 0.02 0.14 9 6 0.26 0.00 0.00 -0.21 -0.03 0.00 0.12 -0.05 0.00 10 1 0.25 0.00 0.01 -0.24 0.05 -0.03 -0.09 0.10 0.00 11 1 0.25 0.00 -0.01 -0.24 0.05 0.03 -0.09 0.10 0.00 12 1 0.25 -0.01 0.00 0.08 0.06 0.00 0.43 0.05 0.00 13 6 -0.09 0.25 0.00 -0.02 0.19 0.00 -0.10 0.13 0.00 14 1 -0.08 0.23 -0.01 -0.14 0.22 -0.03 0.11 -0.02 0.00 15 1 -0.08 0.23 0.01 -0.14 0.22 0.03 0.11 -0.02 0.00 16 1 -0.09 0.23 0.00 -0.02 -0.16 0.00 -0.10 0.41 0.00 17 7 0.00 0.00 0.00 0.20 -0.12 0.00 -0.12 -0.20 0.00 13 14 15 A A A Frequencies -- 939.5809 1074.9139 1075.3912 Red. masses -- 2.6865 1.1934 1.1938 Frc consts -- 1.3973 0.8124 0.8134 IR Inten -- 21.8842 0.0058 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.12 0.14 -0.04 0.03 0.00 -0.01 0.06 -0.03 2 1 0.08 0.07 0.23 -0.04 -0.16 -0.17 -0.01 -0.17 0.04 3 1 0.03 0.10 0.23 0.14 0.09 0.17 0.10 0.11 0.36 4 1 -0.07 -0.09 -0.05 0.09 -0.06 0.01 -0.05 -0.26 -0.24 5 6 -0.08 -0.12 0.14 -0.04 0.03 0.00 0.01 -0.06 -0.03 6 1 -0.08 -0.07 0.23 -0.04 -0.16 0.17 0.01 0.17 0.04 7 1 0.07 0.09 -0.05 0.09 -0.06 -0.01 0.05 0.25 -0.24 8 1 -0.03 -0.10 0.23 0.14 0.09 -0.17 -0.10 -0.11 0.36 9 6 0.00 0.00 -0.06 0.00 -0.08 0.00 0.00 0.00 -0.01 10 1 -0.35 -0.02 0.09 -0.22 0.16 -0.05 -0.05 0.00 0.01 11 1 0.35 0.02 0.08 -0.22 0.16 0.05 0.05 0.00 0.01 12 1 0.00 0.00 0.12 0.45 0.07 0.00 0.00 0.00 0.03 13 6 0.00 0.00 -0.06 0.08 0.03 0.00 0.00 0.00 0.08 14 1 -0.10 0.35 0.09 -0.22 0.16 -0.05 0.08 -0.38 -0.10 15 1 0.10 -0.35 0.09 -0.22 0.16 0.05 -0.08 0.38 -0.10 16 1 0.00 0.00 0.12 0.08 -0.46 0.00 0.00 0.00 -0.18 17 7 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1075.8604 1181.9639 1182.6799 Red. masses -- 1.1937 1.3070 1.3066 Frc consts -- 0.8141 1.0758 1.0768 IR Inten -- 0.0008 0.0010 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.03 0.04 0.06 -0.05 0.07 -0.05 0.00 2 1 0.07 0.15 0.36 0.04 -0.03 0.22 0.07 0.23 0.23 3 1 -0.17 -0.07 0.01 -0.04 0.03 0.23 -0.19 -0.14 -0.23 4 1 -0.22 -0.11 -0.22 -0.14 -0.20 -0.28 -0.13 0.09 0.00 5 6 -0.06 -0.01 -0.03 0.04 0.06 0.05 -0.07 0.05 0.00 6 1 -0.07 -0.15 0.36 0.04 -0.03 -0.22 -0.07 -0.23 0.23 7 1 0.22 0.11 -0.22 -0.14 -0.20 0.28 0.13 -0.09 0.00 8 1 0.17 0.07 0.01 -0.04 0.03 -0.23 0.19 0.14 -0.23 9 6 0.00 0.00 0.08 0.00 -0.08 0.00 0.00 0.00 -0.08 10 1 0.39 0.05 -0.10 -0.19 0.13 -0.05 -0.32 -0.05 0.07 11 1 -0.39 -0.05 -0.10 -0.18 0.13 0.05 0.32 0.05 0.07 12 1 0.00 0.00 -0.19 0.38 0.04 0.00 0.00 0.00 0.16 13 6 0.00 0.00 -0.02 -0.08 -0.03 0.00 0.00 0.00 0.08 14 1 -0.02 0.08 0.02 0.18 -0.13 0.05 0.06 -0.31 -0.07 15 1 0.02 -0.08 0.02 0.18 -0.13 -0.05 -0.06 0.31 -0.07 16 1 0.00 0.00 0.04 -0.08 0.36 0.00 0.00 0.00 -0.15 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 -- 1305.5298 1305.9407 1306.8249 Red. masses -- 2.0707 2.0678 2.0721 Frc consts -- 2.0794 2.0778 2.0849 IR Inten -- 1.1110 1.0553 1.1118 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.05 -0.02 -0.01 -0.02 0.08 -0.07 0.08 -0.01 2 1 0.08 -0.02 0.26 -0.01 0.05 -0.20 -0.07 -0.31 -0.12 3 1 -0.20 -0.05 0.13 0.06 0.01 -0.19 0.18 0.17 0.25 4 1 -0.20 -0.12 -0.23 0.05 0.08 0.16 0.18 -0.22 -0.08 5 6 0.08 0.05 0.02 0.01 0.02 0.08 -0.07 0.08 0.01 6 1 0.08 -0.02 -0.26 0.01 -0.05 -0.20 -0.07 -0.31 0.12 7 1 -0.20 -0.12 0.23 -0.05 -0.08 0.16 0.18 -0.22 0.08 8 1 -0.20 -0.05 -0.13 -0.06 0.00 -0.20 0.18 0.17 -0.25 9 6 0.06 0.06 0.00 0.00 0.00 0.11 -0.04 0.09 0.00 10 1 0.08 -0.12 0.09 0.32 0.12 -0.09 0.17 -0.19 0.08 11 1 0.08 -0.12 -0.09 -0.32 -0.12 -0.09 0.17 -0.19 -0.08 12 1 -0.26 -0.04 0.00 0.00 0.00 -0.29 -0.29 0.00 0.00 13 6 0.09 0.05 0.00 0.00 0.00 0.11 -0.05 0.05 0.00 14 1 -0.25 0.09 -0.12 0.00 -0.34 -0.09 0.11 -0.06 0.01 15 1 -0.25 0.09 0.12 0.00 0.34 -0.09 0.11 -0.06 0.00 16 1 0.09 -0.36 0.00 0.00 0.00 -0.29 -0.05 0.06 0.00 17 7 -0.18 -0.13 0.00 0.00 0.00 -0.22 0.13 -0.18 0.00 22 23 24 A A A Frequencies -- 1451.5541 1454.0183 1454.3355 Red. masses -- 1.1457 1.1450 1.1450 Frc consts -- 1.4222 1.4263 1.4268 IR Inten -- 5.2603 5.1929 5.3444 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.02 -0.04 -0.03 -0.04 -0.06 2 1 0.01 -0.05 -0.13 0.00 0.12 0.23 -0.01 0.21 0.34 3 1 -0.07 -0.03 -0.14 0.09 0.03 0.23 0.21 0.06 0.34 4 1 -0.09 -0.08 -0.08 0.10 0.17 0.13 0.20 0.28 0.23 5 6 0.01 0.01 -0.02 -0.01 -0.02 0.04 0.03 0.04 -0.06 6 1 0.01 -0.05 0.13 0.00 0.12 -0.23 0.01 -0.21 0.34 7 1 -0.09 -0.08 0.08 0.10 0.17 -0.13 -0.20 -0.28 0.23 8 1 -0.07 -0.03 0.14 0.09 0.03 -0.23 -0.21 -0.06 0.34 9 6 -0.04 -0.01 0.00 -0.08 0.00 0.00 0.00 0.00 0.01 10 1 0.18 -0.01 -0.07 0.43 -0.09 -0.14 0.02 0.01 -0.01 11 1 0.18 -0.01 0.07 0.43 -0.09 0.14 -0.01 -0.01 -0.01 12 1 0.19 0.07 0.00 0.41 0.16 0.00 0.00 0.00 -0.03 13 6 -0.03 0.09 0.00 0.01 0.00 0.00 0.00 0.00 0.01 14 1 0.24 -0.41 -0.15 -0.04 0.03 0.00 -0.01 -0.02 -0.01 15 1 0.24 -0.41 0.15 -0.04 0.03 0.00 0.01 0.02 -0.01 16 1 -0.01 -0.50 0.00 0.01 0.02 0.00 0.00 0.00 -0.03 17 7 -0.02 0.03 0.00 -0.03 -0.02 0.00 0.00 0.00 -0.04 25 26 27 A A A Frequencies -- 1485.6839 1486.2088 1486.7888 Red. masses -- 1.0440 1.0446 1.0438 Frc consts -- 1.3578 1.3594 1.3594 IR Inten -- 0.0044 0.0306 0.0093 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.02 -0.01 0.00 -0.03 0.00 0.01 2 1 0.00 0.36 -0.21 0.01 0.05 -0.16 -0.02 0.16 0.15 3 1 0.27 0.08 0.06 -0.05 -0.03 0.18 0.27 0.10 -0.25 4 1 -0.27 -0.01 -0.10 -0.21 0.16 0.01 0.18 -0.27 -0.07 5 6 0.00 0.03 0.02 0.02 -0.01 0.00 0.03 0.00 0.01 6 1 0.00 -0.36 -0.21 0.01 0.05 0.16 0.02 -0.16 0.15 7 1 0.27 0.01 -0.10 -0.20 0.16 -0.01 -0.18 0.27 -0.07 8 1 -0.27 -0.08 0.06 -0.04 -0.03 -0.18 -0.27 -0.10 -0.25 9 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 -0.03 10 1 0.00 0.00 0.00 -0.11 -0.29 0.22 0.18 -0.22 0.04 11 1 0.00 0.00 0.00 -0.11 -0.29 -0.22 -0.18 0.22 0.04 12 1 0.00 0.00 0.01 0.19 0.09 0.00 0.00 0.00 0.42 13 6 0.00 0.00 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.01 14 1 0.26 -0.09 0.03 0.27 0.20 0.24 -0.09 0.03 -0.01 15 1 -0.26 0.09 0.03 0.27 0.20 -0.24 0.09 -0.03 -0.01 16 1 0.00 0.00 0.40 -0.02 -0.25 0.00 0.00 0.00 -0.14 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 -- 1501.2717 1501.8196 1511.1610 Red. masses -- 1.0344 1.0348 1.1775 Frc consts -- 1.3736 1.3751 1.5842 IR Inten -- 0.0149 0.0300 0.0132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.01 -0.02 0.01 -0.02 -0.03 -0.05 2 1 -0.01 -0.07 0.23 0.00 0.33 -0.07 -0.02 0.14 0.25 3 1 0.05 0.03 -0.23 0.31 0.10 -0.05 0.14 0.04 0.24 4 1 0.28 -0.19 0.00 -0.11 -0.13 -0.11 0.15 0.19 0.15 5 6 0.02 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 0.05 6 1 0.01 0.07 0.23 0.00 0.33 0.07 -0.02 0.14 -0.25 7 1 -0.28 0.19 0.00 -0.11 -0.13 0.11 0.15 0.19 -0.15 8 1 -0.05 -0.03 -0.23 0.31 0.10 0.05 0.14 0.04 -0.24 9 6 0.00 0.00 0.03 0.00 0.03 0.00 0.06 0.00 0.00 10 1 -0.17 0.19 -0.03 -0.09 -0.25 0.19 -0.26 0.08 0.08 11 1 0.16 -0.19 -0.03 -0.09 -0.25 -0.19 -0.26 0.08 -0.08 12 1 0.00 0.00 -0.36 0.19 0.08 0.00 -0.28 -0.12 0.00 13 6 0.00 0.00 -0.03 0.02 0.01 0.00 -0.02 0.06 0.00 14 1 0.24 -0.10 0.03 -0.19 -0.16 -0.18 0.13 -0.23 -0.10 15 1 -0.24 0.10 0.03 -0.19 -0.16 0.18 0.13 -0.23 0.10 16 1 0.00 0.00 0.37 0.01 0.19 0.00 -0.01 -0.27 0.00 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 -- 1530.2227 1531.2984 1532.5662 Red. masses -- 1.0587 1.0584 1.0583 Frc consts -- 1.4606 1.4623 1.4645 IR Inten -- 53.5919 53.6750 53.3880 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 -0.03 -0.29 0.00 0.31 -0.12 0.01 -0.21 0.04 3 1 -0.13 -0.05 0.30 0.26 0.09 0.04 -0.20 -0.07 0.04 4 1 -0.30 0.27 0.03 -0.19 -0.08 -0.11 0.08 0.11 0.09 5 6 0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 6 1 0.01 -0.03 0.29 0.00 0.31 0.12 -0.01 0.21 0.04 7 1 -0.30 0.27 -0.03 -0.19 -0.08 0.11 -0.08 -0.11 0.09 8 1 -0.13 -0.05 -0.30 0.26 0.09 -0.04 0.20 0.07 0.04 9 6 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 10 1 0.03 0.10 -0.08 0.13 0.28 -0.22 0.23 -0.23 0.03 11 1 0.03 0.10 0.08 0.13 0.28 0.22 -0.23 0.23 0.03 12 1 -0.10 -0.04 0.00 -0.25 -0.10 0.00 0.00 0.00 0.42 13 6 0.02 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 14 1 -0.18 -0.16 -0.18 0.14 0.15 0.14 0.28 -0.14 0.03 15 1 -0.18 -0.16 0.18 0.14 0.15 -0.14 -0.28 0.14 0.03 16 1 0.00 0.22 0.00 -0.01 -0.16 0.00 0.00 0.00 0.41 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 -- 3086.7755 3087.1363 3087.6364 Red. masses -- 1.0303 1.0303 1.0302 Frc consts -- 5.7841 5.7853 5.7868 IR Inten -- 1.0635 1.0588 1.0735 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.01 0.01 0.02 0.00 0.00 0.00 2 1 -0.41 0.01 0.01 -0.29 0.00 0.01 0.05 0.00 0.00 3 1 0.14 -0.39 0.01 0.10 -0.27 0.01 -0.02 0.06 0.00 4 1 0.14 0.20 -0.32 0.10 0.15 -0.24 -0.02 -0.03 0.04 5 6 -0.01 -0.02 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 6 1 0.41 -0.01 0.01 -0.29 0.00 -0.01 0.05 0.00 0.00 7 1 -0.14 -0.20 -0.32 0.10 0.15 0.24 -0.02 -0.03 -0.04 8 1 -0.14 0.39 0.01 0.10 -0.27 -0.01 -0.02 0.06 0.00 9 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 10 1 0.00 0.00 0.01 -0.06 -0.09 -0.16 0.14 0.22 0.38 11 1 0.00 0.00 0.01 -0.06 -0.09 0.16 0.14 0.22 -0.38 12 1 0.00 0.00 0.00 -0.06 0.19 0.00 0.14 -0.44 0.00 13 6 0.00 0.00 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 14 1 0.00 0.00 0.01 -0.12 -0.16 0.29 -0.12 -0.15 0.28 15 1 0.00 0.00 0.01 -0.12 -0.16 -0.29 -0.12 -0.15 -0.28 16 1 0.00 0.00 0.00 0.36 0.01 0.00 0.34 0.01 0.00 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 -- 3096.0090 3188.1373 3188.4341 Red. masses -- 1.0325 1.1090 1.1089 Frc consts -- 5.8311 6.6414 6.6420 IR Inten -- 0.0010 0.0003 0.0025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.03 -0.05 0.02 0.04 -0.01 -0.01 2 1 0.28 0.00 0.00 -0.31 0.00 0.01 -0.33 0.00 0.01 3 1 -0.10 0.26 0.00 -0.18 0.50 -0.01 -0.07 0.20 -0.01 4 1 -0.10 -0.14 0.22 0.08 0.10 -0.18 -0.04 -0.06 0.10 5 6 -0.01 -0.01 0.02 -0.03 0.05 0.02 0.03 -0.02 0.00 6 1 0.28 0.00 0.00 0.30 0.00 0.01 -0.28 0.00 -0.01 7 1 -0.10 -0.14 -0.22 -0.09 -0.10 -0.18 -0.01 -0.03 -0.04 8 1 -0.10 0.26 0.00 0.18 -0.50 -0.01 -0.07 0.21 0.01 9 6 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.05 0.00 10 1 -0.09 -0.14 -0.24 -0.02 -0.03 -0.05 -0.07 -0.10 -0.18 11 1 -0.09 -0.14 0.24 0.02 0.02 -0.04 -0.06 -0.08 0.15 12 1 -0.09 0.28 0.00 0.00 0.00 0.00 0.12 -0.38 0.00 13 6 -0.01 0.02 0.00 0.00 0.00 -0.03 -0.06 -0.02 0.00 14 1 -0.10 -0.14 0.25 -0.09 -0.12 0.21 0.09 0.13 -0.24 15 1 -0.10 -0.14 -0.25 0.09 0.12 0.21 0.08 0.12 0.22 16 1 0.30 0.01 0.00 0.01 0.00 0.00 0.54 0.01 0.00 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 -- 3188.4428 3189.3085 3189.7646 Red. masses -- 1.1089 1.1101 1.1099 Frc consts -- 6.6423 6.6529 6.6534 IR Inten -- 0.0007 0.0003 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.03 0.02 0.04 -0.03 0.02 -0.01 0.00 2 1 -0.42 0.01 0.01 -0.15 0.01 0.00 -0.14 0.00 0.01 3 1 0.02 -0.02 0.00 0.09 -0.24 0.00 -0.06 0.16 -0.01 4 1 -0.15 -0.22 0.36 -0.14 -0.20 0.32 0.01 0.01 -0.02 5 6 -0.05 -0.02 -0.03 0.02 0.04 0.03 -0.02 0.02 0.00 6 1 0.46 -0.01 0.01 -0.15 0.01 0.00 0.14 0.00 0.01 7 1 0.15 0.23 0.37 -0.14 -0.20 -0.32 -0.02 -0.01 -0.03 8 1 -0.01 -0.01 -0.01 0.09 -0.23 0.00 0.06 -0.16 -0.01 9 6 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 -0.07 10 1 -0.08 -0.12 -0.20 0.07 0.11 0.20 0.15 0.23 0.40 11 1 0.08 0.13 -0.22 0.08 0.11 -0.21 -0.15 -0.23 0.39 12 1 -0.01 0.03 0.00 -0.15 0.46 0.00 0.00 0.00 -0.01 13 6 0.00 0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 0.06 14 1 0.05 0.07 -0.12 0.04 0.06 -0.12 0.16 0.21 -0.38 15 1 -0.06 -0.08 -0.15 0.05 0.06 0.13 -0.16 -0.21 -0.38 16 1 -0.04 0.00 0.00 0.29 0.01 0.00 0.00 0.00 0.01 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 -- 3194.2619 3194.6344 3194.8529 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6658 6.6673 6.6681 IR Inten -- 0.7998 0.7884 0.7966 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.01 -0.03 -0.02 0.03 -0.02 -0.02 0.02 2 1 -0.33 0.00 0.01 0.32 -0.01 0.00 0.13 -0.01 0.00 3 1 -0.16 0.44 -0.01 -0.03 0.06 0.00 -0.05 0.11 0.00 4 1 0.05 0.06 -0.10 0.13 0.18 -0.30 0.09 0.13 -0.22 5 6 0.04 -0.04 -0.01 -0.03 -0.02 -0.03 0.02 0.02 0.02 6 1 -0.34 0.00 -0.01 0.32 -0.01 0.00 -0.13 0.01 0.00 7 1 0.05 0.05 0.10 0.13 0.18 0.30 -0.09 -0.13 -0.22 8 1 -0.16 0.44 0.01 -0.03 0.06 0.00 0.05 -0.12 0.00 9 6 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 0.00 0.06 10 1 0.06 0.09 0.17 0.05 0.07 0.13 -0.14 -0.21 -0.36 11 1 0.06 0.09 -0.17 0.05 0.07 -0.13 0.14 0.21 -0.36 12 1 -0.13 0.40 0.00 -0.09 0.27 0.00 0.00 0.00 0.01 13 6 0.02 0.01 0.00 -0.06 -0.02 0.00 0.00 0.00 0.06 14 1 -0.02 -0.03 0.06 0.08 0.11 -0.21 0.15 0.20 -0.36 15 1 -0.03 -0.03 -0.07 0.08 0.11 0.21 -0.15 -0.20 -0.36 16 1 -0.18 0.00 0.00 0.49 0.01 0.00 0.00 0.00 0.01 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 -- 390.84107 390.88596 390.96476 X -0.36238 0.00147 0.93203 Y 0.93203 0.00134 0.36238 Z -0.00072 1.00000 -0.00185 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22161 0.22158 0.22154 Rotational constants (GHZ): 4.61758 4.61705 4.61612 Zero-point vibrational energy 430601.9 (Joules/Mol) 102.91632 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 258.76 401.20 411.04 421.69 515.37 (Kelvin) 517.50 651.27 653.24 654.36 1058.23 1350.53 1350.99 1351.85 1546.56 1547.25 1547.92 1700.58 1701.61 1878.36 1878.96 1880.23 2088.46 2092.01 2092.46 2137.57 2138.32 2139.15 2159.99 2160.78 2174.22 2201.65 2203.19 2205.02 4441.18 4441.70 4442.41 4454.46 4587.01 4587.44 4587.45 4588.70 4589.35 4595.82 4596.36 4596.68 Zero-point correction= 0.164008 (Hartree/Particle) Thermal correction to Energy= 0.170683 Thermal correction to Enthalpy= 0.171627 Thermal correction to Gibbs Free Energy= 0.135044 Sum of electronic and zero-point Energies= -214.017265 Sum of electronic and thermal Energies= -214.010589 Sum of electronic and thermal Enthalpies= -214.009645 Sum of electronic and thermal Free Energies= -214.046229 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.105 24.906 76.997 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.594 Vibrational 105.328 18.944 12.579 Vibration 1 0.629 1.867 2.330 Vibration 2 0.679 1.713 1.541 Vibration 3 0.683 1.700 1.499 Vibration 4 0.688 1.687 1.456 Vibration 5 0.733 1.558 1.130 Vibration 6 0.734 1.555 1.123 Vibration 7 0.811 1.355 0.788 Vibration 8 0.812 1.352 0.784 Vibration 9 0.813 1.350 0.781 Q Log10(Q) Ln(Q) Total Bot 0.766319D-62 -62.115591 -143.026433 Total V=0 0.210137D+14 13.322503 30.676197 Vib (Bot) 0.349392D-74 -74.456687 -171.442857 Vib (Bot) 1 0.111682D+01 0.047985 0.110489 Vib (Bot) 2 0.689897D+00 -0.161216 -0.371212 Vib (Bot) 3 0.670940D+00 -0.173316 -0.399075 Vib (Bot) 4 0.651378D+00 -0.186167 -0.428665 Vib (Bot) 5 0.512307D+00 -0.290470 -0.668832 Vib (Bot) 6 0.509707D+00 -0.292680 -0.673920 Vib (Bot) 7 0.378030D+00 -0.422474 -0.972782 Vib (Bot) 8 0.376470D+00 -0.424270 -0.976918 Vib (Bot) 9 0.375585D+00 -0.425292 -0.979271 Vib (V=0) 0.958091D+01 0.981407 2.259773 Vib (V=0) 1 0.172364D+01 0.236447 0.544439 Vib (V=0) 2 0.135203D+01 0.130987 0.301609 Vib (V=0) 3 0.133676D+01 0.126052 0.290246 Vib (V=0) 4 0.132115D+01 0.120953 0.278505 Vib (V=0) 5 0.121586D+01 0.084884 0.195453 Vib (V=0) 6 0.121400D+01 0.084220 0.193923 Vib (V=0) 7 0.112682D+01 0.051856 0.119402 Vib (V=0) 8 0.112588D+01 0.051493 0.118567 Vib (V=0) 9 0.112535D+01 0.051288 0.118095 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874864D+05 4.941940 11.379238 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021479 -0.000030640 -0.000055308 2 1 -0.000019492 0.000006255 0.000005622 3 1 0.000006389 -0.000017109 0.000004616 4 1 0.000008951 0.000012796 -0.000012038 5 6 -0.000021371 -0.000031638 0.000055517 6 1 -0.000018577 0.000004968 -0.000006377 7 1 0.000008061 0.000013765 0.000011791 8 1 0.000007705 -0.000016488 -0.000004182 9 6 0.000054515 -0.000002626 0.000000575 10 1 -0.000000336 0.000006424 0.000017484 11 1 0.000000124 0.000005962 -0.000018925 12 1 -0.000000785 -0.000025022 0.000000179 13 6 -0.000021162 0.000072548 -0.000000100 14 1 0.000011874 0.000003277 -0.000015456 15 1 0.000011264 0.000003222 0.000016572 16 1 -0.000014933 -0.000005243 -0.000000316 17 7 0.000009250 -0.000000452 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072548 RMS 0.000021024 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 --- 0.00123 0.00316 0.00330 0.00347 0.01053 Eigenvalues --- 0.01062 0.01687 0.01699 0.01705 0.05285 Eigenvalues --- 0.06349 0.06357 0.06369 0.06825 0.06842 Eigenvalues --- 0.06861 0.07890 0.07894 0.10812 0.10815 Eigenvalues --- 0.10827 0.11199 0.11206 0.11207 0.13240 Eigenvalues --- 0.13248 0.19561 0.19574 0.19582 0.23923 Eigenvalues --- 0.42111 0.42133 0.42147 0.61863 0.67045 Eigenvalues --- 0.67085 0.67089 0.77917 0.77927 0.77929 Eigenvalues --- 0.90631 0.90644 0.90667 0.94111 0.94120 Angle between quadratic step and forces= 56.40 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000003 0.000002 0.000000 -0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.38714 -0.00002 0.00000 -0.00009 -0.00010 0.38705 Y1 0.82454 -0.00003 0.00000 -0.00009 -0.00009 0.82445 Z1 2.32923 -0.00006 0.00000 -0.00022 -0.00022 2.32902 X2 2.44722 -0.00002 0.00000 -0.00014 -0.00014 2.44708 Y2 0.81378 0.00001 0.00000 0.00019 0.00020 0.81397 Z2 2.31237 0.00001 0.00000 -0.00018 -0.00017 2.31219 X3 -0.30918 0.00001 0.00000 -0.00019 -0.00020 -0.30938 Y3 2.76345 -0.00002 0.00000 -0.00018 -0.00018 2.76328 Z3 2.30981 0.00000 0.00000 -0.00001 -0.00001 2.30979 X4 -0.31074 0.00001 0.00000 0.00016 0.00015 -0.31059 Y4 -0.15995 0.00001 0.00000 -0.00007 -0.00007 -0.16002 Z4 3.99896 -0.00001 0.00000 -0.00016 -0.00016 3.99880 X5 0.38739 -0.00002 0.00000 -0.00003 -0.00003 0.38737 Y5 0.82438 -0.00003 0.00000 -0.00013 -0.00013 0.82426 Z5 -2.32922 0.00006 0.00000 0.00022 0.00022 -2.32900 X6 2.44747 -0.00002 0.00000 -0.00008 -0.00007 2.44740 Y6 0.81418 0.00000 0.00000 -0.00040 -0.00039 0.81379 Z6 -2.31181 -0.00001 0.00000 -0.00008 -0.00008 -2.31188 X7 -0.30979 0.00001 0.00000 -0.00025 -0.00024 -0.31003 Y7 -0.16060 0.00001 0.00000 0.00023 0.00023 -0.16037 Z7 -3.99895 0.00001 0.00000 0.00016 0.00016 -3.99879 X8 -0.30946 0.00001 0.00000 0.00039 0.00039 -0.30907 Y8 2.76311 -0.00002 0.00000 -0.00003 -0.00003 2.76308 Z8 -2.31032 0.00000 0.00000 0.00028 0.00028 -2.31004 X9 -3.41578 0.00005 0.00000 0.00021 0.00021 -3.41557 Y9 -0.51952 0.00000 0.00000 -0.00004 -0.00004 -0.51955 Z9 -0.00016 0.00000 0.00000 -0.00003 -0.00004 -0.00020 X10 -4.08233 0.00000 0.00000 0.00012 0.00013 -4.08220 Y10 -1.49418 0.00001 0.00000 0.00002 0.00002 -1.49415 Z10 -1.68835 0.00002 0.00000 0.00002 0.00002 -1.68833 X11 -4.08251 0.00000 0.00000 0.00009 0.00008 -4.08243 Y11 -1.49395 0.00001 0.00000 -0.00007 -0.00007 -1.49402 Z11 1.68809 -0.00002 0.00000 -0.00016 -0.00017 1.68792 X12 -4.08088 0.00000 0.00000 0.00004 0.00004 -4.08084 Y12 1.43032 -0.00003 0.00000 -0.00015 -0.00015 1.43017 Z12 -0.00032 0.00000 0.00000 0.00001 0.00000 -0.00032 X13 0.38737 -0.00002 0.00000 -0.00009 -0.00009 0.38728 Y13 -3.21012 0.00007 0.00000 0.00027 0.00027 -3.20984 Z13 0.00014 0.00000 0.00000 0.00003 0.00003 0.00018 X14 -0.30956 0.00001 0.00000 0.00004 0.00004 -0.30952 Y14 -4.16395 0.00000 0.00000 0.00019 0.00020 -4.16375 Z14 1.68802 -0.00002 0.00000 -0.00001 -0.00001 1.68802 X15 -0.30926 0.00001 0.00000 -0.00005 -0.00004 -0.30930 Y15 -4.16402 0.00000 0.00000 0.00012 0.00012 -4.16390 Z15 -1.68782 0.00002 0.00000 0.00015 0.00015 -1.68766 X16 2.44740 -0.00001 0.00000 -0.00013 -0.00013 2.44726 Y16 -3.18891 -0.00001 0.00000 0.00008 0.00009 -3.18882 Z16 0.00032 0.00000 0.00000 -0.00002 -0.00002 0.00031 X17 -0.56316 0.00001 0.00000 0.00001 0.00001 -0.56315 Y17 -0.52042 0.00000 0.00000 0.00001 0.00001 -0.52041 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000393 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-4.555770D-08 Optimization completed. -- Stationary point found. 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BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 10 minutes 7.1 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 14:24:13 2013.