Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63964/Gau-22957.inp -scrdir=/home/scan-user-1/run/63964/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 22958. 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 19-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2729194.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 Freq ------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -2.45534 0.2254 0. H -2.80806 -0.2908 0.8931 H -2.80739 1.25718 0.00055 H -2.80807 -0.28987 -0.89363 C -0.44291 0.9369 -1.23251 H -0.81172 1.96281 -1.22234 H 0.64724 0.93155 -1.22339 H -0.81189 0.41578 -2.11614 C -0.44267 -1.19822 -0.00013 H 0.64745 -1.1869 -0.00003 H -0.81142 -1.70313 0.89299 H -0.81126 -1.70292 -0.89342 C -0.44291 0.93667 1.23264 H -0.81182 0.41535 2.11617 H 0.64724 0.93139 1.22347 H -0.81178 1.96257 1.22269 N -0.94579 0.22506 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 -2.455336 0.225404 0.000002 2 1 0 -2.808058 -0.290803 0.893099 3 1 0 -2.807385 1.257184 0.000547 4 1 0 -2.808066 -0.289865 -0.893634 5 6 0 -0.442912 0.936896 -1.232514 6 1 0 -0.811721 1.962807 -1.222343 7 1 0 0.647235 0.931554 -1.223385 8 1 0 -0.811885 0.415775 -2.116143 9 6 0 -0.442668 -1.198222 -0.000125 10 1 0 0.647450 -1.186901 -0.000030 11 1 0 -0.811418 -1.703126 0.892994 12 1 0 -0.811263 -1.702918 -0.893424 13 6 0 -0.442908 0.936673 1.232636 14 1 0 -0.811819 0.415350 2.116171 15 1 0 0.647239 0.931393 1.223465 16 1 0 -0.811776 1.962565 1.222686 17 7 0 -0.945791 0.225060 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090186 0.000000 3 H 1.090187 1.786872 0.000000 4 H 1.090186 1.786733 1.786875 0.000000 5 C 2.464785 3.408723 2.685844 2.685840 0.000000 6 H 2.685920 3.679567 2.444594 3.027866 1.090237 7 H 3.408998 4.232341 3.679462 3.679634 1.090198 8 H 2.686120 3.679605 3.028261 2.444830 1.090187 9 C 2.465267 2.686322 3.408945 2.686741 2.465261 10 H 3.409089 3.679838 4.231954 3.680189 2.686712 11 H 2.686844 2.445655 3.680188 3.029183 3.409296 12 H 2.686934 3.028683 3.680474 2.446210 2.686872 13 C 2.464783 2.686246 2.685428 3.408723 2.465150 14 H 2.686149 2.445307 3.027678 3.679845 3.409075 15 H 3.408996 3.679943 3.679143 4.232341 2.687060 16 H 2.685884 3.028438 2.444103 3.679324 2.686273 17 N 1.509545 2.128798 2.128571 2.128801 1.509531 6 7 8 9 10 6 H 0.000000 7 H 1.786627 0.000000 8 H 1.786669 1.786638 0.000000 9 C 3.409123 2.687043 2.686790 0.000000 10 H 3.680202 2.446313 3.029218 1.090177 0.000000 11 H 4.232460 3.680797 3.680305 1.090214 1.786694 12 H 3.680452 3.029279 2.446202 1.090213 1.786692 13 C 2.686242 2.687095 3.409076 2.465254 2.686617 14 H 3.679715 3.680753 4.232314 2.686744 3.029023 15 H 3.028920 2.446850 3.680745 2.687067 2.446244 16 H 2.445029 3.029020 3.679720 3.409117 3.680151 17 N 2.128816 2.129209 2.128933 1.509591 2.128861 11 12 13 14 15 11 H 0.000000 12 H 1.786418 0.000000 13 C 2.686949 3.409290 0.000000 14 H 2.446243 3.680315 1.090187 0.000000 15 H 3.029452 3.680766 1.090198 1.786638 0.000000 16 H 3.680487 4.232456 1.090237 1.786670 1.786628 17 N 2.129178 2.129178 1.509530 2.128931 2.129207 16 17 16 H 0.000000 17 N 2.128814 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): 4.6175773 4.6170461 4.6161200 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 213.0788717366 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) = -214.181272627 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 3.00D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.24D-09 6.43D-06. 7 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= 2.37D-16 3.16D-09. Inverted reduced A of dimension 265 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 -- 0.62486 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 1.27517 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 2.47832 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 4.928663 0.390123 0.390125 0.390123 -0.045935 -0.002996 2 H 0.390123 0.499905 -0.023020 -0.023030 0.003864 0.000011 3 H 0.390125 -0.023020 0.499947 -0.023020 -0.002994 0.003163 4 H 0.390123 -0.023030 -0.023020 0.499904 -0.002991 -0.000390 5 C -0.045935 0.003864 -0.002994 -0.002991 4.928689 0.390110 6 H -0.002996 0.000011 0.003163 -0.000390 0.390110 0.499964 7 H 0.003861 -0.000192 0.000010 0.000011 0.390110 -0.023035 8 H -0.002995 0.000011 -0.000390 0.003161 0.390117 -0.023034 9 C -0.045865 -0.002987 0.003862 -0.002984 -0.045874 0.003861 10 H 0.003860 0.000011 -0.000193 0.000010 -0.002984 0.000010 11 H -0.002990 0.003156 0.000011 -0.000389 0.003858 -0.000192 12 H -0.002985 -0.000389 0.000010 0.003153 -0.002988 0.000011 13 C -0.045935 -0.002989 -0.002996 0.003864 -0.045906 -0.002992 14 H -0.002991 0.003158 -0.000390 0.000011 0.003861 0.000011 15 H 0.003861 0.000010 0.000011 -0.000192 -0.002982 -0.000389 16 H -0.003000 -0.000389 0.003166 0.000011 -0.002992 0.003160 17 N 0.240596 -0.028861 -0.028877 -0.028861 0.240665 -0.028853 7 8 9 10 11 12 1 C 0.003861 -0.002995 -0.045865 0.003860 -0.002990 -0.002985 2 H -0.000192 0.000011 -0.002987 0.000011 0.003156 -0.000389 3 H 0.000010 -0.000390 0.003862 -0.000193 0.000011 0.000010 4 H 0.000011 0.003161 -0.002984 0.000010 -0.000389 0.003153 5 C 0.390110 0.390117 -0.045874 -0.002984 0.003858 -0.002988 6 H -0.023035 -0.023034 0.003861 0.000010 -0.000192 0.000011 7 H 0.499860 -0.023033 -0.002985 0.003154 0.000010 -0.000388 8 H -0.023033 0.499912 -0.002985 -0.000389 0.000010 0.003153 9 C -0.002985 -0.002985 4.928721 0.390117 0.390106 0.390106 10 H 0.003154 -0.000389 0.390117 0.499873 -0.023024 -0.023024 11 H 0.000010 0.000010 0.390106 -0.023024 0.499868 -0.023052 12 H -0.000388 0.003153 0.390106 -0.023024 -0.023052 0.499868 13 C -0.002982 0.003860 -0.045875 -0.002985 -0.002988 0.003858 14 H 0.000010 -0.000192 -0.002984 -0.000389 0.003153 0.000010 15 H 0.003150 0.000010 -0.002985 0.003154 -0.000388 0.000010 16 H -0.000389 0.000011 0.003861 0.000010 0.000011 -0.000192 17 N -0.028827 -0.028845 0.240664 -0.028854 -0.028828 -0.028829 13 14 15 16 17 1 C -0.045935 -0.002991 0.003861 -0.003000 0.240596 2 H -0.002989 0.003158 0.000010 -0.000389 -0.028861 3 H -0.002996 -0.000390 0.000011 0.003166 -0.028877 4 H 0.003864 0.000011 -0.000192 0.000011 -0.028861 5 C -0.045906 0.003861 -0.002982 -0.002992 0.240665 6 H -0.002992 0.000011 -0.000389 0.003160 -0.028853 7 H -0.002982 0.000010 0.003150 -0.000389 -0.028827 8 H 0.003860 -0.000192 0.000010 0.000011 -0.028845 9 C -0.045875 -0.002984 -0.002985 0.003861 0.240664 10 H -0.002985 -0.000389 0.003154 0.000010 -0.028854 11 H -0.002988 0.003153 -0.000388 0.000011 -0.028828 12 H 0.003858 0.000010 0.000010 -0.000192 -0.028829 13 C 4.928690 0.390118 0.390110 0.390110 0.240665 14 H 0.390118 0.499912 -0.023034 -0.023034 -0.028847 15 H 0.390110 -0.023034 0.499860 -0.023034 -0.028827 16 H 0.390110 -0.023034 -0.023034 0.499965 -0.028852 17 N 0.240665 -0.028847 -0.028827 -0.028852 6.780517 Mulliken atomic charges: 1 1 C -0.195517 2 H 0.181611 3 H 0.181574 4 H 0.181612 5 C -0.195627 6 H 0.181581 7 H 0.181656 8 H 0.181618 9 C -0.195773 10 H 0.181643 11 H 0.181669 12 H 0.181671 13 C -0.195627 14 H 0.181620 15 H 0.181656 16 H 0.181579 17 N -0.396945 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349280 5 C 0.349228 9 C 0.349209 13 C 0.349228 17 N -0.396945 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.190931 2 H 0.049940 3 H 0.049963 4 H 0.049941 5 C 0.190867 6 H 0.049896 7 H 0.049973 8 H 0.049950 9 C 0.190806 10 H 0.049955 11 H 0.049990 12 H 0.049993 13 C 0.190866 14 H 0.049954 15 H 0.049973 16 H 0.049892 17 N -0.362889 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.340775 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.340685 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.340743 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.340685 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 N -0.362889 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 588.9659 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5432 Y= 1.0813 Z= 0.0000 Tot= 4.6701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5439 YY= -25.5919 ZZ= -25.8381 XY= -1.0225 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7808 YY= -1.2673 ZZ= -1.5135 XY= -1.0225 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 68.1427 YYY= -18.2105 ZZZ= -0.0011 XYY= 24.7759 XXY= -4.8520 XXZ= 0.0001 XZZ= 25.0091 YZZ= -5.0153 YYZ= 0.0009 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -298.9654 YYYY= -180.1383 ZZZZ= -171.5519 XXXY= 15.3685 XXXZ= -0.0001 YYYX= 13.1122 YYYZ= 0.0008 ZZZX= 0.0044 ZZZY= 0.0001 XXYY= -85.6532 XXZZ= -84.5537 YYZZ= -58.1402 XXYZ= -0.0001 YYXZ= -0.0045 ZZXY= 9.3919 N-N= 2.130788717366D+02 E-N=-9.116181240266D+02 KE= 2.120109084153D+02 Exact polarizability: 47.616 0.001 47.624 0.000 0.000 47.618 Approx polarizability: 63.543 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 --- -13.0368 -0.0009 -0.0005 -0.0003 6.1595 11.9610 Low frequencies --- 179.8900 278.8645 285.7057 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 -- 179.8654 278.8562 285.7010 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 0.00 0.03 0.00 0.00 0.00 0.03 2 1 0.00 -0.23 -0.13 -0.01 0.04 0.00 0.02 0.19 0.14 3 1 0.00 0.00 0.27 0.02 0.04 0.00 0.00 0.00 -0.18 4 1 0.00 0.23 -0.13 -0.01 0.04 0.00 -0.02 -0.19 0.14 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 6 1 -0.25 -0.09 -0.15 -0.31 -0.12 -0.21 -0.25 -0.07 -0.13 7 1 0.00 0.27 0.15 0.01 0.33 0.21 -0.02 0.25 0.11 8 1 0.25 -0.17 0.00 0.35 -0.25 0.00 0.19 -0.14 0.00 9 6 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 -0.02 10 1 0.00 0.00 -0.28 -0.03 -0.04 0.00 0.00 0.00 0.35 11 1 0.23 0.08 0.14 -0.04 0.00 0.00 -0.30 -0.12 -0.21 12 1 -0.23 -0.08 0.14 -0.04 0.00 0.00 0.30 0.12 -0.21 13 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 14 1 -0.25 0.17 0.00 0.35 -0.25 0.00 -0.19 0.14 0.00 15 1 0.00 -0.27 0.15 0.01 0.33 -0.21 0.02 -0.25 0.11 16 1 0.25 0.09 -0.15 -0.31 -0.12 0.21 0.25 0.07 -0.13 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 -- 293.0833 358.1992 359.6777 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 0.00 0.00 0.01 0.00 0.17 0.00 0.00 0.00 0.17 2 1 0.00 -0.40 -0.22 -0.09 0.24 0.00 0.15 0.00 0.23 3 1 0.00 0.00 0.48 0.17 0.23 0.00 0.00 0.00 0.25 4 1 0.00 0.40 -0.22 -0.09 0.24 0.00 -0.15 0.00 0.23 5 6 -0.01 -0.02 -0.02 -0.08 -0.12 -0.10 0.14 -0.10 0.00 6 1 0.03 -0.01 -0.01 -0.08 -0.12 -0.22 0.25 -0.06 -0.13 7 1 -0.01 -0.07 -0.05 -0.08 -0.12 -0.21 0.14 -0.21 0.13 8 1 -0.06 -0.01 0.00 -0.17 -0.25 0.01 0.20 -0.14 0.00 9 6 0.00 0.00 0.02 0.16 0.06 0.00 0.00 0.00 -0.17 10 1 0.00 0.00 0.36 0.16 0.25 0.00 0.00 0.00 -0.25 11 1 -0.27 -0.08 -0.14 0.26 0.00 0.00 0.05 -0.15 -0.24 12 1 0.27 0.08 -0.14 0.26 0.00 0.00 -0.05 0.15 -0.24 13 6 0.01 0.02 -0.02 -0.08 -0.12 0.10 -0.14 0.10 0.00 14 1 0.06 0.01 0.00 -0.17 -0.25 -0.01 -0.20 0.14 0.00 15 1 0.01 0.07 -0.05 -0.08 -0.12 0.21 -0.14 0.21 0.13 16 1 -0.03 0.01 -0.01 -0.08 -0.12 0.22 -0.25 0.06 -0.12 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 -- 452.6555 454.0186 454.8006 Red. masses -- 2.3567 2.3601 2.3625 Frc consts -- 0.2845 0.2866 0.2879 IR Inten -- 0.2490 0.2453 0.2431 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.12 0.00 0.18 -0.05 0.00 0.00 0.00 0.13 2 1 -0.05 0.22 0.00 0.22 -0.09 -0.01 0.24 0.00 0.23 3 1 0.33 0.21 0.00 0.06 -0.09 0.00 0.00 0.00 0.25 4 1 -0.05 0.22 0.00 0.23 -0.09 0.01 -0.24 0.00 0.23 5 6 -0.09 0.07 0.08 -0.06 0.02 -0.13 0.09 0.13 -0.09 6 1 -0.22 0.02 0.31 -0.16 -0.01 -0.15 0.09 0.13 0.02 7 1 -0.08 0.23 -0.02 -0.06 0.10 -0.35 0.09 0.12 0.02 8 1 -0.10 0.21 0.01 -0.22 -0.08 -0.01 0.16 0.23 -0.18 9 6 0.06 -0.19 0.00 -0.12 -0.03 0.00 0.00 0.00 0.13 10 1 0.06 -0.20 0.00 -0.12 -0.33 0.00 0.00 0.00 0.24 11 1 0.04 -0.17 0.00 -0.27 0.07 -0.01 -0.08 0.23 0.23 12 1 0.04 -0.17 0.00 -0.27 0.07 0.01 0.08 -0.23 0.23 13 6 -0.09 0.07 -0.08 -0.06 0.02 0.13 -0.09 -0.13 -0.09 14 1 -0.10 0.21 0.00 -0.21 -0.08 0.01 -0.16 -0.23 -0.18 15 1 -0.08 0.23 0.02 -0.06 0.10 0.35 -0.09 -0.12 0.02 16 1 -0.22 0.02 -0.31 -0.16 -0.01 0.15 -0.09 -0.13 0.02 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 -- 735.5050 938.6671 938.9870 Red. masses -- 3.9966 2.6869 2.6777 Frc consts -- 1.2738 1.3948 1.3910 IR Inten -- 0.0000 21.6854 21.7739 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 0.00 0.21 0.03 0.00 0.12 -0.05 0.00 2 1 0.25 0.00 -0.01 0.24 -0.04 -0.03 -0.09 0.10 0.00 3 1 0.25 -0.01 0.00 -0.08 -0.06 0.00 0.43 0.05 0.00 4 1 0.25 0.00 0.01 0.24 -0.05 0.03 -0.09 0.10 0.00 5 6 -0.09 -0.12 0.21 -0.05 0.04 -0.01 0.03 0.03 -0.14 6 1 -0.08 -0.12 0.20 0.20 0.13 -0.27 0.00 0.02 0.14 7 1 -0.09 -0.11 0.20 -0.06 -0.23 0.28 0.02 0.05 0.09 8 1 -0.08 -0.11 0.21 0.11 -0.05 -0.02 0.16 0.24 -0.32 9 6 -0.09 0.25 0.00 0.02 -0.19 0.00 -0.10 0.13 0.00 10 1 -0.09 0.23 0.00 0.02 0.16 0.00 -0.10 0.41 0.00 11 1 -0.08 0.23 -0.01 0.14 -0.22 0.03 0.11 -0.02 0.00 12 1 -0.08 0.23 0.01 0.14 -0.22 -0.03 0.11 -0.02 0.00 13 6 -0.09 -0.12 -0.21 -0.05 0.04 0.01 0.03 0.03 0.14 14 1 -0.08 -0.11 -0.21 0.11 -0.05 0.02 0.16 0.24 0.32 15 1 -0.09 -0.11 -0.20 -0.06 -0.23 -0.28 0.02 0.05 -0.09 16 1 -0.08 -0.12 -0.20 0.20 0.13 0.27 0.00 0.02 -0.14 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 -- 939.5795 1074.9121 1075.3900 Red. masses -- 2.6864 1.1934 1.1938 Frc consts -- 1.3973 0.8124 0.8134 IR Inten -- 21.8840 0.0058 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 -0.08 0.00 0.00 0.00 -0.01 2 1 0.35 0.02 0.09 -0.22 0.16 0.05 0.06 0.00 0.01 3 1 0.00 0.00 0.12 0.45 0.07 0.00 0.00 0.00 0.03 4 1 -0.35 -0.02 0.08 -0.22 0.16 -0.05 -0.05 -0.01 0.01 5 6 -0.08 -0.12 0.14 -0.04 0.03 0.00 0.01 -0.06 -0.03 6 1 -0.03 -0.10 0.23 0.14 0.09 -0.16 -0.10 -0.11 0.36 7 1 -0.08 -0.07 0.23 -0.04 -0.16 0.17 0.01 0.17 0.04 8 1 0.07 0.09 -0.05 0.09 -0.06 -0.01 0.05 0.26 -0.24 9 6 0.00 0.00 -0.06 0.08 0.03 0.00 0.00 0.00 0.08 10 1 0.00 0.00 0.12 0.08 -0.46 0.00 0.00 0.00 -0.18 11 1 -0.10 0.35 0.09 -0.22 0.16 -0.05 0.08 -0.38 -0.10 12 1 0.10 -0.35 0.09 -0.22 0.16 0.05 -0.08 0.38 -0.10 13 6 0.08 0.12 0.14 -0.04 0.03 0.00 -0.01 0.06 -0.03 14 1 -0.07 -0.09 -0.05 0.09 -0.06 0.00 -0.05 -0.25 -0.24 15 1 0.08 0.07 0.23 -0.04 -0.16 -0.17 -0.01 -0.17 0.04 16 1 0.03 0.10 0.23 0.14 0.09 0.17 0.10 0.11 0.36 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 -- 1075.8601 1181.9623 1182.6784 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 0.00 0.00 0.08 0.00 0.08 0.00 0.00 0.00 0.08 2 1 -0.39 -0.05 -0.10 0.19 -0.13 -0.05 -0.32 -0.05 -0.07 3 1 0.00 0.00 -0.19 -0.38 -0.04 0.00 0.00 0.00 -0.16 4 1 0.39 0.05 -0.10 0.19 -0.13 0.05 0.32 0.05 -0.07 5 6 -0.06 -0.01 -0.03 -0.04 -0.06 -0.05 0.07 -0.05 0.00 6 1 0.17 0.08 0.01 0.04 -0.03 0.23 -0.19 -0.14 0.23 7 1 -0.07 -0.15 0.36 -0.04 0.03 0.22 0.07 0.23 -0.23 8 1 0.22 0.11 -0.22 0.14 0.20 -0.28 -0.13 0.09 0.00 9 6 0.00 0.00 -0.02 0.08 0.03 0.00 0.00 0.00 -0.08 10 1 0.00 0.00 0.04 0.08 -0.36 0.00 0.00 0.00 0.15 11 1 -0.02 0.08 0.02 -0.18 0.13 -0.05 -0.06 0.31 0.07 12 1 0.02 -0.08 0.02 -0.18 0.13 0.05 0.06 -0.31 0.07 13 6 0.06 0.01 -0.03 -0.04 -0.06 0.05 -0.07 0.05 0.00 14 1 -0.22 -0.11 -0.22 0.14 0.20 0.28 0.13 -0.09 0.00 15 1 0.07 0.15 0.36 -0.04 0.03 -0.22 -0.07 -0.23 -0.23 16 1 -0.17 -0.07 0.01 0.04 -0.03 -0.23 0.19 0.14 0.23 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 -- 1305.5281 1305.9396 1306.8241 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 0.06 0.06 0.00 0.00 0.00 0.11 -0.04 0.09 0.00 2 1 0.08 -0.12 -0.09 -0.32 -0.12 -0.09 0.17 -0.19 -0.08 3 1 -0.26 -0.04 0.00 0.00 0.00 -0.29 -0.29 0.00 0.00 4 1 0.08 -0.12 0.09 0.32 0.12 -0.09 0.17 -0.19 0.08 5 6 0.08 0.05 0.02 0.01 0.02 0.08 -0.07 0.08 0.01 6 1 -0.20 -0.05 -0.13 -0.06 -0.01 -0.19 0.18 0.17 -0.25 7 1 0.08 -0.02 -0.26 0.01 -0.05 -0.20 -0.07 -0.31 0.12 8 1 -0.20 -0.12 0.23 -0.05 -0.08 0.16 0.18 -0.22 0.08 9 6 0.09 0.05 0.00 0.00 0.00 0.11 -0.05 0.05 0.00 10 1 0.09 -0.36 0.00 0.00 0.00 -0.29 -0.05 0.06 0.00 11 1 -0.25 0.09 -0.12 0.00 -0.34 -0.09 0.11 -0.06 0.00 12 1 -0.25 0.09 0.12 0.00 0.34 -0.09 0.11 -0.06 -0.01 13 6 0.08 0.05 -0.02 -0.01 -0.02 0.08 -0.07 0.08 -0.01 14 1 -0.20 -0.12 -0.23 0.05 0.08 0.16 0.18 -0.22 -0.08 15 1 0.08 -0.02 0.26 -0.01 0.05 -0.20 -0.07 -0.31 -0.12 16 1 -0.20 -0.05 0.13 0.06 0.00 -0.20 0.18 0.17 0.25 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 -- 1451.5528 1454.0167 1454.3353 Red. masses -- 1.1457 1.1450 1.1450 Frc consts -- 1.4222 1.4263 1.4268 IR Inten -- 5.2597 5.1929 5.3443 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.08 0.00 0.00 0.00 0.00 0.01 2 1 -0.18 0.01 -0.07 0.43 -0.09 0.14 -0.02 -0.01 -0.01 3 1 -0.19 -0.07 0.00 0.41 0.16 0.00 0.00 0.00 -0.03 4 1 -0.18 0.01 0.07 0.43 -0.09 -0.14 0.01 0.01 -0.01 5 6 -0.01 -0.01 0.02 -0.01 -0.02 0.04 0.03 0.04 -0.06 6 1 0.07 0.03 -0.14 0.09 0.03 -0.22 -0.21 -0.06 0.34 7 1 -0.01 0.05 -0.13 0.00 0.11 -0.23 0.01 -0.21 0.34 8 1 0.09 0.08 -0.08 0.10 0.17 -0.13 -0.20 -0.28 0.23 9 6 0.03 -0.09 0.00 0.01 0.00 0.00 0.00 0.00 0.01 10 1 0.01 0.50 0.00 0.01 0.02 0.00 0.00 0.00 -0.03 11 1 -0.24 0.41 0.15 -0.04 0.03 0.00 -0.01 -0.02 -0.01 12 1 -0.24 0.41 -0.15 -0.04 0.03 0.00 0.01 0.02 -0.01 13 6 -0.01 -0.01 -0.02 -0.01 -0.02 -0.04 -0.03 -0.04 -0.06 14 1 0.09 0.08 0.08 0.10 0.17 0.13 0.20 0.28 0.23 15 1 -0.01 0.05 0.13 0.00 0.12 0.23 -0.01 0.21 0.34 16 1 0.07 0.03 0.14 0.10 0.03 0.23 0.21 0.06 0.34 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 -- 1485.6826 1486.2090 1486.7902 Red. masses -- 1.0440 1.0446 1.0438 Frc consts -- 1.3577 1.3594 1.3595 IR Inten -- 0.0043 0.0305 0.0093 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.03 2 1 0.00 0.00 0.00 0.11 0.29 0.22 0.18 -0.22 -0.04 3 1 0.00 0.00 -0.01 -0.19 -0.09 0.00 0.00 0.00 -0.42 4 1 0.00 0.01 0.00 0.11 0.29 -0.22 -0.18 0.22 -0.04 5 6 0.00 -0.03 -0.02 -0.02 0.01 0.00 -0.03 0.00 -0.01 6 1 0.27 0.08 -0.06 0.04 0.03 0.18 0.27 0.10 0.25 7 1 0.00 0.36 0.21 -0.01 -0.06 -0.16 -0.02 0.16 -0.15 8 1 -0.27 -0.01 0.10 0.21 -0.16 0.01 0.18 -0.27 0.07 9 6 0.00 0.00 0.03 0.03 0.01 0.00 0.00 0.00 -0.01 10 1 0.00 0.00 -0.40 0.02 0.25 0.00 0.00 0.00 0.14 11 1 -0.26 0.09 -0.04 -0.26 -0.20 -0.24 0.09 -0.03 0.01 12 1 0.26 -0.09 -0.03 -0.27 -0.20 0.24 -0.09 0.03 0.01 13 6 0.00 0.03 -0.02 -0.02 0.01 0.00 0.03 0.00 -0.01 14 1 0.27 0.01 0.10 0.20 -0.16 -0.01 -0.18 0.27 0.07 15 1 0.00 -0.36 0.21 -0.01 -0.05 0.16 0.02 -0.16 -0.15 16 1 -0.27 -0.08 -0.06 0.05 0.03 -0.18 -0.27 -0.10 0.25 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 -- 1501.2737 1501.8188 1511.1591 Red. masses -- 1.0344 1.0348 1.1774 Frc consts -- 1.3736 1.3751 1.5842 IR Inten -- 0.0148 0.0301 0.0131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.03 0.00 0.06 0.00 0.00 2 1 0.17 -0.19 -0.03 -0.09 -0.25 -0.19 -0.26 0.08 -0.08 3 1 0.00 0.00 -0.36 0.19 0.08 0.00 -0.28 -0.12 0.00 4 1 -0.16 0.19 -0.03 -0.09 -0.25 0.19 -0.26 0.08 0.08 5 6 0.02 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 0.05 6 1 -0.05 -0.03 -0.23 0.31 0.10 0.05 0.14 0.04 -0.24 7 1 0.01 0.07 0.23 0.00 0.33 0.07 -0.02 0.14 -0.25 8 1 -0.28 0.19 0.00 -0.11 -0.13 0.11 0.15 0.19 -0.15 9 6 0.00 0.00 -0.03 0.02 0.01 0.00 -0.02 0.06 0.00 10 1 0.00 0.00 0.37 0.01 0.19 0.00 -0.01 -0.27 0.00 11 1 0.24 -0.09 0.03 -0.19 -0.16 -0.18 0.13 -0.23 -0.10 12 1 -0.24 0.10 0.03 -0.19 -0.16 0.18 0.13 -0.23 0.10 13 6 -0.02 0.01 0.00 -0.01 -0.02 0.01 -0.02 -0.03 -0.05 14 1 0.28 -0.19 0.00 -0.10 -0.13 -0.11 0.15 0.19 0.15 15 1 -0.01 -0.07 0.23 0.00 0.33 -0.07 -0.02 0.14 0.25 16 1 0.05 0.03 -0.23 0.31 0.10 -0.06 0.14 0.04 0.24 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 -- 1530.2212 1531.2981 1532.5669 Red. masses -- 1.0587 1.0584 1.0583 Frc consts -- 1.4606 1.4623 1.4645 IR Inten -- 53.5923 53.6755 53.3880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 2 1 0.03 0.10 0.08 0.13 0.28 0.22 -0.23 0.23 0.03 3 1 -0.10 -0.04 0.00 -0.24 -0.10 0.00 0.00 0.00 0.42 4 1 0.03 0.10 -0.08 0.13 0.28 -0.22 0.23 -0.23 0.03 5 6 0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 6 1 -0.13 -0.05 -0.30 0.27 0.09 -0.04 0.20 0.07 0.04 7 1 0.01 -0.03 0.29 0.00 0.31 0.12 -0.01 0.21 0.04 8 1 -0.30 0.27 -0.03 -0.19 -0.08 0.11 -0.08 -0.11 0.09 9 6 0.02 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 10 1 0.00 0.22 0.00 -0.01 -0.16 0.00 0.00 0.00 0.41 11 1 -0.18 -0.16 -0.18 0.14 0.15 0.14 0.28 -0.14 0.03 12 1 -0.18 -0.16 0.18 0.14 0.15 -0.14 -0.28 0.13 0.03 13 6 0.02 -0.01 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 14 1 -0.30 0.27 0.03 -0.19 -0.08 -0.11 0.08 0.11 0.09 15 1 0.01 -0.03 -0.29 0.00 0.31 -0.12 0.01 -0.21 0.04 16 1 -0.13 -0.05 0.30 0.26 0.09 0.04 -0.20 -0.07 0.04 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 -- 3086.7733 3087.1365 3087.6396 Red. masses -- 1.0303 1.0303 1.0302 Frc consts -- 5.7841 5.7853 5.7868 IR Inten -- 1.0634 1.0588 1.0735 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 2 1 0.00 0.00 -0.01 -0.06 -0.09 0.16 -0.14 -0.22 0.38 3 1 0.00 0.00 0.00 -0.06 0.19 0.00 -0.14 0.44 0.00 4 1 0.00 0.00 -0.01 -0.06 -0.09 -0.16 -0.14 -0.22 -0.38 5 6 0.01 0.02 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 6 1 0.14 -0.39 -0.01 0.10 -0.27 -0.01 0.02 -0.06 0.00 7 1 -0.41 0.01 -0.01 -0.29 0.00 -0.01 -0.05 0.00 0.00 8 1 0.14 0.20 0.32 0.10 0.15 0.24 0.02 0.03 0.04 9 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 10 1 0.00 0.00 0.00 0.36 0.01 0.00 -0.34 -0.01 0.00 11 1 0.00 0.00 -0.01 -0.12 -0.16 0.29 0.12 0.15 -0.28 12 1 0.00 0.00 -0.01 -0.12 -0.16 -0.29 0.12 0.15 0.28 13 6 -0.01 -0.02 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 14 1 -0.14 -0.20 0.32 0.10 0.15 -0.24 0.02 0.03 -0.04 15 1 0.41 -0.01 -0.01 -0.29 0.00 0.01 -0.05 0.00 0.00 16 1 -0.14 0.39 -0.01 0.10 -0.27 0.01 0.02 -0.06 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 -- 3096.0093 3188.1351 3188.4334 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 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 0.00 2 1 -0.09 -0.14 0.24 -0.02 -0.03 0.04 -0.06 -0.08 0.15 3 1 -0.09 0.28 0.00 0.00 0.00 0.00 0.12 -0.38 0.00 4 1 -0.09 -0.14 -0.24 0.02 0.03 0.04 -0.07 -0.10 -0.19 5 6 -0.01 -0.01 0.02 0.03 -0.05 -0.02 0.03 -0.02 0.00 6 1 -0.10 0.26 0.00 -0.18 0.50 0.01 -0.07 0.21 0.01 7 1 0.28 0.00 0.00 -0.31 0.00 -0.01 -0.27 0.00 -0.01 8 1 -0.10 -0.14 -0.22 0.08 0.10 0.18 -0.01 -0.03 -0.04 9 6 -0.01 0.02 0.00 0.00 0.00 0.03 -0.06 -0.02 0.00 10 1 0.30 0.01 0.00 0.00 0.00 0.00 0.54 0.01 0.00 11 1 -0.10 -0.14 0.25 0.09 0.12 -0.21 0.09 0.13 -0.24 12 1 -0.10 -0.14 -0.25 -0.09 -0.12 -0.21 0.08 0.11 0.22 13 6 -0.01 -0.01 -0.02 -0.03 0.05 -0.02 0.04 -0.01 -0.01 14 1 -0.10 -0.14 0.22 -0.08 -0.10 0.18 -0.04 -0.06 0.10 15 1 0.28 0.00 0.00 0.31 0.00 -0.01 -0.34 0.00 0.01 16 1 -0.10 0.26 0.00 0.18 -0.50 0.01 -0.07 0.21 -0.01 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 3189.3082 3189.7698 Red. masses -- 1.1089 1.1101 1.1099 Frc consts -- 6.6423 6.6529 6.6534 IR Inten -- 0.0008 0.0003 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 -0.07 2 1 0.08 0.13 -0.22 0.08 0.11 -0.21 -0.15 -0.24 0.40 3 1 -0.01 0.03 0.00 -0.15 0.46 0.00 0.00 0.00 -0.01 4 1 -0.07 -0.11 -0.19 0.08 0.11 0.21 0.15 0.23 0.39 5 6 -0.05 -0.02 -0.03 0.02 0.04 0.03 -0.02 0.01 0.00 6 1 -0.01 -0.01 -0.01 0.09 -0.24 0.00 0.06 -0.16 -0.01 7 1 0.47 -0.01 0.01 -0.15 0.01 0.00 0.14 0.00 0.01 8 1 0.16 0.23 0.37 -0.14 -0.20 -0.32 -0.01 -0.01 -0.02 9 6 0.01 0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 0.06 10 1 -0.05 0.00 0.00 0.29 0.01 0.00 0.00 0.00 0.01 11 1 0.05 0.06 -0.12 0.05 0.07 -0.13 0.16 0.21 -0.37 12 1 -0.07 -0.09 -0.16 0.04 0.06 0.12 -0.16 -0.21 -0.38 13 6 0.05 0.02 -0.03 0.02 0.04 -0.03 0.02 -0.02 0.00 14 1 -0.15 -0.22 0.36 -0.14 -0.20 0.33 0.02 0.01 -0.03 15 1 -0.41 0.01 0.01 -0.16 0.01 0.00 -0.14 0.00 0.01 16 1 0.02 -0.03 0.00 0.09 -0.23 0.00 -0.06 0.16 -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 -- 3194.2590 3194.6339 3194.8571 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6658 6.6673 6.6681 IR Inten -- 0.7998 0.7884 0.7965 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.00 -0.06 2 1 0.06 0.09 -0.17 0.05 0.07 -0.13 -0.14 -0.21 0.36 3 1 -0.13 0.40 0.00 -0.09 0.28 0.00 0.00 0.00 -0.01 4 1 0.06 0.09 0.17 0.05 0.07 0.13 0.14 0.21 0.36 5 6 0.04 -0.04 -0.01 -0.03 -0.02 -0.03 -0.02 -0.02 -0.02 6 1 -0.16 0.44 0.01 -0.03 0.06 0.00 -0.05 0.11 0.00 7 1 -0.34 0.00 -0.01 0.32 -0.01 0.00 0.13 -0.01 0.00 8 1 0.05 0.06 0.10 0.13 0.18 0.30 0.09 0.13 0.22 9 6 0.02 0.01 0.00 -0.05 -0.02 0.00 0.00 0.00 -0.06 10 1 -0.18 0.00 0.00 0.49 0.01 0.00 0.00 0.00 -0.01 11 1 -0.03 -0.03 0.07 0.08 0.11 -0.21 -0.15 -0.20 0.36 12 1 -0.02 -0.03 -0.06 0.08 0.11 0.21 0.15 0.20 0.36 13 6 0.04 -0.04 0.01 -0.03 -0.02 0.03 0.02 0.02 -0.02 14 1 0.05 0.05 -0.10 0.13 0.18 -0.30 -0.09 -0.13 0.22 15 1 -0.34 0.00 0.01 0.32 -0.01 0.00 -0.13 0.01 0.00 16 1 -0.16 0.44 -0.01 -0.03 0.06 0.00 0.05 -0.11 0.00 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 -- 390.84158 390.88655 390.96497 X -0.36289 -0.00711 0.93181 Y 0.93175 0.01059 0.36295 Z -0.01245 0.99992 0.00278 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: 258.79 401.21 411.06 421.68 515.37 (Kelvin) 517.50 651.27 653.23 654.36 1058.23 1350.53 1350.99 1351.84 1546.56 1547.24 1547.92 1700.58 1701.61 1878.36 1878.95 1880.23 2088.46 2092.00 2092.46 2137.56 2138.32 2139.16 2160.00 2160.78 2174.22 2201.64 2203.19 2205.02 4441.17 4441.70 4442.42 4454.46 4587.01 4587.44 4587.45 4588.70 4589.36 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 0.766264D-62 -62.115622 -143.026505 Total V=0 0.210123D+14 13.322474 30.676130 Vib (Bot) 0.349366D-74 -74.456719 -171.442931 Vib (Bot) 1 0.111672D+01 0.047946 0.110400 Vib (Bot) 2 0.689881D+00 -0.161226 -0.371236 Vib (Bot) 3 0.670907D+00 -0.173337 -0.399124 Vib (Bot) 4 0.651387D+00 -0.186161 -0.428652 Vib (Bot) 5 0.512313D+00 -0.290465 -0.668820 Vib (Bot) 6 0.509706D+00 -0.292680 -0.673921 Vib (Bot) 7 0.378030D+00 -0.422474 -0.972783 Vib (Bot) 8 0.376475D+00 -0.424263 -0.976903 Vib (Bot) 9 0.375588D+00 -0.425289 -0.979264 Vib (V=0) 0.958026D+01 0.981377 2.259704 Vib (V=0) 1 0.172355D+01 0.236424 0.544386 Vib (V=0) 2 0.135202D+01 0.130983 0.301599 Vib (V=0) 3 0.133673D+01 0.126044 0.290226 Vib (V=0) 4 0.132116D+01 0.120956 0.278511 Vib (V=0) 5 0.121587D+01 0.084886 0.195457 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 0.112589D+01 0.051495 0.118571 Vib (V=0) 9 0.112535D+01 0.051289 0.118097 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874865D+05 4.941941 11.379240 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055276 -0.000002190 -0.000000683 2 1 -0.000000416 0.000007866 -0.000016164 3 1 -0.000000529 -0.000025422 -0.000002384 4 1 0.000000303 0.000003632 0.000019008 5 6 -0.000021373 -0.000029402 0.000056045 6 1 0.000007140 -0.000016679 -0.000003879 7 1 -0.000019457 0.000005098 -0.000005844 8 1 0.000008028 0.000013453 0.000012315 9 6 -0.000020052 0.000072919 -0.000001240 10 1 -0.000014771 -0.000005262 -0.000000802 11 1 0.000012378 0.000003861 -0.000016241 12 1 0.000010490 0.000002907 0.000015714 13 6 -0.000021445 -0.000030856 -0.000054939 14 1 0.000007058 0.000013492 -0.000011348 15 1 -0.000019589 0.000004349 0.000006517 16 1 0.000008217 -0.000017057 0.000003883 17 7 0.000008742 -0.000000707 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072919 RMS 0.000021006 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 0.67044 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= 69.37 degrees. Linear search not attempted -- first point. TrRot= 0.000002 0.000009 0.000001 0.000002 -0.000001 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.63991 0.00006 0.00000 0.00021 0.00021 -4.63970 Y1 0.42595 0.00000 0.00000 -0.00008 -0.00009 0.42587 Z1 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 X2 -5.30646 0.00000 0.00000 0.00012 0.00012 -5.30634 Y2 -0.54954 0.00001 0.00000 0.00061 0.00060 -0.54894 Z2 1.68771 -0.00002 0.00000 0.00030 0.00030 1.68801 X3 -5.30519 0.00000 0.00000 0.00002 0.00001 -5.30518 Y3 2.37573 -0.00003 0.00000 -0.00021 -0.00022 2.37552 Z3 0.00103 0.00000 0.00000 -0.00081 -0.00082 0.00022 X4 -5.30648 0.00000 0.00000 0.00014 0.00014 -5.30633 Y4 -0.54777 0.00000 0.00000 -0.00077 -0.00078 -0.54855 Z4 -1.68872 0.00002 0.00000 0.00048 0.00048 -1.68825 X5 -0.83698 -0.00002 0.00000 -0.00008 -0.00008 -0.83706 Y5 1.77048 -0.00003 0.00000 -0.00003 -0.00002 1.77046 Z5 -2.32911 0.00006 0.00000 0.00026 0.00027 -2.32885 X6 -1.53393 0.00001 0.00000 0.00024 0.00023 -1.53371 Y6 3.70917 -0.00002 0.00000 0.00003 0.00004 3.70920 Z6 -2.30989 0.00000 0.00000 0.00036 0.00036 -2.30953 X7 1.22310 -0.00002 0.00000 -0.00012 -0.00012 1.22297 Y7 1.76038 0.00001 0.00000 -0.00019 -0.00018 1.76021 Z7 -2.31186 -0.00001 0.00000 -0.00001 -0.00001 -2.31187 X8 -1.53424 0.00001 0.00000 -0.00023 -0.00023 -1.53447 Y8 0.78570 0.00001 0.00000 0.00033 0.00033 0.78603 Z8 -3.99893 0.00001 0.00000 0.00018 0.00018 -3.99875 X9 -0.83652 -0.00002 0.00000 -0.00005 -0.00004 -0.83656 Y9 -2.26431 0.00007 0.00000 0.00029 0.00029 -2.26402 Z9 -0.00024 0.00000 0.00000 -0.00008 -0.00008 -0.00032 X10 1.22350 -0.00001 0.00000 -0.00009 -0.00008 1.22342 Y10 -2.24292 -0.00001 0.00000 0.00013 0.00014 -2.24277 Z10 -0.00006 0.00000 0.00000 -0.00025 -0.00024 -0.00030 X11 -1.53336 0.00001 0.00000 0.00018 0.00020 -1.53316 Y11 -3.21844 0.00000 0.00000 0.00016 0.00016 -3.21828 Z11 1.68751 -0.00002 0.00000 -0.00011 -0.00011 1.68740 X12 -1.53306 0.00001 0.00000 -0.00009 -0.00007 -1.53314 Y12 -3.21805 0.00000 0.00000 0.00017 0.00018 -3.21787 Z12 -1.68833 0.00002 0.00000 0.00005 0.00005 -1.68828 X13 -0.83697 -0.00002 0.00000 -0.00009 -0.00010 -0.83707 Y13 1.77006 -0.00003 0.00000 -0.00016 -0.00016 1.76990 Z13 2.32934 -0.00005 0.00000 -0.00017 -0.00017 2.32917 X14 -1.53412 0.00001 0.00000 -0.00035 -0.00036 -1.53447 Y14 0.78490 0.00001 0.00000 0.00017 0.00017 0.78507 Z14 3.99898 -0.00001 0.00000 -0.00015 -0.00015 3.99884 X15 1.22310 -0.00002 0.00000 -0.00014 -0.00014 1.22296 Y15 1.76008 0.00000 0.00000 -0.00043 -0.00042 1.75966 Z15 2.31201 0.00001 0.00000 0.00018 0.00018 2.31220 X16 -1.53403 0.00001 0.00000 0.00033 0.00031 -1.53372 Y16 3.70871 -0.00002 0.00000 -0.00007 -0.00006 3.70865 Z16 2.31054 0.00000 0.00000 -0.00022 -0.00022 2.31032 X17 -1.78729 0.00001 0.00000 0.00001 0.00001 -1.78728 Y17 0.42530 0.00000 0.00000 0.00001 0.00001 0.42531 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 0.000816 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-4.999057D-08 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 10 minutes 8.4 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 02:37:57 2012.