Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80103/Gau-20684.inp" -scrdir="/home/scan-user-1/run/80103/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20685. 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: ES64L-G09RevD.01 24-Apr-2013 14-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5415394.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=-5,140=1/1,2,3; 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 -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -2.75568 -1.7085 0.04476 H -3.1084 -2.2247 0.93786 H -3.10772 -0.67671 0.04531 H -3.10843 -2.22376 -0.84887 C -0.74303 -3.13214 0.04461 H -1.11167 -3.63685 -0.84867 H 0.34709 -3.12084 0.04467 H -1.11176 -3.63704 0.93775 C -0.74324 -0.99725 1.27738 H 0.34691 -1.00255 1.2682 H -1.11208 0.02865 1.26742 H -1.11215 -1.51857 2.16091 C -0.74326 -0.99703 -1.18778 H -1.11203 0.0289 -1.17758 H 0.34688 -1.00241 -1.17867 H -1.11228 -1.51812 -2.0714 N -1.24614 -1.70886 0.04474 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 -2.755683 -1.708495 0.044760 2 1 0 -3.108402 -2.224696 0.937863 3 1 0 -3.107720 -0.676711 0.045306 4 1 0 -3.108428 -2.223763 -0.848871 5 6 0 -0.743033 -3.132145 0.044613 6 1 0 -1.111668 -3.636846 -0.848668 7 1 0 0.347086 -3.120837 0.044667 8 1 0 -1.111756 -3.637037 0.937751 9 6 0 -0.743235 -0.997251 1.277375 10 1 0 0.346912 -1.002551 1.268196 11 1 0 -1.112085 0.028648 1.267424 12 1 0 -1.112151 -1.518566 2.160913 13 6 0 -0.743263 -0.997027 -1.187775 14 1 0 -1.112031 0.028898 -1.177583 15 1 0 0.346884 -1.002413 -1.178674 16 1 0 -1.112280 -1.518124 -2.071401 17 7 0 -1.246139 -1.708858 0.044742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090187 0.000000 3 H 1.090187 1.786873 0.000000 4 H 1.090186 1.786734 1.786875 0.000000 5 C 2.465267 2.686323 3.408944 2.686739 0.000000 6 H 2.686920 3.028664 3.680464 2.446192 1.090214 7 H 3.409089 3.679846 4.231954 3.680181 1.090178 8 H 2.686857 2.445670 3.680198 3.029201 1.090215 9 C 2.464783 2.686244 2.685429 3.408723 2.465253 10 H 3.408995 3.679939 3.679146 4.232340 2.687063 11 H 2.685887 3.028440 2.444108 3.679327 3.409117 12 H 2.686145 2.445299 3.027674 3.679840 2.686747 13 C 2.464785 3.408723 2.685842 2.685841 2.465260 14 H 2.685935 3.679578 2.444610 3.027893 3.409122 15 H 3.408998 4.232340 3.679470 3.679626 2.687026 16 H 2.686103 3.679595 3.028235 2.444813 2.686805 17 N 1.509544 2.128797 2.128570 2.128801 1.509590 6 7 8 9 10 6 H 0.000000 7 H 1.786694 0.000000 8 H 1.786419 1.786696 0.000000 9 C 3.409291 2.686631 2.686935 0.000000 10 H 3.680772 2.446254 3.029426 1.090199 0.000000 11 H 4.232457 3.680159 3.680480 1.090238 1.786629 12 H 3.680311 3.029050 2.446231 1.090187 1.786639 13 C 2.686887 2.686697 3.409296 2.465150 2.687063 14 H 3.680471 3.680183 4.232460 2.686226 3.028900 15 H 3.029276 2.446280 3.680778 2.687110 2.446870 16 H 2.446234 3.029221 3.680324 3.409077 3.680756 17 N 2.129179 2.128861 2.129178 1.509530 2.129207 11 12 13 14 15 11 H 0.000000 12 H 1.786671 0.000000 13 C 2.686269 3.409075 0.000000 14 H 2.445007 3.679701 1.090237 0.000000 15 H 3.029038 3.680766 1.090198 1.786627 0.000000 16 H 3.679709 4.232314 1.090188 1.786669 1.786639 17 N 2.128814 2.128930 1.509532 2.128816 2.129210 16 17 16 H 0.000000 17 N 2.128934 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): 4.6175784 4.6170480 4.6161210 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 213.0788832036 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= 6.02D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=43473599. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181272626 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -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=43403637. 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= 7.43D-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= 2.36D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 265 with 54 vectors. Isotropic polarizability for W= 0.000000 47.62 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 -- -14.64877 -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 1.27517 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 2.47831 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 3.03751 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 -0.045865 -0.002985 2 H 0.390123 0.499905 -0.023020 -0.023030 -0.002986 -0.000389 3 H 0.390125 -0.023020 0.499947 -0.023020 0.003862 0.000010 4 H 0.390123 -0.023030 -0.023020 0.499904 -0.002984 0.003153 5 C -0.045865 -0.002986 0.003862 -0.002984 4.928722 0.390106 6 H -0.002985 -0.000389 0.000010 0.003153 0.390106 0.499868 7 H 0.003860 0.000011 -0.000193 0.000010 0.390117 -0.023024 8 H -0.002990 0.003156 0.000011 -0.000389 0.390106 -0.023052 9 C -0.045936 -0.002989 -0.002996 0.003864 -0.045875 0.003858 10 H 0.003861 0.000010 0.000011 -0.000192 -0.002985 0.000010 11 H -0.003000 -0.000389 0.003166 0.000011 0.003861 -0.000192 12 H -0.002991 0.003158 -0.000390 0.000011 -0.002984 0.000010 13 C -0.045935 0.003864 -0.002994 -0.002991 -0.045874 -0.002988 14 H -0.002996 0.000011 0.003163 -0.000390 0.003861 0.000011 15 H 0.003861 -0.000192 0.000010 0.000011 -0.002985 -0.000388 16 H -0.002995 0.000011 -0.000390 0.003161 -0.002985 0.003153 17 N 0.240595 -0.028861 -0.028877 -0.028861 0.240664 -0.028829 7 8 9 10 11 12 1 C 0.003860 -0.002990 -0.045936 0.003861 -0.003000 -0.002991 2 H 0.000011 0.003156 -0.002989 0.000010 -0.000389 0.003158 3 H -0.000193 0.000011 -0.002996 0.000011 0.003166 -0.000390 4 H 0.000010 -0.000389 0.003864 -0.000192 0.000011 0.000011 5 C 0.390117 0.390106 -0.045875 -0.002985 0.003861 -0.002984 6 H -0.023024 -0.023052 0.003858 0.000010 -0.000192 0.000010 7 H 0.499874 -0.023024 -0.002985 0.003154 0.000010 -0.000389 8 H -0.023024 0.499868 -0.002988 -0.000388 0.000011 0.003153 9 C -0.002985 -0.002988 4.928690 0.390110 0.390110 0.390118 10 H 0.003154 -0.000388 0.390110 0.499860 -0.023034 -0.023034 11 H 0.000010 0.000011 0.390110 -0.023034 0.499965 -0.023034 12 H -0.000389 0.003153 0.390118 -0.023034 -0.023034 0.499912 13 C -0.002984 0.003858 -0.045906 -0.002982 -0.002993 0.003861 14 H 0.000010 -0.000192 -0.002992 -0.000389 0.003161 0.000011 15 H 0.003154 0.000010 -0.002981 0.003149 -0.000389 0.000010 16 H -0.000389 0.000010 0.003860 0.000010 0.000011 -0.000192 17 N -0.028854 -0.028828 0.240665 -0.028827 -0.028852 -0.028847 13 14 15 16 17 1 C -0.045935 -0.002996 0.003861 -0.002995 0.240595 2 H 0.003864 0.000011 -0.000192 0.000011 -0.028861 3 H -0.002994 0.003163 0.000010 -0.000390 -0.028877 4 H -0.002991 -0.000390 0.000011 0.003161 -0.028861 5 C -0.045874 0.003861 -0.002985 -0.002985 0.240664 6 H -0.002988 0.000011 -0.000388 0.003153 -0.028829 7 H -0.002984 0.000010 0.003154 -0.000389 -0.028854 8 H 0.003858 -0.000192 0.000010 0.000010 -0.028828 9 C -0.045906 -0.002992 -0.002981 0.003860 0.240665 10 H -0.002982 -0.000389 0.003149 0.000010 -0.028827 11 H -0.002993 0.003161 -0.000389 0.000011 -0.028852 12 H 0.003861 0.000011 0.000010 -0.000192 -0.028847 13 C 4.928690 0.390110 0.390110 0.390117 0.240665 14 H 0.390110 0.499964 -0.023035 -0.023034 -0.028853 15 H 0.390110 -0.023035 0.499860 -0.023033 -0.028827 16 H 0.390117 -0.023034 -0.023033 0.499912 -0.028845 17 N 0.240665 -0.028853 -0.028827 -0.028845 6.780517 Mulliken charges: 1 1 C -0.195517 2 H 0.181611 3 H 0.181574 4 H 0.181612 5 C -0.195773 6 H 0.181671 7 H 0.181642 8 H 0.181669 9 C -0.195626 10 H 0.181656 11 H 0.181579 12 H 0.181620 13 C -0.195627 14 H 0.181581 15 H 0.181656 16 H 0.181618 17 N -0.396944 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349279 5 C 0.349209 9 C 0.349228 13 C 0.349228 17 N -0.396944 APT charges: 1 1 C 0.190931 2 H 0.049940 3 H 0.049963 4 H 0.049941 5 C 0.190806 6 H 0.049993 7 H 0.049955 8 H 0.049990 9 C 0.190867 10 H 0.049973 11 H 0.049892 12 H 0.049953 13 C 0.190867 14 H 0.049896 15 H 0.049973 16 H 0.049950 17 N -0.362890 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340775 5 C 0.340744 9 C 0.340685 13 C 0.340686 17 N -0.362890 Electronic spatial extent (au): = 1118.3338 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9858 Y= -8.2077 Z= 0.2149 Tot= 10.1609 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.3815 YY= -11.8099 ZZ= -25.8285 XY= 10.2288 XZ= -0.2678 YZ= -0.3673 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2918 YY= 6.8634 ZZ= -7.1552 XY= 10.2288 XZ= -0.2678 YZ= -0.3673 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 86.1950 YYY= 107.6581 ZZZ= -3.4689 XYY= 15.2861 XXY= 31.4081 XXZ= -0.8224 XZZ= 32.7575 YZZ= 44.9371 YYZ= -0.5274 XYZ= 0.4577 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -391.9607 YYYY= -577.6518 ZZZZ= -171.8625 XXXY= -147.2599 XXXZ= 3.8564 YYYX= -141.5779 YYYZ= 4.8124 ZZZX= 4.4030 ZZZY= 6.0352 XXYY= -155.5784 XXZZ= -101.9438 YYZZ= -135.4013 XXYZ= 1.4053 YYXZ= 0.6792 ZZXY= -52.4546 N-N= 2.130788832036D+02 E-N=-9.116181427255D+02 KE= 2.120109033258D+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 --- -13.0199 -0.0005 -0.0005 0.0008 6.1789 11.9613 Low frequencies --- 179.8989 278.8683 285.7126 Diagonal vibrational polarizability: 1.4010597 1.4021069 1.4006562 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 -- 179.8743 278.8600 285.7079 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 -0.03 -0.01 0.00 0.00 0.00 -0.02 6 1 -0.23 -0.08 0.14 -0.04 0.00 0.00 0.30 0.12 -0.21 7 1 0.00 0.00 -0.28 -0.03 -0.04 0.00 0.00 0.00 0.35 8 1 0.23 0.08 0.14 -0.04 0.00 0.00 -0.30 -0.12 -0.21 9 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 10 1 0.00 -0.27 0.15 0.01 0.33 -0.21 0.02 -0.25 0.11 11 1 0.25 0.09 -0.15 -0.31 -0.12 0.21 0.25 0.07 -0.13 12 1 -0.25 0.17 0.00 0.35 -0.25 0.00 -0.19 0.14 0.00 13 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 14 1 -0.25 -0.09 -0.15 -0.31 -0.12 -0.21 -0.25 -0.07 -0.13 15 1 0.00 0.27 0.15 0.01 0.33 0.21 -0.02 0.25 0.11 16 1 0.25 -0.17 0.00 0.35 -0.25 0.00 0.19 -0.14 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 -- 293.0918 358.2004 359.6783 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 0.00 0.00 0.02 0.16 0.06 0.00 0.00 0.00 -0.17 6 1 0.27 0.08 -0.14 0.26 0.00 0.00 -0.05 0.15 -0.24 7 1 0.00 0.00 0.36 0.16 0.25 0.00 0.00 0.00 -0.25 8 1 -0.27 -0.08 -0.14 0.26 0.00 0.00 0.05 -0.15 -0.24 9 6 0.01 0.02 -0.02 -0.08 -0.12 0.10 -0.14 0.10 0.00 10 1 0.01 0.07 -0.05 -0.08 -0.12 0.21 -0.14 0.21 0.13 11 1 -0.03 0.01 -0.01 -0.08 -0.12 0.22 -0.25 0.06 -0.12 12 1 0.06 0.01 0.00 -0.17 -0.25 -0.01 -0.20 0.14 0.00 13 6 -0.01 -0.02 -0.02 -0.08 -0.12 -0.10 0.14 -0.10 0.00 14 1 0.03 -0.01 -0.01 -0.08 -0.12 -0.22 0.25 -0.06 -0.13 15 1 -0.01 -0.07 -0.05 -0.08 -0.12 -0.21 0.14 -0.21 0.13 16 1 -0.06 -0.01 0.00 -0.17 -0.25 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 -- 452.6560 454.0203 454.8020 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 -0.10 0.00 0.00 0.00 0.25 4 1 0.05 -0.22 0.00 0.22 -0.09 0.01 -0.24 0.00 0.23 5 6 -0.06 0.19 0.00 -0.12 -0.03 0.00 0.00 0.00 0.13 6 1 -0.04 0.17 0.00 -0.27 0.07 0.01 0.08 -0.23 0.23 7 1 -0.06 0.20 0.00 -0.12 -0.33 0.00 0.00 0.00 0.24 8 1 -0.04 0.17 0.00 -0.27 0.07 -0.01 -0.08 0.23 0.23 9 6 0.09 -0.07 0.08 -0.06 0.02 0.13 -0.09 -0.13 -0.09 10 1 0.08 -0.23 -0.02 -0.06 0.10 0.35 -0.09 -0.12 0.02 11 1 0.22 -0.02 0.31 -0.16 -0.01 0.15 -0.09 -0.13 0.02 12 1 0.10 -0.21 0.00 -0.21 -0.08 0.01 -0.16 -0.23 -0.18 13 6 0.09 -0.07 -0.08 -0.06 0.02 -0.13 0.09 0.13 -0.09 14 1 0.22 -0.02 -0.31 -0.16 -0.01 -0.15 0.09 0.13 0.02 15 1 0.08 -0.23 0.02 -0.06 0.10 -0.35 0.09 0.12 0.02 16 1 0.10 -0.21 -0.01 -0.22 -0.08 -0.01 0.16 0.23 -0.18 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 -- 735.5056 938.6695 938.9882 Red. masses -- 3.9966 2.6869 2.6777 Frc consts -- 1.2738 1.3948 1.3910 IR Inten -- 0.0000 21.6854 21.7738 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 -0.05 -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 0.25 0.00 0.02 -0.19 0.00 0.10 -0.13 0.00 6 1 -0.08 0.23 0.01 0.14 -0.22 -0.03 -0.11 0.02 0.00 7 1 -0.09 0.23 0.00 0.02 0.16 0.00 0.10 -0.41 0.00 8 1 -0.08 0.23 -0.01 0.14 -0.22 0.03 -0.11 0.02 0.00 9 6 -0.09 -0.12 -0.21 -0.05 0.04 0.01 -0.03 -0.03 -0.14 10 1 -0.09 -0.11 -0.20 -0.06 -0.23 -0.28 -0.02 -0.05 0.09 11 1 -0.08 -0.12 -0.20 0.20 0.13 0.27 0.00 -0.02 0.14 12 1 -0.08 -0.11 -0.21 0.11 -0.05 0.02 -0.16 -0.24 -0.32 13 6 -0.09 -0.12 0.21 -0.05 0.04 -0.01 -0.03 -0.03 0.14 14 1 -0.08 -0.12 0.20 0.20 0.13 -0.27 0.00 -0.02 -0.14 15 1 -0.09 -0.11 0.20 -0.06 -0.23 0.28 -0.02 -0.05 -0.09 16 1 -0.08 -0.11 0.21 0.11 -0.05 -0.02 -0.16 -0.24 0.32 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 1074.9141 1075.3918 Red. masses -- 2.6865 1.1934 1.1938 Frc consts -- 1.3973 0.8124 0.8135 IR Inten -- 21.8842 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 0.05 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 0.00 0.00 0.06 0.08 0.03 0.00 0.00 0.00 0.08 6 1 -0.10 0.35 -0.09 -0.22 0.16 0.05 -0.08 0.38 -0.10 7 1 0.00 0.00 -0.12 0.08 -0.46 0.00 0.00 0.00 -0.18 8 1 0.10 -0.35 -0.09 -0.22 0.16 -0.05 0.08 -0.38 -0.10 9 6 -0.08 -0.12 -0.14 -0.04 0.03 0.00 -0.01 0.06 -0.03 10 1 -0.08 -0.07 -0.23 -0.04 -0.16 -0.17 -0.01 -0.17 0.04 11 1 -0.03 -0.10 -0.23 0.14 0.09 0.17 0.10 0.11 0.36 12 1 0.07 0.09 0.05 0.09 -0.06 0.00 -0.05 -0.25 -0.24 13 6 0.08 0.12 -0.14 -0.04 0.03 0.00 0.01 -0.06 -0.03 14 1 0.03 0.10 -0.23 0.14 0.09 -0.16 -0.10 -0.11 0.36 15 1 0.08 0.07 -0.23 -0.04 -0.16 0.17 0.01 0.17 0.04 16 1 -0.07 -0.09 0.05 0.09 -0.06 -0.01 0.05 0.26 -0.24 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 -- 1075.8615 1181.9638 1182.6798 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 0.00 0.00 -0.02 0.08 0.03 0.00 0.00 0.00 -0.08 6 1 0.02 -0.08 0.02 -0.18 0.13 0.05 0.06 -0.31 0.07 7 1 0.00 0.00 0.04 0.08 -0.36 0.00 0.00 0.00 0.15 8 1 -0.02 0.08 0.02 -0.18 0.13 -0.05 -0.06 0.31 0.07 9 6 0.06 0.01 -0.03 -0.04 -0.06 0.05 -0.07 0.05 0.00 10 1 0.07 0.15 0.36 -0.04 0.03 -0.22 -0.07 -0.23 -0.23 11 1 -0.17 -0.07 0.01 0.04 -0.03 -0.23 0.19 0.14 0.23 12 1 -0.22 -0.11 -0.22 0.14 0.20 0.28 0.13 -0.09 0.00 13 6 -0.06 -0.01 -0.03 -0.04 -0.06 -0.05 0.07 -0.05 0.00 14 1 0.17 0.08 0.01 0.04 -0.03 0.23 -0.19 -0.14 0.23 15 1 -0.07 -0.15 0.36 -0.04 0.03 0.22 0.07 0.23 -0.23 16 1 0.22 0.11 -0.22 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 -- 1305.5293 1305.9402 1306.8253 Red. masses -- 2.0707 2.0678 2.0721 Frc consts -- 2.0794 2.0778 2.0849 IR Inten -- 1.1110 1.0553 1.1119 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 0.09 0.05 0.00 0.00 0.00 0.11 -0.05 0.05 0.00 6 1 -0.25 0.09 0.12 0.00 0.34 -0.09 0.11 -0.06 -0.01 7 1 0.09 -0.36 0.00 0.00 0.00 -0.29 -0.05 0.06 0.00 8 1 -0.25 0.09 -0.12 0.00 -0.34 -0.09 0.11 -0.06 0.00 9 6 0.08 0.05 -0.02 -0.01 -0.02 0.08 -0.07 0.08 -0.01 10 1 0.08 -0.02 0.26 -0.01 0.05 -0.20 -0.07 -0.31 -0.12 11 1 -0.20 -0.05 0.13 0.06 0.00 -0.20 0.18 0.17 0.25 12 1 -0.20 -0.12 -0.23 0.05 0.08 0.16 0.18 -0.22 -0.08 13 6 0.08 0.05 0.02 0.01 0.02 0.08 -0.07 0.08 0.01 14 1 -0.20 -0.05 -0.13 -0.06 -0.01 -0.19 0.18 0.17 -0.25 15 1 0.08 -0.02 -0.26 0.01 -0.05 -0.20 -0.07 -0.31 0.12 16 1 -0.20 -0.12 0.23 -0.05 -0.08 0.16 0.18 -0.22 0.08 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 -- 1451.5547 1454.0176 1454.3356 Red. masses -- 1.1457 1.1450 1.1450 Frc consts -- 1.4222 1.4263 1.4268 IR Inten -- 5.2599 5.1930 5.3442 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 0.03 -0.09 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 6 1 -0.24 0.41 -0.15 -0.04 0.03 0.00 -0.01 -0.02 0.01 7 1 0.01 0.50 0.00 0.01 0.02 0.00 0.00 0.00 0.03 8 1 -0.24 0.41 0.15 -0.04 0.03 0.00 0.01 0.02 0.01 9 6 -0.01 -0.01 -0.02 -0.01 -0.02 -0.04 0.03 0.04 0.06 10 1 -0.01 0.05 0.13 0.00 0.12 0.23 0.01 -0.21 -0.34 11 1 0.07 0.03 0.14 0.10 0.03 0.23 -0.21 -0.06 -0.34 12 1 0.09 0.08 0.08 0.10 0.17 0.13 -0.20 -0.28 -0.23 13 6 -0.01 -0.01 0.02 -0.01 -0.02 0.04 -0.03 -0.04 0.06 14 1 0.07 0.03 -0.14 0.09 0.03 -0.23 0.21 0.06 -0.34 15 1 -0.01 0.05 -0.13 0.00 0.12 -0.23 -0.01 0.21 -0.34 16 1 0.09 0.08 -0.08 0.10 0.17 -0.13 0.20 0.28 -0.23 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 -- 1485.6831 1486.2098 1486.7903 Red. masses -- 1.0440 1.0446 1.0438 Frc consts -- 1.3577 1.3594 1.3595 IR Inten -- 0.0044 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 0.00 0.03 0.03 0.01 0.00 0.00 0.00 0.01 6 1 0.26 -0.09 -0.03 -0.27 -0.20 0.24 0.09 -0.03 -0.01 7 1 0.00 0.00 -0.40 0.02 0.25 0.00 0.00 0.00 -0.14 8 1 -0.26 0.09 -0.04 -0.26 -0.20 -0.24 -0.09 0.03 -0.01 9 6 0.00 0.03 -0.02 -0.02 0.01 0.00 -0.03 0.00 0.01 10 1 0.00 -0.36 0.21 -0.01 -0.05 0.16 -0.02 0.16 0.15 11 1 -0.27 -0.08 -0.06 0.05 0.03 -0.18 0.27 0.10 -0.25 12 1 0.27 0.01 0.10 0.20 -0.16 -0.01 0.18 -0.27 -0.07 13 6 0.00 -0.03 -0.02 -0.02 0.01 0.00 0.03 0.00 0.01 14 1 0.27 0.08 -0.06 0.04 0.03 0.18 -0.27 -0.10 -0.25 15 1 0.00 0.36 0.21 -0.01 -0.06 -0.16 0.02 -0.16 0.15 16 1 -0.27 -0.01 0.10 0.21 -0.16 0.01 -0.18 0.27 -0.07 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 -- 1501.2739 1501.8194 1511.1603 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 0.00 0.00 -0.03 0.02 0.01 0.00 -0.02 0.06 0.00 6 1 -0.24 0.10 0.03 -0.19 -0.16 0.18 0.13 -0.23 0.10 7 1 0.00 0.00 0.37 0.01 0.19 0.00 -0.01 -0.27 0.00 8 1 0.24 -0.09 0.03 -0.19 -0.16 -0.18 0.13 -0.23 -0.10 9 6 -0.02 0.01 0.00 -0.01 -0.02 0.01 -0.02 -0.03 -0.05 10 1 -0.01 -0.07 0.23 0.00 0.33 -0.07 -0.02 0.14 0.25 11 1 0.05 0.03 -0.23 0.31 0.10 -0.06 0.14 0.04 0.24 12 1 0.28 -0.19 0.00 -0.10 -0.13 -0.11 0.15 0.19 0.15 13 6 0.02 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 0.05 14 1 -0.05 -0.03 -0.23 0.31 0.10 0.05 0.14 0.04 -0.24 15 1 0.01 0.07 0.23 0.00 0.33 0.07 -0.02 0.14 -0.25 16 1 -0.28 0.19 0.00 -0.11 -0.13 0.11 0.15 0.19 -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 -- 1530.2220 1531.2986 1532.5673 Red. masses -- 1.0587 1.0584 1.0583 Frc consts -- 1.4606 1.4623 1.4645 IR Inten -- 53.5921 53.6753 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 -0.02 0.00 0.00 0.00 0.00 -0.02 6 1 0.18 0.16 -0.18 0.14 0.15 -0.14 -0.28 0.13 0.03 7 1 0.00 -0.22 0.00 -0.01 -0.16 0.00 0.00 0.00 0.41 8 1 0.18 0.16 0.18 0.14 0.15 0.14 0.28 -0.14 0.03 9 6 -0.02 0.01 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 10 1 -0.01 0.03 0.29 0.00 0.31 -0.12 0.01 -0.21 0.04 11 1 0.13 0.05 -0.30 0.26 0.09 0.04 -0.20 -0.07 0.04 12 1 0.30 -0.27 -0.03 -0.19 -0.08 -0.11 0.08 0.11 0.09 13 6 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 14 1 0.13 0.05 0.30 0.27 0.09 -0.04 0.20 0.07 0.04 15 1 -0.01 0.03 -0.29 0.00 0.31 0.12 -0.01 0.21 0.04 16 1 0.30 -0.27 0.03 -0.19 -0.08 0.11 -0.08 -0.11 0.09 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 -- 3086.7712 3087.1318 3087.6342 Red. masses -- 1.0303 1.0303 1.0302 Frc consts -- 5.7841 5.7853 5.7868 IR Inten -- 1.0634 1.0587 1.0735 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 6 1 0.00 0.00 -0.01 -0.12 -0.16 -0.29 0.12 0.15 0.28 7 1 0.00 0.00 0.00 0.36 0.01 0.00 -0.33 -0.01 0.00 8 1 0.00 0.00 -0.01 -0.12 -0.16 0.29 0.12 0.15 -0.28 9 6 -0.01 -0.02 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 10 1 0.41 -0.01 -0.01 -0.29 0.00 0.01 -0.05 0.00 0.00 11 1 -0.14 0.39 -0.01 0.10 -0.27 0.01 0.02 -0.06 0.00 12 1 -0.14 -0.20 0.32 0.10 0.15 -0.24 0.02 0.03 -0.04 13 6 0.01 0.02 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 14 1 0.14 -0.39 -0.01 0.10 -0.27 -0.01 0.02 -0.06 0.00 15 1 -0.41 0.01 -0.01 -0.29 0.00 -0.01 -0.05 0.00 0.00 16 1 0.14 0.20 0.32 0.10 0.15 0.24 0.02 0.03 0.04 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 -- 3096.0051 3188.1330 3188.4290 Red. masses -- 1.0325 1.1090 1.1089 Frc consts -- 5.8311 6.6414 6.6420 IR Inten -- 0.0010 0.0003 0.0024 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 0.02 -0.04 -0.06 -0.09 0.16 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 -0.06 -0.09 -0.17 5 6 -0.01 0.02 0.00 0.00 0.00 -0.03 -0.06 -0.02 0.00 6 1 -0.10 -0.14 -0.25 0.09 0.12 0.21 0.09 0.12 0.23 7 1 0.30 0.01 0.00 0.00 0.00 0.00 0.55 0.01 0.00 8 1 -0.10 -0.14 0.25 -0.09 -0.12 0.21 0.09 0.12 -0.24 9 6 -0.01 -0.01 -0.02 0.03 -0.05 0.02 0.03 -0.01 -0.01 10 1 0.28 0.00 0.00 -0.31 0.00 0.01 -0.31 0.00 0.01 11 1 -0.10 0.26 0.00 -0.18 0.50 -0.01 -0.07 0.21 -0.01 12 1 -0.10 -0.14 0.22 0.09 0.10 -0.18 -0.03 -0.05 0.08 13 6 -0.01 -0.01 0.02 -0.03 0.05 0.02 0.03 -0.01 0.01 14 1 -0.10 0.26 0.00 0.18 -0.50 -0.01 -0.07 0.21 0.01 15 1 0.28 0.00 0.00 0.31 0.00 0.01 -0.30 0.00 -0.01 16 1 -0.10 -0.14 -0.23 -0.09 -0.10 -0.18 -0.02 -0.04 -0.06 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 -- 3188.4388 3189.3047 3189.7625 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 -0.12 0.21 0.08 0.11 -0.21 -0.15 -0.23 0.39 3 1 0.00 -0.01 0.00 -0.15 0.47 0.00 0.00 0.00 -0.01 4 1 0.08 0.12 0.20 0.08 0.11 0.21 0.15 0.23 0.39 5 6 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.06 6 1 0.06 0.08 0.14 0.05 0.06 0.12 -0.16 -0.21 -0.38 7 1 0.01 0.00 0.00 0.29 0.01 0.00 0.00 0.00 0.01 8 1 -0.06 -0.07 0.13 0.05 0.06 -0.12 0.16 0.21 -0.37 9 6 -0.05 -0.02 0.03 0.02 0.04 -0.03 0.02 -0.02 0.00 10 1 0.44 -0.01 -0.01 -0.15 0.01 0.00 -0.14 0.00 0.01 11 1 -0.01 0.01 0.00 0.09 -0.23 0.00 -0.06 0.16 -0.01 12 1 0.15 0.22 -0.36 -0.14 -0.20 0.33 0.02 0.01 -0.03 13 6 0.05 0.02 0.03 0.02 0.04 0.03 -0.02 0.02 0.00 14 1 0.01 0.00 0.00 0.09 -0.24 0.00 0.06 -0.16 -0.01 15 1 -0.45 0.01 -0.01 -0.15 0.01 0.00 0.14 0.00 0.01 16 1 -0.15 -0.23 -0.37 -0.14 -0.20 -0.32 -0.02 -0.01 -0.03 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 -- 3194.2580 3194.6289 3194.8500 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6657 6.6672 6.6680 IR Inten -- 0.7998 0.7884 0.7966 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 0.02 0.01 0.00 -0.05 -0.02 0.00 0.00 0.00 -0.06 6 1 -0.03 -0.03 -0.07 0.08 0.11 0.21 0.15 0.20 0.36 7 1 -0.18 0.00 0.00 0.49 0.01 0.00 0.00 0.00 -0.01 8 1 -0.03 -0.03 0.06 0.08 0.11 -0.21 -0.15 -0.20 0.36 9 6 0.04 -0.04 0.01 -0.03 -0.02 0.03 0.02 0.02 -0.02 10 1 -0.34 0.00 0.01 0.32 -0.01 0.00 -0.13 0.01 0.00 11 1 -0.16 0.44 -0.01 -0.03 0.06 0.00 0.05 -0.11 0.00 12 1 0.05 0.05 -0.10 0.13 0.18 -0.30 -0.09 -0.13 0.22 13 6 0.04 -0.04 -0.01 -0.03 -0.02 -0.03 -0.02 -0.02 -0.02 14 1 -0.16 0.44 0.01 -0.03 0.06 0.00 -0.05 0.11 0.00 15 1 -0.34 0.00 -0.01 0.32 -0.01 0.00 0.13 -0.01 0.00 16 1 0.05 0.05 0.10 0.13 0.18 0.30 0.09 0.13 0.22 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 -- 390.84148 390.88638 390.96488 X -0.36268 -0.00702 0.93189 Y 0.93183 0.01049 0.36274 Z -0.01232 0.99992 0.00273 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) 102.91633 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 258.80 401.22 411.07 421.69 515.37 (Kelvin) 517.50 651.27 653.23 654.36 1058.23 1350.53 1350.99 1351.84 1546.56 1547.25 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 2201.65 2203.19 2205.02 4441.17 4441.69 4442.41 4454.46 4587.01 4587.43 4587.45 4588.69 4589.35 4595.82 4596.35 4596.67 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 0.766201D-62 -62.115657 -143.026587 Total V=0 0.210109D+14 13.322445 30.676063 Vib (Bot) 0.349338D-74 -74.456754 -171.443013 Vib (Bot) 1 0.111667D+01 0.047923 0.110347 Vib (Bot) 2 0.689870D+00 -0.161233 -0.371252 Vib (Bot) 3 0.670889D+00 -0.173349 -0.399152 Vib (Bot) 4 0.651365D+00 -0.186176 -0.428686 Vib (Bot) 5 0.512311D+00 -0.290467 -0.668824 Vib (Bot) 6 0.509705D+00 -0.292681 -0.673923 Vib (Bot) 7 0.378029D+00 -0.422475 -0.972784 Vib (Bot) 8 0.376473D+00 -0.424266 -0.976908 Vib (Bot) 9 0.375586D+00 -0.425291 -0.979268 Vib (V=0) 0.957962D+01 0.981348 2.259638 Vib (V=0) 1 0.172350D+01 0.236410 0.544355 Vib (V=0) 2 0.135201D+01 0.130980 0.301592 Vib (V=0) 3 0.133671D+01 0.126039 0.290215 Vib (V=0) 4 0.132114D+01 0.120950 0.278497 Vib (V=0) 5 0.121586D+01 0.084885 0.195456 Vib (V=0) 6 0.121400D+01 0.084220 0.193923 Vib (V=0) 7 0.112682D+01 0.051855 0.119401 Vib (V=0) 8 0.112589D+01 0.051494 0.118570 Vib (V=0) 9 0.112535D+01 0.051288 0.118096 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874865D+05 4.941941 11.379239 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054697 -0.000002809 0.000000097 2 1 -0.000000357 0.000008212 -0.000016785 3 1 -0.000000516 -0.000025354 -0.000002388 4 1 0.000000328 0.000003803 0.000019187 5 6 -0.000020007 0.000071962 -0.000001255 6 1 0.000010903 0.000003318 0.000016158 7 1 -0.000015378 -0.000005311 -0.000000626 8 1 0.000012482 0.000004047 -0.000016773 9 6 -0.000021556 -0.000030800 -0.000055005 10 1 -0.000019677 0.000004387 0.000006645 11 1 0.000008354 -0.000017394 0.000004002 12 1 0.000007320 0.000013685 -0.000011413 13 6 -0.000021638 -0.000030283 0.000055576 14 1 0.000006885 -0.000016443 -0.000003914 15 1 -0.000019458 0.000005283 -0.000005772 16 1 0.000008432 0.000013669 0.000012811 17 7 0.000009185 0.000000028 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071962 RMS 0.000020992 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 0.94110 0.94119 Angle between quadratic step and forces= 68.79 degrees. Linear search not attempted -- first point. TrRot= -0.000011 0.000010 0.000000 0.000002 0.000000 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.20749 0.00005 0.00000 0.00021 0.00021 -5.20728 Y1 -3.22859 0.00000 0.00000 -0.00007 -0.00008 -3.22867 Z1 0.08458 0.00000 0.00000 0.00000 0.00000 0.08458 X2 -5.87403 0.00000 0.00000 0.00012 0.00012 -5.87391 Y2 -4.20407 0.00001 0.00000 0.00062 0.00061 -4.20346 Z2 1.77230 -0.00002 0.00000 0.00030 0.00030 1.77261 X3 -5.87274 0.00000 0.00000 0.00002 0.00001 -5.87273 Y3 -1.27880 -0.00003 0.00000 -0.00020 -0.00021 -1.27901 Z3 0.08562 0.00000 0.00000 -0.00080 -0.00080 0.08482 X4 -5.87408 0.00000 0.00000 0.00013 0.00013 -5.87395 Y4 -4.20230 0.00000 0.00000 -0.00076 -0.00077 -4.20307 Z4 -1.60413 0.00002 0.00000 0.00048 0.00048 -1.60365 X5 -1.40413 -0.00002 0.00000 -0.00006 -0.00005 -1.40418 Y5 -5.91890 0.00007 0.00000 0.00028 0.00029 -5.91861 Z5 0.08431 0.00000 0.00000 -0.00008 -0.00008 0.08422 X6 -2.10075 0.00001 0.00000 -0.00005 -0.00004 -2.10078 Y6 -6.87264 0.00000 0.00000 0.00019 0.00019 -6.87245 Z6 -1.60375 0.00002 0.00000 0.00002 0.00002 -1.60373 X7 0.65590 -0.00002 0.00000 -0.00010 -0.00009 0.65581 Y7 -5.89753 -0.00001 0.00000 0.00012 0.00013 -5.89739 Z7 0.08441 0.00000 0.00000 -0.00019 -0.00019 0.08422 X8 -2.10091 0.00001 0.00000 0.00013 0.00015 -2.10077 Y8 -6.87300 0.00000 0.00000 0.00014 0.00014 -6.87286 Z8 1.77209 -0.00002 0.00000 -0.00014 -0.00014 1.77195 X9 -1.40451 -0.00002 0.00000 -0.00008 -0.00009 -1.40460 Y9 -1.88453 -0.00003 0.00000 -0.00016 -0.00016 -1.88469 Z9 2.41389 -0.00006 0.00000 -0.00018 -0.00018 2.41371 X10 0.65557 -0.00002 0.00000 -0.00013 -0.00013 0.65544 Y10 -1.89455 0.00000 0.00000 -0.00043 -0.00041 -1.89496 Z10 2.39654 0.00001 0.00000 0.00017 0.00017 2.39671 X11 -2.10154 0.00001 0.00000 0.00033 0.00032 -2.10122 Y11 0.05414 -0.00002 0.00000 -0.00007 -0.00007 0.05407 Z11 2.39508 0.00000 0.00000 -0.00022 -0.00022 2.39487 X12 -2.10166 0.00001 0.00000 -0.00033 -0.00033 -2.10199 Y12 -2.86967 0.00001 0.00000 0.00016 0.00016 -2.86951 Z12 4.08353 -0.00001 0.00000 -0.00015 -0.00015 4.08339 X13 -1.40456 -0.00002 0.00000 -0.00008 -0.00008 -1.40465 Y13 -1.88411 -0.00003 0.00000 -0.00003 -0.00002 -1.88413 Z13 -2.24457 0.00006 0.00000 0.00026 0.00026 -2.24431 X14 -2.10143 0.00001 0.00000 0.00018 0.00017 -2.10126 Y14 0.05461 -0.00002 0.00000 0.00001 0.00002 0.05463 Z14 -2.22531 0.00000 0.00000 0.00033 0.00033 -2.22498 X15 0.65552 -0.00002 0.00000 -0.00012 -0.00013 0.65539 Y15 -1.89429 0.00001 0.00000 -0.00014 -0.00013 -1.89441 Z15 -2.22737 -0.00001 0.00000 0.00001 0.00001 -2.22736 X16 -2.10190 0.00001 0.00000 -0.00018 -0.00018 -2.10209 Y16 -2.86884 0.00001 0.00000 0.00029 0.00029 -2.86855 Z16 -3.91438 0.00001 0.00000 0.00018 0.00018 -3.91420 X17 -2.35486 0.00001 0.00000 0.00001 0.00001 -2.35485 Y17 -3.22927 0.00000 0.00000 0.00001 0.00001 -3.22926 Z17 0.08455 0.00000 0.00000 0.00000 0.00000 0.08455 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 13:34:31 2013.