Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3736. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Dec-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\I ONIC\KL1111_NME3CH2CN_FREQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 nosymm ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------- NMe3CH2CN FREQ -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -3.59308 0.04932 0.01948 H -3.96094 1.07488 0.03588 H -3.94381 -0.4638 -0.87652 H -3.92387 -0.4842 0.91025 C -1.57236 0.76375 1.25692 H -1.93789 0.21792 2.1264 H -0.48199 0.7602 1.24343 H -1.94664 1.78704 1.26941 C -1.55745 -1.3503 -0.02181 H -1.92876 -1.84543 -0.91953 H -0.46729 -1.32884 -0.02455 H -1.91673 -1.87103 0.86544 C -1.57004 0.78663 -1.23496 H -0.4773 0.74796 -1.21961 H -1.92871 0.23489 -2.10833 C -2.02873 2.17169 -1.28549 N -2.40429 3.26861 -1.30545 N -2.0793 0.06797 0.01161 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 -3.593081 0.049317 0.019477 2 1 0 -3.960942 1.074880 0.035877 3 1 0 -3.943812 -0.463795 -0.876520 4 1 0 -3.923873 -0.484195 0.910245 5 6 0 -1.572359 0.763751 1.256923 6 1 0 -1.937888 0.217922 2.126395 7 1 0 -0.481994 0.760198 1.243426 8 1 0 -1.946644 1.787043 1.269405 9 6 0 -1.557454 -1.350304 -0.021810 10 1 0 -1.928764 -1.845434 -0.919526 11 1 0 -0.467285 -1.328839 -0.024550 12 1 0 -1.916728 -1.871028 0.865443 13 6 0 -1.570040 0.786632 -1.234964 14 1 0 -0.477304 0.747962 -1.219607 15 1 0 -1.928705 0.234891 -2.108325 16 6 0 -2.028730 2.171686 -1.285485 17 7 0 -2.404292 3.268613 -1.305451 18 7 0 -2.079300 0.067967 0.011614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089665 0.000000 3 H 1.090462 1.788933 0.000000 4 H 1.089737 1.787906 1.786993 0.000000 5 C 2.474875 2.700571 3.417929 2.684618 0.000000 6 H 2.684622 3.032720 3.675047 2.432309 1.089735 7 H 3.417933 3.695981 4.239872 3.675058 1.090454 8 H 2.700512 2.467015 3.695936 3.032648 1.089666 9 C 2.470713 3.414908 2.685355 2.686784 2.470751 10 H 2.691052 3.683853 2.443603 3.030098 3.416402 11 H 3.416409 4.241127 3.682444 3.679031 2.691151 12 H 2.685804 3.680403 3.020564 2.440070 2.685872 13 C 2.491977 2.722965 2.706814 3.428914 2.491993 14 H 3.425128 3.717371 3.688189 4.234775 2.707877 15 H 2.707790 3.071347 2.462958 3.689112 3.425138 16 C 2.941865 2.585039 3.283375 3.932747 2.941835 17 N 3.678657 3.005792 4.060169 4.615409 3.678615 18 N 1.513916 2.134254 2.132594 2.124822 1.513902 6 7 8 9 10 6 H 0.000000 7 H 1.786988 0.000000 8 H 1.787918 1.788934 0.000000 9 C 2.686791 2.685452 3.414916 0.000000 10 H 3.679016 3.682502 4.241064 1.090376 0.000000 11 H 3.030133 2.443779 3.683958 1.090384 1.789909 12 H 2.440115 3.020709 3.680430 1.089701 1.785193 13 C 3.428918 2.706836 2.722961 2.457315 2.675062 14 H 3.689170 2.463068 3.071454 2.646538 2.987053 15 H 4.234764 3.688246 3.717332 2.646548 2.396037 16 C 3.932731 3.283303 2.584986 3.771391 4.034993 17 N 4.615389 4.060068 3.005724 4.868189 5.150587 18 N 2.124802 2.132588 2.134211 1.511599 2.133257 11 12 13 14 15 11 H 0.000000 12 H 1.785201 0.000000 13 C 2.675143 3.405152 0.000000 14 H 2.396114 3.643965 1.093528 0.000000 15 H 2.987159 3.643945 1.093535 1.777534 0.000000 16 C 4.035064 4.580674 1.459905 2.106716 2.106714 17 N 5.150657 5.600572 2.619384 3.174009 3.173997 18 N 2.133300 2.124889 1.526362 2.131828 2.131826 16 17 18 16 C 0.000000 17 N 1.159610 0.000000 18 N 2.471974 3.476264 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4767085 1.7563947 1.7396827 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9058068526 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393761979 A.U. after 15 cycles NFock= 15 Conv=0.58D-09 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 160 NOA= 27 NOB= 27 NVA= 133 NVB= 133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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=85047389. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.30D-15 1.75D-09 XBig12= 5.26D+01 3.60D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.30D-15 1.75D-09 XBig12= 7.18D+00 6.59D-01. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 6.89D-02 5.43D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 9.18D-05 1.30D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 8.06D-08 5.02D-05. 21 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 7.63D-11 1.96D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 6.44D-14 6.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 294 with 57 vectors. Isotropic polarizability for W= 0.000000 59.10 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 -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21470 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74401 -0.72368 Alpha occ. eigenvalues -- -0.71781 -0.66917 -0.65224 -0.61721 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14117 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07108 -0.06115 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02098 -0.02023 -0.01672 0.00412 0.01292 Alpha virt. eigenvalues -- 0.02380 0.03356 0.03897 0.17189 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28844 0.29389 0.34992 0.36061 Alpha virt. eigenvalues -- 0.39367 0.41895 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57854 0.58818 Alpha virt. eigenvalues -- 0.60940 0.61922 0.63651 0.64206 0.66896 Alpha virt. eigenvalues -- 0.68195 0.68248 0.69545 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74516 0.77622 0.77826 0.80148 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99768 1.02748 1.09795 Alpha virt. eigenvalues -- 1.24654 1.25283 1.26096 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30691 1.34490 1.37104 1.45170 1.52360 Alpha virt. eigenvalues -- 1.55029 1.60006 1.60936 1.61380 1.63368 Alpha virt. eigenvalues -- 1.65756 1.66702 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82006 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86019 1.86805 1.89076 1.89091 1.90518 Alpha virt. eigenvalues -- 1.90877 1.92030 1.94658 1.97167 2.07532 Alpha virt. eigenvalues -- 2.10269 2.11242 2.16831 2.20413 2.21350 Alpha virt. eigenvalues -- 2.31450 2.38769 2.40796 2.43291 2.43652 Alpha virt. eigenvalues -- 2.45537 2.46556 2.47903 2.49435 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67452 2.71157 Alpha virt. eigenvalues -- 2.71235 2.73174 2.76834 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99814 3.03127 3.03351 3.15006 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21974 3.22346 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31096 3.90479 3.97322 4.09730 4.30694 Alpha virt. eigenvalues -- 4.32288 4.33552 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953269 0.387881 0.388588 0.389952 -0.044242 -0.003286 2 H 0.387881 0.469169 -0.021643 -0.020524 -0.002683 -0.000363 3 H 0.388588 -0.021643 0.497751 -0.022773 0.003663 0.000030 4 H 0.389952 -0.020524 -0.022773 0.490769 -0.003285 0.003274 5 C -0.044242 -0.002683 0.003663 -0.003285 4.953246 0.389953 6 H -0.003286 -0.000363 0.000030 0.003274 0.389953 0.490772 7 H 0.003663 0.000029 -0.000188 0.000030 0.388590 -0.022773 8 H -0.002683 0.002660 0.000029 -0.000363 0.387882 -0.020524 9 C -0.043516 0.003515 -0.002728 -0.002942 -0.043512 -0.002942 10 H -0.002932 0.000025 0.003107 -0.000404 0.003738 0.000032 11 H 0.003738 -0.000174 0.000011 0.000032 -0.002931 -0.000404 12 H -0.003012 -0.000007 -0.000379 0.002967 -0.003012 0.002967 13 C -0.042357 -0.006126 -0.001305 0.003877 -0.042356 0.003877 14 H 0.003579 0.000103 0.000016 -0.000144 -0.002918 -0.000047 15 H -0.002918 -0.000257 0.003120 -0.000047 0.003578 -0.000144 16 C -0.005726 0.009687 -0.001203 0.000176 -0.005727 0.000176 17 N -0.001584 0.002227 -0.000019 0.000025 -0.001584 0.000025 18 N 0.229820 -0.027984 -0.029744 -0.028144 0.229817 -0.028144 7 8 9 10 11 12 1 C 0.003663 -0.002683 -0.043516 -0.002932 0.003738 -0.003012 2 H 0.000029 0.002660 0.003515 0.000025 -0.000174 -0.000007 3 H -0.000188 0.000029 -0.002728 0.003107 0.000011 -0.000379 4 H 0.000030 -0.000363 -0.002942 -0.000404 0.000032 0.002967 5 C 0.388590 0.387882 -0.043512 0.003738 -0.002931 -0.003012 6 H -0.022773 -0.020524 -0.002942 0.000032 -0.000404 0.002967 7 H 0.497748 -0.021643 -0.002728 0.000011 0.003106 -0.000379 8 H -0.021643 0.469175 0.003516 -0.000174 0.000025 -0.000007 9 C -0.002728 0.003516 4.926297 0.389360 0.389359 0.391932 10 H 0.000011 -0.000174 0.389360 0.495957 -0.023094 -0.022245 11 H 0.003106 0.000025 0.389359 -0.023094 0.495949 -0.022245 12 H -0.000379 -0.000007 0.391932 -0.022245 -0.022245 0.488279 13 C -0.001304 -0.006127 -0.045874 -0.003097 -0.003097 0.003616 14 H 0.003119 -0.000257 -0.002245 -0.000470 0.003453 -0.000018 15 H 0.000016 0.000103 -0.002246 0.003454 -0.000470 -0.000018 16 C -0.001203 0.009688 0.004181 0.000126 0.000126 -0.000216 17 N -0.000019 0.002228 -0.000043 0.000001 0.000001 0.000000 18 N -0.029743 -0.027987 0.234962 -0.028729 -0.028728 -0.028047 13 14 15 16 17 18 1 C -0.042357 0.003579 -0.002918 -0.005726 -0.001584 0.229820 2 H -0.006126 0.000103 -0.000257 0.009687 0.002227 -0.027984 3 H -0.001305 0.000016 0.003120 -0.001203 -0.000019 -0.029744 4 H 0.003877 -0.000144 -0.000047 0.000176 0.000025 -0.028144 5 C -0.042356 -0.002918 0.003578 -0.005727 -0.001584 0.229817 6 H 0.003877 -0.000047 -0.000144 0.000176 0.000025 -0.028144 7 H -0.001304 0.003119 0.000016 -0.001203 -0.000019 -0.029743 8 H -0.006127 -0.000257 0.000103 0.009688 0.002228 -0.027987 9 C -0.045874 -0.002245 -0.002246 0.004181 -0.000043 0.234962 10 H -0.003097 -0.000470 0.003454 0.000126 0.000001 -0.028729 11 H -0.003097 0.003453 -0.000470 0.000126 0.000001 -0.028728 12 H 0.003616 -0.000018 -0.000018 -0.000216 0.000000 -0.028047 13 C 5.056396 0.386245 0.386245 0.258831 -0.080159 0.221238 14 H 0.386245 0.471655 -0.020931 -0.029259 -0.000374 -0.031021 15 H 0.386245 -0.020931 0.471658 -0.029260 -0.000374 -0.031021 16 C 0.258831 -0.029259 -0.029260 4.680702 0.792320 -0.037540 17 N -0.080159 -0.000374 -0.000374 0.792320 6.682900 -0.001096 18 N 0.221238 -0.031021 -0.031021 -0.037540 -0.001096 6.853248 Mulliken charges: 1 1 C -0.208233 2 H 0.204464 3 H 0.183667 4 H 0.187524 5 C -0.208217 6 H 0.187521 7 H 0.183669 8 H 0.204460 9 C -0.194346 10 H 0.185335 11 H 0.185341 12 H 0.189823 13 C -0.088521 14 H 0.219513 15 H 0.219512 16 C 0.354121 17 N -0.394474 18 N -0.411160 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367423 5 C 0.367432 9 C 0.366154 13 C 0.350504 16 C 0.354121 17 N -0.394474 18 N -0.411160 APT charges: 1 1 C 0.163498 2 H 0.072388 3 H 0.053178 4 H 0.059290 5 C 0.163501 6 H 0.059291 7 H 0.053179 8 H 0.072385 9 C 0.196380 10 H 0.054111 11 H 0.054116 12 H 0.057163 13 C 0.364648 14 H 0.057255 15 H 0.057253 16 C -0.058241 17 N -0.117197 18 N -0.362196 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.348354 5 C 0.348355 9 C 0.361770 13 C 0.479156 16 C -0.058241 17 N -0.117197 18 N -0.362196 Electronic spatial extent (au): = 1773.4152 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.1918 Y= -2.2522 Z= 0.2452 Tot= 9.4669 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0764 YY= -45.8788 ZZ= -34.4932 XY= 6.6174 XZ= -1.7191 YZ= 3.2286 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.4064 YY= -13.3960 ZZ= -2.0104 XY= 6.6174 XZ= -1.7191 YZ= 3.2286 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 186.3525 YYY= -129.1462 ZZZ= 35.8474 XYY= 103.7494 XXY= -46.7463 XXZ= 18.0908 XZZ= 75.4613 YZZ= -31.3512 YYZ= 26.2361 XYZ= -9.3191 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1043.4316 YYYY= -809.6472 ZZZZ= -272.8157 XXXY= 243.3513 XXXZ= -100.2440 YYYX= 301.9494 YYYZ= 158.4112 ZZZX= -82.5866 ZZZY= 109.9543 XXYY= -378.0288 XXZZ= -244.0868 YYZZ= -171.2835 XXYZ= 60.6169 YYXZ= -64.8808 ZZXY= 78.8259 N-N= 3.159058068526D+02 E-N=-1.330070586458D+03 KE= 3.033943361315D+02 Exact polarizability: 53.449 -3.739 69.792 0.341 -3.972 54.073 Approx polarizability: 75.921 -9.961 104.904 -0.064 -2.522 73.921 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 --- -4.9123 -1.8498 0.0009 0.0009 0.0010 5.0556 Low frequencies --- 91.6371 153.9755 211.4780 Diagonal vibrational polarizability: 16.2463934 5.2017618 13.6993981 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 -- 91.6371 153.9754 211.4778 Red. masses -- 3.0685 5.3735 1.0714 Frc consts -- 0.0152 0.0751 0.0282 IR Inten -- 6.1782 8.5432 0.3747 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.16 -0.02 0.03 0.14 -0.14 0.00 0.03 0.01 2 1 0.13 0.19 0.15 0.10 0.17 -0.27 0.02 0.04 -0.30 3 1 0.02 0.35 -0.12 0.04 0.07 -0.10 0.00 -0.24 0.16 4 1 -0.03 0.03 -0.12 -0.05 0.27 -0.09 -0.01 0.31 0.17 5 6 0.07 -0.12 0.09 0.04 0.15 -0.13 0.02 -0.02 0.01 6 1 -0.10 -0.07 0.04 -0.03 0.28 -0.08 0.28 -0.21 0.00 7 1 0.07 -0.32 0.17 0.04 0.06 -0.10 0.02 0.24 -0.15 8 1 0.26 -0.05 0.09 0.11 0.17 -0.27 -0.22 -0.11 0.18 9 6 -0.10 -0.03 -0.06 -0.07 0.00 0.12 -0.02 -0.01 -0.01 10 1 -0.21 0.03 -0.05 -0.07 -0.09 0.17 0.26 0.12 -0.20 11 1 -0.10 -0.14 -0.14 -0.07 -0.09 0.17 -0.02 -0.03 0.34 12 1 -0.09 -0.03 -0.05 -0.15 0.13 0.17 -0.32 -0.12 -0.20 13 6 0.16 0.06 0.10 0.10 -0.09 -0.12 0.01 0.00 0.01 14 1 0.16 0.18 0.26 0.10 -0.11 -0.09 0.01 -0.02 0.00 15 1 0.35 0.00 0.05 0.09 -0.11 -0.10 -0.01 0.02 0.01 16 6 -0.02 -0.01 -0.01 0.06 -0.10 -0.04 0.02 0.01 0.01 17 7 -0.21 -0.07 -0.13 -0.17 -0.17 0.38 -0.04 -0.01 -0.02 18 7 0.04 0.02 0.03 0.03 0.03 -0.07 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 284.7439 285.8313 328.0244 Red. masses -- 1.0425 1.0472 2.9737 Frc consts -- 0.0498 0.0504 0.1885 IR Inten -- 0.0860 0.0604 0.7234 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.02 0.00 -0.03 0.07 0.16 2 1 0.01 0.00 0.30 0.01 0.02 0.38 0.01 0.08 0.13 3 1 -0.01 0.25 -0.12 -0.02 0.36 -0.18 -0.17 0.00 0.25 4 1 0.01 -0.24 -0.13 0.00 -0.30 -0.19 0.08 0.16 0.25 5 6 0.01 0.01 0.00 -0.01 0.02 0.00 -0.15 0.02 0.08 6 1 -0.16 0.13 0.00 0.34 -0.22 -0.01 -0.31 0.02 0.02 7 1 0.01 -0.18 0.09 -0.01 0.41 -0.20 -0.15 0.00 0.26 8 1 0.18 0.07 -0.11 -0.37 -0.11 0.20 -0.14 0.03 0.03 9 6 0.02 0.01 0.01 -0.01 0.01 0.00 0.09 0.10 -0.20 10 1 0.39 0.13 -0.21 -0.04 0.00 0.02 0.09 0.22 -0.26 11 1 0.02 0.01 0.46 -0.01 0.01 -0.04 0.08 0.21 -0.27 12 1 -0.35 -0.12 -0.21 0.03 0.02 0.02 0.20 -0.10 -0.27 13 6 -0.03 -0.01 -0.02 0.01 -0.02 0.00 0.04 -0.06 -0.02 14 1 -0.03 -0.02 -0.06 0.01 -0.03 0.01 0.03 -0.13 0.02 15 1 -0.07 -0.02 0.00 0.02 -0.03 0.00 0.03 -0.13 0.02 16 6 -0.02 -0.01 -0.01 0.02 -0.02 -0.01 0.11 -0.07 -0.13 17 7 0.01 0.00 0.01 0.00 -0.03 0.01 0.00 -0.11 0.06 18 7 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.04 0.02 7 8 9 A A A Frequencies -- 352.3894 378.0499 416.8447 Red. masses -- 2.8643 2.6727 3.5630 Frc consts -- 0.2096 0.2251 0.3648 IR Inten -- 0.0364 0.0469 0.3601 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.17 -0.11 0.02 -0.04 0.03 0.01 -0.14 0.08 2 1 0.17 0.22 -0.21 -0.04 -0.06 -0.01 -0.18 -0.21 0.16 3 1 0.05 0.17 -0.12 0.02 -0.11 0.07 0.00 -0.19 0.11 4 1 -0.16 0.27 -0.11 0.07 -0.01 0.07 0.21 -0.23 0.10 5 6 0.00 -0.16 0.12 0.01 0.05 -0.02 0.00 -0.15 0.07 6 1 -0.01 -0.33 0.01 0.08 0.06 0.02 -0.04 -0.32 -0.05 7 1 0.00 -0.15 0.15 0.01 0.12 -0.05 0.00 -0.19 0.11 8 1 -0.01 -0.16 0.31 -0.05 0.03 -0.04 0.03 -0.14 0.29 9 6 0.13 0.04 0.08 -0.06 -0.02 -0.04 -0.09 0.04 0.13 10 1 0.16 -0.07 0.13 -0.06 0.06 -0.09 -0.09 -0.08 0.20 11 1 0.13 0.17 0.05 -0.06 -0.10 0.01 -0.09 -0.08 0.20 12 1 0.21 0.08 0.13 -0.15 -0.05 -0.09 -0.19 0.22 0.19 13 6 -0.11 -0.04 -0.07 0.08 0.03 0.05 0.06 0.07 -0.13 14 1 -0.10 0.03 -0.21 0.10 0.44 0.40 0.05 0.00 -0.09 15 1 -0.19 -0.14 0.03 0.57 -0.20 0.00 0.05 0.00 -0.08 16 6 -0.16 -0.06 -0.10 -0.26 -0.09 -0.16 0.13 0.12 -0.27 17 7 0.06 0.02 0.04 0.13 0.05 0.08 -0.06 0.07 0.06 18 7 0.02 0.01 0.01 0.01 0.00 0.01 0.00 0.07 -0.04 10 11 12 A A A Frequencies -- 435.6184 443.3646 570.7552 Red. masses -- 2.6576 2.2925 4.0915 Frc consts -- 0.2971 0.2655 0.7853 IR Inten -- 0.9321 0.0327 1.7402 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.09 0.12 0.16 -0.05 -0.06 -0.07 0.03 -0.03 2 1 0.29 0.15 0.20 0.05 -0.09 -0.11 0.14 0.11 -0.11 3 1 -0.16 0.16 0.19 0.31 -0.08 -0.10 0.00 0.13 -0.12 4 1 0.19 0.16 0.19 0.08 -0.08 -0.11 -0.36 0.10 -0.10 5 6 -0.18 -0.01 -0.06 -0.02 0.10 0.15 0.03 0.07 0.03 6 1 -0.29 -0.01 -0.11 -0.10 0.08 0.10 0.15 0.28 0.21 7 1 -0.17 0.15 0.18 -0.02 0.18 0.28 0.03 0.14 -0.09 8 1 -0.33 -0.07 -0.18 -0.12 0.07 0.07 -0.01 0.06 -0.20 9 6 0.02 -0.16 0.06 -0.12 -0.04 -0.07 0.10 -0.25 -0.02 10 1 0.01 -0.24 0.10 -0.30 0.15 -0.10 0.09 -0.14 -0.08 11 1 0.03 -0.23 0.11 -0.11 -0.30 -0.15 0.10 -0.14 -0.08 12 1 -0.06 -0.02 0.11 -0.20 -0.07 -0.12 0.17 -0.37 -0.07 13 6 0.03 0.04 -0.08 -0.07 -0.02 -0.04 -0.06 0.01 0.09 14 1 0.04 0.10 -0.11 -0.07 -0.10 -0.34 -0.07 -0.07 0.12 15 1 0.03 0.10 -0.11 -0.35 -0.04 0.08 -0.04 -0.06 0.13 16 6 -0.05 0.05 0.05 -0.03 -0.01 -0.02 0.11 0.15 -0.27 17 7 -0.01 0.07 -0.02 0.00 0.00 0.00 -0.07 0.12 0.05 18 7 0.09 -0.09 -0.09 0.12 0.04 0.07 -0.04 -0.14 0.15 13 14 15 A A A Frequencies -- 745.7344 895.2240 911.6852 Red. masses -- 4.2057 3.2351 2.6637 Frc consts -- 1.3780 1.5276 1.3044 IR Inten -- 0.2521 28.0642 19.5205 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.01 0.00 -0.05 0.04 -0.03 0.19 -0.01 -0.02 2 1 0.29 0.01 -0.03 -0.28 -0.05 0.07 0.24 0.00 0.03 3 1 0.30 0.03 -0.02 -0.13 -0.08 0.06 -0.05 0.04 0.04 4 1 0.16 0.03 -0.03 0.31 -0.05 0.05 0.17 0.05 0.01 5 6 -0.10 -0.13 -0.23 0.03 0.06 0.02 0.04 0.09 0.16 6 1 -0.04 -0.04 -0.16 -0.12 -0.20 -0.22 0.09 0.04 0.15 7 1 -0.10 -0.11 -0.26 0.03 -0.02 0.16 0.03 -0.05 -0.05 8 1 -0.07 -0.12 -0.26 0.06 0.07 0.28 0.11 0.12 0.18 9 6 -0.06 0.14 0.01 0.08 -0.17 -0.04 -0.04 -0.01 -0.02 10 1 -0.06 0.15 0.01 0.03 -0.32 0.06 0.16 -0.24 0.01 11 1 -0.06 0.15 0.01 0.09 -0.31 0.10 -0.05 0.28 0.05 12 1 -0.05 0.14 0.01 -0.14 0.22 0.09 0.07 0.02 0.04 13 6 -0.14 -0.04 0.26 -0.14 0.03 0.22 -0.12 -0.04 -0.07 14 1 -0.15 -0.13 0.27 -0.14 0.04 0.13 -0.12 0.11 0.47 15 1 -0.11 -0.11 0.29 -0.08 0.07 0.17 0.39 -0.01 -0.30 16 6 0.05 0.03 -0.10 0.04 -0.03 -0.04 0.05 0.02 0.03 17 7 -0.02 0.01 0.02 0.02 -0.07 0.01 -0.01 0.00 -0.01 18 7 -0.02 -0.01 0.05 0.05 0.18 -0.18 -0.17 -0.06 -0.11 16 17 18 A A A Frequencies -- 963.2525 990.4258 1008.2197 Red. masses -- 2.9035 2.9478 1.5841 Frc consts -- 1.5873 1.7037 0.9487 IR Inten -- 14.4188 20.3639 2.1765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.05 -0.03 -0.02 -0.04 0.01 0.05 0.00 -0.04 2 1 0.28 0.08 0.05 0.26 0.06 -0.03 0.00 -0.02 0.12 3 1 -0.40 0.08 0.01 -0.09 0.09 -0.04 -0.22 -0.04 0.08 4 1 -0.05 0.09 0.07 -0.23 0.08 0.01 0.30 0.02 0.06 5 6 0.09 0.01 0.09 0.02 -0.03 0.03 -0.02 0.01 0.06 6 1 -0.08 0.08 0.05 0.04 0.18 0.17 0.15 0.14 0.22 7 1 0.09 0.25 0.31 0.02 0.12 0.02 -0.03 -0.05 -0.23 8 1 -0.17 -0.08 -0.23 -0.09 -0.06 -0.24 0.09 0.05 -0.06 9 6 -0.04 0.18 -0.04 -0.02 0.06 -0.01 -0.04 -0.01 -0.02 10 1 -0.03 -0.08 0.09 -0.03 -0.07 0.07 0.14 -0.20 0.01 11 1 -0.03 -0.07 0.10 -0.01 -0.06 0.08 -0.04 0.23 0.05 12 1 -0.18 0.42 0.04 -0.10 0.21 0.05 0.09 0.03 0.05 13 6 -0.01 -0.14 0.10 -0.11 0.30 0.01 0.13 0.05 0.08 14 1 -0.01 -0.16 0.05 -0.10 0.46 -0.10 0.12 -0.30 -0.38 15 1 0.04 -0.14 0.08 -0.10 0.46 -0.10 -0.41 0.20 0.20 16 6 0.00 0.05 -0.02 0.06 -0.10 -0.05 -0.07 -0.02 -0.04 17 7 -0.03 0.08 0.00 0.05 -0.17 0.01 0.01 0.00 0.01 18 7 0.13 -0.15 -0.13 0.03 -0.10 0.01 -0.07 -0.03 -0.04 19 20 21 A A A Frequencies -- 1077.8830 1139.5748 1139.9766 Red. masses -- 1.1928 1.3169 1.3262 Frc consts -- 0.8165 1.0076 1.0154 IR Inten -- 0.0079 0.1672 1.0050 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.04 -0.02 0.06 -0.06 0.01 -0.01 0.07 2 1 -0.36 -0.06 -0.09 -0.27 -0.04 0.14 0.07 0.01 -0.15 3 1 0.38 -0.10 -0.01 -0.14 -0.14 0.10 0.27 0.08 -0.08 4 1 0.00 -0.15 -0.09 0.42 -0.05 0.03 -0.35 -0.01 -0.06 5 6 0.06 -0.04 0.00 -0.05 -0.08 0.04 -0.05 -0.02 0.02 6 1 -0.14 0.10 0.00 0.19 0.28 0.37 0.12 0.10 0.16 7 1 0.07 0.26 0.28 -0.05 0.06 -0.27 -0.05 -0.06 -0.22 8 1 -0.22 -0.14 -0.27 0.03 -0.05 -0.32 0.09 0.03 -0.04 9 6 -0.06 -0.02 -0.04 0.03 0.01 0.00 0.06 0.00 -0.10 10 1 0.23 -0.31 0.00 -0.06 0.03 0.02 -0.05 -0.34 0.13 11 1 -0.07 0.37 0.10 0.03 -0.13 0.01 0.07 -0.28 0.21 12 1 0.15 0.05 0.09 -0.07 0.06 -0.01 -0.22 0.51 0.08 13 6 0.00 0.00 0.00 -0.05 -0.02 -0.04 0.03 -0.01 -0.03 14 1 0.00 0.00 0.01 -0.04 0.28 0.00 0.03 -0.16 0.05 15 1 0.01 0.00 -0.01 0.13 -0.29 0.06 -0.01 -0.08 0.03 16 6 0.00 0.00 0.00 0.04 0.01 0.03 -0.02 0.00 0.02 17 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 18 7 0.00 0.00 0.00 0.04 0.02 0.03 -0.03 0.04 0.01 22 23 24 A A A Frequencies -- 1222.0904 1259.3214 1295.5863 Red. masses -- 1.2972 1.8146 1.9415 Frc consts -- 1.1415 1.6955 1.9201 IR Inten -- 0.0179 1.1309 0.3113 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.01 -0.03 0.09 0.06 -0.01 -0.06 0.08 2 1 -0.23 -0.03 -0.02 -0.34 -0.02 -0.14 0.22 0.03 -0.22 3 1 0.14 -0.08 0.03 0.42 -0.14 0.02 0.15 0.21 -0.14 4 1 0.09 -0.09 -0.06 0.01 -0.24 -0.12 -0.37 0.04 0.01 5 6 0.04 -0.03 0.03 -0.08 0.07 0.03 -0.03 -0.07 0.07 6 1 -0.06 0.10 0.07 0.21 -0.17 0.00 0.10 0.20 0.29 7 1 0.04 0.14 0.07 -0.09 -0.32 -0.30 -0.04 0.15 -0.25 8 1 -0.10 -0.08 -0.19 0.23 0.19 0.21 0.09 -0.02 -0.30 9 6 0.08 0.03 0.05 -0.02 0.05 0.01 -0.04 -0.04 0.08 10 1 -0.22 0.30 0.02 0.03 0.03 0.00 0.10 0.24 -0.13 11 1 0.09 -0.35 -0.11 -0.02 0.01 -0.04 -0.04 0.19 -0.22 12 1 -0.16 -0.06 -0.10 0.02 -0.03 -0.02 0.12 -0.31 -0.01 13 6 0.01 0.00 0.01 -0.02 -0.03 0.05 -0.01 -0.03 0.04 14 1 -0.02 -0.42 0.23 0.00 0.18 -0.15 -0.01 0.01 -0.06 15 1 -0.02 0.41 -0.25 0.04 0.20 -0.12 0.05 0.03 -0.03 16 6 -0.03 -0.01 -0.02 0.01 0.01 -0.02 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.07 -0.02 -0.04 0.09 -0.14 -0.06 0.06 0.12 -0.16 25 26 27 A A A Frequencies -- 1332.9415 1395.1852 1453.8218 Red. masses -- 1.4925 1.3769 1.1410 Frc consts -- 1.5624 1.5791 1.4209 IR Inten -- 3.3773 7.7970 8.3886 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.04 0.00 0.02 0.01 -0.07 0.00 0.01 2 1 -0.09 -0.03 -0.12 -0.07 0.00 -0.03 0.37 0.15 -0.04 3 1 0.09 0.02 0.01 0.01 -0.03 0.03 0.36 -0.06 -0.12 4 1 -0.12 -0.08 -0.08 -0.03 -0.06 -0.05 0.37 -0.10 0.10 5 6 0.05 0.02 0.02 -0.01 0.02 0.00 -0.02 -0.03 -0.06 6 1 -0.14 -0.01 -0.09 0.08 -0.02 0.02 0.17 0.29 0.23 7 1 0.05 0.03 0.08 -0.01 -0.04 0.02 -0.01 0.19 0.36 8 1 -0.14 -0.05 -0.02 0.05 0.04 0.04 0.17 0.04 0.39 9 6 0.05 0.02 0.03 -0.02 0.03 0.02 0.01 0.00 0.00 10 1 -0.15 0.12 0.06 0.11 -0.05 0.01 -0.03 0.03 0.00 11 1 0.05 -0.16 -0.11 -0.02 -0.10 -0.07 0.00 0.01 -0.02 12 1 -0.18 -0.06 -0.11 0.09 -0.17 -0.05 -0.04 0.01 -0.01 13 6 0.04 0.01 0.02 -0.02 0.14 -0.05 0.00 0.00 0.00 14 1 0.06 0.44 -0.40 -0.05 -0.52 0.40 0.00 0.02 -0.03 15 1 -0.09 -0.45 0.38 -0.07 -0.52 0.40 -0.01 -0.03 0.03 16 6 0.02 0.01 0.02 -0.01 -0.01 0.02 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 18 7 -0.13 -0.05 -0.08 0.04 -0.04 -0.05 -0.03 -0.01 -0.02 28 29 30 A A A Frequencies -- 1454.9474 1475.4624 1484.6357 Red. masses -- 1.1436 1.0919 1.0427 Frc consts -- 1.4263 1.4005 1.3540 IR Inten -- 8.4251 2.7171 0.1796 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.00 0.01 0.01 0.00 0.00 -0.03 -0.01 2 1 -0.26 -0.10 0.00 0.02 0.01 0.02 -0.20 -0.10 0.13 3 1 -0.23 0.01 0.10 -0.08 -0.09 0.09 0.16 0.23 -0.21 4 1 -0.25 0.01 -0.10 -0.11 -0.07 -0.09 0.06 0.35 0.24 5 6 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 -0.02 0.02 -0.01 6 1 0.14 0.13 0.13 0.14 0.02 0.07 0.38 -0.19 0.03 7 1 -0.01 0.07 0.20 0.00 -0.06 0.13 -0.01 -0.17 0.30 8 1 0.12 0.04 0.21 -0.03 -0.01 -0.01 -0.01 0.02 -0.25 9 6 0.02 -0.08 0.00 -0.02 0.02 0.02 0.02 0.01 0.02 10 1 -0.19 0.38 -0.15 0.26 -0.08 -0.05 -0.06 -0.19 0.15 11 1 0.01 0.45 -0.02 -0.01 -0.17 -0.21 0.01 0.17 -0.19 12 1 -0.22 0.36 0.15 -0.01 0.01 0.01 -0.30 -0.11 -0.19 13 6 0.00 0.01 -0.01 0.04 -0.06 -0.03 0.00 0.00 0.00 14 1 0.00 -0.03 0.07 0.04 0.38 0.48 0.00 -0.01 0.01 15 1 -0.05 -0.04 0.04 -0.58 0.16 0.10 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.02 -0.03 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1495.2701 1495.9605 1502.5326 Red. masses -- 1.0601 1.0397 1.1344 Frc consts -- 1.3965 1.3709 1.5089 IR Inten -- 3.3644 0.3218 2.5640 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.00 0.02 -0.03 0.06 -0.01 -0.01 2 1 -0.14 -0.06 -0.24 0.13 0.05 0.44 -0.31 -0.13 0.16 3 1 -0.21 0.18 -0.01 0.16 -0.38 0.14 -0.15 0.04 0.05 4 1 0.00 -0.06 -0.03 -0.24 0.07 -0.07 -0.30 0.20 -0.01 5 6 -0.02 -0.02 -0.01 -0.02 -0.02 0.02 -0.01 -0.03 -0.05 6 1 0.05 -0.05 0.00 -0.10 -0.19 -0.14 0.01 0.31 0.18 7 1 -0.01 0.27 0.11 -0.01 0.42 -0.06 -0.01 0.09 0.13 8 1 0.29 0.09 0.01 0.42 0.14 -0.10 0.04 -0.01 0.37 9 6 0.01 0.03 -0.03 0.01 0.00 0.01 -0.03 0.05 0.01 10 1 -0.39 -0.12 0.22 -0.03 -0.10 0.07 0.27 -0.22 0.03 11 1 0.01 0.02 0.46 0.00 0.09 -0.11 -0.01 -0.32 -0.14 12 1 0.21 -0.33 -0.15 -0.16 -0.05 -0.09 0.09 -0.15 -0.06 13 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 14 1 0.01 0.11 0.11 0.00 0.01 -0.02 -0.01 -0.04 -0.23 15 1 -0.15 0.06 0.02 0.00 -0.02 0.02 0.21 0.04 -0.10 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1519.1708 1520.4486 1532.5206 Red. masses -- 1.0526 1.0571 1.0568 Frc consts -- 1.4313 1.4398 1.4623 IR Inten -- 34.4861 46.7073 60.6899 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.01 0.03 0.01 -0.01 0.01 -0.02 2 1 -0.09 -0.04 0.21 0.21 0.09 -0.11 0.09 0.03 0.39 3 1 0.18 0.02 -0.09 -0.23 -0.24 0.24 0.18 -0.28 0.08 4 1 -0.04 0.24 0.12 -0.12 -0.35 -0.26 -0.23 0.12 -0.02 5 6 -0.01 0.01 0.01 -0.02 0.01 -0.02 0.02 0.01 -0.01 6 1 0.20 -0.18 -0.03 0.42 -0.16 0.07 0.04 0.21 0.14 7 1 0.00 0.05 0.20 -0.01 -0.17 0.38 0.01 -0.34 -0.03 8 1 0.13 0.06 -0.20 -0.02 0.00 -0.25 -0.36 -0.13 0.11 9 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 10 1 0.08 0.33 -0.23 0.03 -0.05 0.02 -0.33 0.01 0.12 11 1 -0.01 -0.31 0.27 0.00 -0.06 0.00 0.00 0.13 0.32 12 1 0.45 0.16 0.28 0.03 -0.05 -0.02 0.12 -0.19 -0.08 13 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 0.00 14 1 0.01 0.05 -0.04 -0.01 -0.08 -0.21 0.00 0.03 0.07 15 1 -0.01 -0.05 0.04 0.21 -0.01 -0.07 -0.07 0.00 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.04 -0.01 -0.02 -0.02 0.04 0.01 0.02 0.02 -0.04 37 38 39 A A A Frequencies -- 2384.6040 3087.0001 3089.1931 Red. masses -- 12.6092 1.0420 1.0428 Frc consts -- 42.2446 5.8507 5.8633 IR Inten -- 7.6477 0.7116 0.0968 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 2 1 0.00 0.00 0.00 -0.02 0.05 0.00 0.08 -0.22 0.00 3 1 0.00 0.00 0.00 -0.02 -0.03 -0.05 0.08 0.13 0.23 4 1 0.00 0.00 0.00 -0.02 -0.03 0.05 0.07 0.12 -0.20 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 6 1 0.00 0.00 0.00 -0.02 -0.03 0.04 0.07 0.11 -0.17 7 1 0.00 0.00 0.00 0.06 0.00 0.00 -0.25 0.00 0.01 8 1 0.00 0.00 0.00 -0.02 0.04 0.00 0.07 -0.19 0.00 9 6 0.00 0.00 0.00 0.01 -0.03 0.00 -0.01 0.02 0.00 10 1 0.00 0.00 0.00 0.16 0.20 0.38 -0.09 -0.12 -0.22 11 1 0.00 0.00 0.00 -0.46 -0.02 0.00 0.27 0.01 0.00 12 1 0.00 0.00 0.00 0.14 0.19 -0.34 -0.09 -0.12 0.21 13 6 0.03 -0.10 0.00 -0.02 0.02 0.03 -0.03 0.02 0.03 14 1 0.01 -0.06 -0.01 0.44 -0.02 0.02 0.47 -0.02 0.02 15 1 0.03 -0.05 0.00 -0.15 -0.23 -0.35 -0.16 -0.24 -0.37 16 6 -0.26 0.76 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.19 -0.55 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3089.7171 3096.2564 3144.3698 Red. masses -- 1.0302 1.0360 1.1090 Frc consts -- 5.7943 5.8516 6.4601 IR Inten -- 0.4439 0.3140 2.1383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 2 1 0.12 -0.36 -0.01 -0.10 0.30 0.01 0.00 -0.01 0.00 3 1 0.13 0.20 0.35 -0.11 -0.16 -0.29 0.00 0.00 -0.01 4 1 0.11 0.19 -0.32 -0.09 -0.15 0.26 0.01 0.01 -0.01 5 6 -0.01 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 6 1 -0.14 -0.21 0.32 -0.11 -0.16 0.25 0.00 -0.01 0.02 7 1 0.44 0.00 -0.01 0.35 0.00 -0.01 -0.01 0.00 0.00 8 1 -0.14 0.37 0.00 -0.11 0.30 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.09 -0.12 -0.23 -0.01 -0.01 -0.02 11 1 -0.02 0.00 0.00 0.27 0.01 0.00 -0.03 0.00 0.00 12 1 0.00 0.01 -0.01 -0.08 -0.12 0.20 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.01 0.02 -0.08 -0.03 -0.05 14 1 -0.02 0.00 0.00 0.26 -0.01 0.01 0.70 -0.03 0.01 15 1 0.00 0.00 0.00 -0.09 -0.13 -0.21 0.23 0.36 0.56 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 3188.9183 3191.8460 3192.4063 Red. masses -- 1.1093 1.1098 1.1092 Frc consts -- 6.6466 6.6619 6.6603 IR Inten -- 0.0068 0.0770 0.1561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.00 0.01 0.05 0.00 -0.01 -0.05 2 1 0.04 -0.11 0.00 0.04 -0.12 0.01 -0.04 0.11 -0.01 3 1 -0.09 -0.14 -0.24 -0.13 -0.21 -0.36 0.13 0.20 0.35 4 1 0.06 0.11 -0.17 0.10 0.18 -0.29 -0.10 -0.17 0.27 5 6 0.03 0.00 -0.01 -0.04 0.00 0.02 -0.06 -0.01 0.03 6 1 -0.07 -0.11 0.17 0.10 0.15 -0.23 0.13 0.20 -0.31 7 1 -0.28 0.00 0.01 0.36 -0.01 -0.01 0.49 -0.01 -0.01 8 1 -0.03 0.11 0.00 0.03 -0.10 0.00 0.04 -0.13 0.01 9 6 -0.07 -0.02 -0.04 0.03 0.01 -0.05 -0.04 -0.01 -0.03 10 1 0.20 0.26 0.50 0.08 0.10 0.17 0.13 0.17 0.33 11 1 0.60 0.02 -0.01 -0.28 -0.01 -0.01 0.35 0.01 -0.01 12 1 -0.01 0.00 -0.01 -0.19 -0.26 0.45 -0.02 -0.03 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 15 1 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.02 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3196.1118 3197.3263 3201.2545 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6733 6.6850 6.6976 IR Inten -- 0.0376 0.0017 0.3443 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.04 0.00 -0.07 0.02 0.00 -0.06 0.03 2 1 -0.08 0.24 0.00 -0.18 0.53 0.01 -0.17 0.49 0.01 3 1 0.11 0.17 0.31 0.04 0.06 0.12 0.02 0.02 0.05 4 1 -0.05 -0.09 0.14 0.12 0.19 -0.33 0.13 0.22 -0.37 5 6 0.04 -0.01 -0.01 -0.02 0.06 -0.03 0.01 -0.06 0.03 6 1 -0.05 -0.09 0.14 -0.14 -0.20 0.32 0.16 0.23 -0.36 7 1 -0.38 0.00 0.01 0.14 0.01 -0.01 -0.05 -0.01 0.01 8 1 -0.09 0.25 0.00 0.20 -0.52 0.00 -0.18 0.48 0.00 9 6 0.03 0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.02 10 1 0.10 0.13 0.23 0.01 0.01 0.03 -0.03 -0.03 -0.06 11 1 -0.28 -0.01 -0.01 0.03 0.00 0.00 0.07 0.00 0.00 12 1 -0.20 -0.28 0.49 0.00 0.00 0.00 0.06 0.09 -0.15 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 6 and mass 12.00000 Atom 17 has atomic number 7 and mass 14.00307 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 99.09222 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.140211027.526001037.39679 X -0.06497 -0.57348 0.81664 Y 0.90649 0.30823 0.28858 Z -0.41721 0.75902 0.49982 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21485 0.08429 0.08349 Rotational constants (GHZ): 4.47671 1.75639 1.73968 Zero-point vibrational energy 426609.8 (Joules/Mol) 101.96219 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 131.85 221.54 304.27 409.68 411.25 (Kelvin) 471.95 507.01 543.93 599.75 626.76 637.90 821.19 1072.94 1288.03 1311.71 1385.90 1425.00 1450.60 1550.83 1639.59 1640.17 1758.31 1811.88 1864.06 1917.80 2007.36 2091.72 2093.34 2122.86 2136.06 2151.36 2152.35 2161.81 2185.75 2187.58 2204.95 3430.91 4441.50 4444.65 4445.41 4454.82 4524.04 4588.14 4592.35 4593.15 4598.49 4600.23 4605.89 Zero-point correction= 0.162487 (Hartree/Particle) Thermal correction to Energy= 0.170716 Thermal correction to Enthalpy= 0.171661 Thermal correction to Gibbs Free Energy= 0.130644 Sum of electronic and zero-point Energies= -306.231275 Sum of electronic and thermal Energies= -306.223046 Sum of electronic and thermal Enthalpies= -306.222101 Sum of electronic and thermal Free Energies= -306.263118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.126 30.272 86.326 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.349 24.311 19.080 Vibration 1 0.602 1.955 3.625 Vibration 2 0.619 1.898 2.623 Vibration 3 0.643 1.823 2.031 Vibration 4 0.683 1.702 1.505 Vibration 5 0.684 1.700 1.499 Vibration 6 0.711 1.619 1.270 Vibration 7 0.729 1.570 1.155 Vibration 8 0.748 1.517 1.047 Vibration 9 0.780 1.434 0.903 Vibration 10 0.796 1.393 0.840 Vibration 11 0.803 1.376 0.816 Vibration 12 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.808878D-60 -60.092117 -138.367212 Total V=0 0.443196D+15 14.646595 33.725032 Vib (Bot) 0.889048D-73 -73.051075 -168.206316 Vib (Bot) 1 0.224304D+01 0.350838 0.807834 Vib (Bot) 2 0.131536D+01 0.119045 0.274112 Vib (Bot) 3 0.938625D+00 -0.027508 -0.063339 Vib (Bot) 4 0.673508D+00 -0.171657 -0.395255 Vib (Bot) 5 0.670555D+00 -0.173566 -0.399650 Vib (Bot) 6 0.570301D+00 -0.243896 -0.561590 Vib (Bot) 7 0.522754D+00 -0.281703 -0.648645 Vib (Bot) 8 0.478910D+00 -0.319746 -0.736243 Vib (Bot) 9 0.422248D+00 -0.374432 -0.862162 Vib (Bot) 10 0.398221D+00 -0.399876 -0.920748 Vib (Bot) 11 0.388861D+00 -0.410205 -0.944533 Vib (Bot) 12 0.269451D+00 -0.569520 -1.311369 Vib (V=0) 0.487122D+02 1.687638 3.885929 Vib (V=0) 1 0.279810D+01 0.446863 1.028939 Vib (V=0) 2 0.190719D+01 0.280393 0.645630 Vib (V=0) 3 0.156349D+01 0.194096 0.446922 Vib (V=0) 4 0.133882D+01 0.126721 0.291786 Vib (V=0) 5 0.133645D+01 0.125952 0.290015 Vib (V=0) 6 0.125845D+01 0.099835 0.229879 Vib (V=0) 7 0.122337D+01 0.087560 0.201613 Vib (V=0) 8 0.119235D+01 0.076405 0.175930 Vib (V=0) 9 0.115444D+01 0.062372 0.143617 Vib (V=0) 10 0.113920D+01 0.056601 0.130329 Vib (V=0) 11 0.113341D+01 0.054389 0.125234 Vib (V=0) 12 0.106798D+01 0.028564 0.065771 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234662D+06 5.370443 12.365903 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000368 -0.000000479 -0.000000399 2 1 0.000000203 -0.000000157 -0.000000124 3 1 0.000000142 0.000000278 0.000000350 4 1 0.000000039 0.000000009 0.000000048 5 6 0.000000060 -0.000000885 0.000000073 6 1 0.000000022 0.000000092 -0.000000058 7 1 0.000000056 -0.000000003 0.000000052 8 1 -0.000000162 0.000000299 -0.000000056 9 6 0.000000304 0.000000063 0.000000890 10 1 -0.000000086 -0.000000086 -0.000000403 11 1 -0.000000268 -0.000000032 -0.000000059 12 1 0.000000094 -0.000000100 -0.000000131 13 6 -0.000000281 0.000000216 0.000000142 14 1 0.000000235 -0.000000005 0.000000033 15 1 0.000000015 -0.000000105 -0.000000151 16 6 -0.000000171 0.000000385 0.000000038 17 7 0.000000165 -0.000000506 -0.000000024 18 7 0.000000000 0.000001017 -0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001017 RMS 0.000000296 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 --- 0.00104 0.00235 0.00323 0.00332 0.00613 Eigenvalues --- 0.01021 0.01211 0.01570 0.01717 0.02437 Eigenvalues --- 0.02929 0.05335 0.06357 0.06419 0.06554 Eigenvalues --- 0.06728 0.06893 0.07503 0.08052 0.08655 Eigenvalues --- 0.10275 0.10832 0.11018 0.11030 0.11910 Eigenvalues --- 0.12747 0.12767 0.15816 0.18586 0.19351 Eigenvalues --- 0.19885 0.22990 0.39724 0.42178 0.42480 Eigenvalues --- 0.55537 0.62361 0.65407 0.65708 0.76028 Eigenvalues --- 0.77869 0.83233 0.87269 0.90309 0.91531 Eigenvalues --- 0.93380 0.93990 2.74566 Angle between quadratic step and forces= 82.43 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000002 -0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -6.78994 0.00000 0.00000 0.00000 0.00000 -6.78994 Y1 0.09320 0.00000 0.00000 0.00000 0.00000 0.09320 Z1 0.03681 0.00000 0.00000 0.00000 0.00000 0.03681 X2 -7.48510 0.00000 0.00000 0.00000 0.00000 -7.48509 Y2 2.03123 0.00000 0.00000 0.00000 0.00000 2.03123 Z2 0.06780 0.00000 0.00000 -0.00001 -0.00001 0.06779 X3 -7.45272 0.00000 0.00000 0.00000 0.00000 -7.45272 Y3 -0.87645 0.00000 0.00000 0.00000 0.00000 -0.87645 Z3 -1.65638 0.00000 0.00000 0.00000 0.00000 -1.65638 X4 -7.41505 0.00000 0.00000 0.00000 0.00000 -7.41504 Y4 -0.91500 0.00000 0.00000 0.00001 0.00001 -0.91499 Z4 1.72011 0.00000 0.00000 0.00001 0.00001 1.72012 X5 -2.97133 0.00000 0.00000 0.00000 0.00000 -2.97133 Y5 1.44328 0.00000 0.00000 -0.00001 -0.00001 1.44328 Z5 2.37524 0.00000 0.00000 0.00000 0.00000 2.37524 X6 -3.66208 0.00000 0.00000 0.00000 0.00000 -3.66208 Y6 0.41181 0.00000 0.00000 0.00000 0.00000 0.41181 Z6 4.01830 0.00000 0.00000 0.00000 0.00000 4.01831 X7 -0.91084 0.00000 0.00000 0.00000 0.00000 -0.91083 Y7 1.43657 0.00000 0.00000 -0.00001 -0.00001 1.43655 Z7 2.34973 0.00000 0.00000 0.00001 0.00001 2.34974 X8 -3.67862 0.00000 0.00000 0.00001 0.00001 -3.67861 Y8 3.37702 0.00000 0.00000 0.00000 0.00000 3.37702 Z8 2.39883 0.00000 0.00000 0.00000 0.00000 2.39883 X9 -2.94316 0.00000 0.00000 0.00000 0.00000 -2.94316 Y9 -2.55170 0.00000 0.00000 0.00000 0.00000 -2.55170 Z9 -0.04121 0.00000 0.00000 0.00000 0.00000 -0.04122 X10 -3.64484 0.00000 0.00000 0.00000 0.00000 -3.64484 Y10 -3.48736 0.00000 0.00000 0.00001 0.00001 -3.48736 Z10 -1.73765 0.00000 0.00000 -0.00001 -0.00001 -1.73766 X11 -0.88304 0.00000 0.00000 0.00000 0.00000 -0.88304 Y11 -2.51114 0.00000 0.00000 0.00000 0.00000 -2.51114 Z11 -0.04639 0.00000 0.00000 0.00000 0.00000 -0.04639 X12 -3.62209 0.00000 0.00000 0.00000 0.00000 -3.62209 Y12 -3.53573 0.00000 0.00000 0.00000 0.00000 -3.53573 Z12 1.63545 0.00000 0.00000 0.00000 -0.00001 1.63544 X13 -2.96695 0.00000 0.00000 0.00000 0.00000 -2.96694 Y13 1.48652 0.00000 0.00000 0.00000 0.00000 1.48652 Z13 -2.33374 0.00000 0.00000 0.00000 0.00000 -2.33374 X14 -0.90197 0.00000 0.00000 0.00000 0.00000 -0.90197 Y14 1.41344 0.00000 0.00000 0.00001 0.00001 1.41345 Z14 -2.30472 0.00000 0.00000 0.00001 0.00001 -2.30472 X15 -3.64472 0.00000 0.00000 0.00001 0.00001 -3.64472 Y15 0.44388 0.00000 0.00000 0.00000 0.00000 0.44388 Z15 -3.98416 0.00000 0.00000 0.00000 0.00000 -3.98416 X16 -3.83374 0.00000 0.00000 0.00000 -0.00001 -3.83375 Y16 4.10389 0.00000 0.00000 0.00000 0.00000 4.10389 Z16 -2.42921 0.00000 0.00000 0.00000 0.00000 -2.42922 X17 -4.54345 0.00000 0.00000 -0.00001 -0.00001 -4.54347 Y17 6.17678 0.00000 0.00000 0.00000 0.00000 6.17678 Z17 -2.46694 0.00000 0.00000 -0.00001 -0.00001 -2.46696 X18 -3.92931 0.00000 0.00000 0.00000 0.00000 -3.92931 Y18 0.12844 0.00000 0.00000 0.00000 0.00000 0.12844 Z18 0.02195 0.00000 0.00000 0.00000 0.00000 0.02195 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-5.205964D-12 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|6-31G(d,p)|C5H11N2(1+)|KL11 11|17-Dec-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine scf=conver=9 nosymm||NMe3CH2CN FREQ||1,1|C,-3.593081,0.0 49317,0.019477|H,-3.960942,1.07488,0.035877|H,-3.943812,-0.463795,-0.8 7652|H,-3.923873,-0.484195,0.910245|C,-1.572359,0.763751,1.256923|H,-1 .937888,0.217922,2.126395|H,-0.481994,0.760198,1.243426|H,-1.946644,1. 787043,1.269405|C,-1.557454,-1.350304,-0.02181|H,-1.928764,-1.845434,- 0.919526|H,-0.467285,-1.328839,-0.02455|H,-1.916728,-1.871028,0.865443 |C,-1.57004,0.786632,-1.234964|H,-0.477304,0.747962,-1.219607|H,-1.928 705,0.234891,-2.108325|C,-2.02873,2.171686,-1.285485|N,-2.404292,3.268 613,-1.305451|N,-2.0793,0.067967,0.011614||Version=EM64W-G09RevD.01|HF =-306.393762|RMSD=5.812e-010|RMSF=2.956e-007|ZeroPoint=0.1624871|Therm al=0.1707163|Dipole=0.3771244,-2.1474834,0.6238706|DipoleDeriv=0.40502 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STEPHEN Job cpu time: 0 days 0 hours 8 minutes 15.0 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 17 17:24:45 2014.