Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1872. 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 13-Oct-2013 ****************************************** %NoSave %chk=\\ic.ac.uk\homes\nf511\Desktop\mini project 2nd part\NF_NCH33CH2CN_freq_inp ut.chk %rwf=NF_NCH33CH2CN_freq_input.rwf Default route: MaxDisk=10GB ------------------------------------------------ # 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)3(CH2CN)]+ frequency --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.33327 1.38473 1.23509 H -0.06668 2.40239 1.21901 H -0.06821 0.86334 2.10846 C 0.31222 -0.76856 -0.0195 H -0.05573 -1.2709 0.8757 H -0.07973 -1.25781 -0.91089 H 1.40175 -0.77371 -0.03478 C -1.68551 0.68503 0.02185 H -2.02749 1.72038 0.02426 H -2.05682 0.17266 -0.86529 H -2.02855 0.17034 0.91979 C 0.31289 1.37508 -1.25656 H 1.40243 1.36312 -1.26912 H -0.08021 0.84901 -2.12616 H -0.05365 2.40204 -1.24243 N -0.1744 0.66499 -0.01151 C 1.79201 1.41317 1.28613 N 2.95139 1.42398 1.30625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333267 1.384729 1.235093 2 1 0 -0.066677 2.402392 1.219009 3 1 0 -0.068214 0.863341 2.108459 4 6 0 0.312217 -0.768556 -0.019497 5 1 0 -0.055731 -1.270900 0.875701 6 1 0 -0.079731 -1.257807 -0.910885 7 1 0 1.401745 -0.773713 -0.034780 8 6 0 -1.685505 0.685032 0.021846 9 1 0 -2.027492 1.720379 0.024256 10 1 0 -2.056817 0.172655 -0.865294 11 1 0 -2.028554 0.170335 0.919793 12 6 0 0.312885 1.375084 -1.256563 13 1 0 1.402429 1.363117 -1.269124 14 1 0 -0.080212 0.849005 -2.126162 15 1 0 -0.053652 2.402038 -1.242429 16 7 0 -0.174399 0.664992 -0.011512 17 6 0 1.792008 1.413171 1.286131 18 7 0 2.951388 1.423984 1.306251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093550 0.000000 3 H 1.093527 1.777583 0.000000 4 C 2.492203 3.425255 2.708507 0.000000 5 H 2.707923 3.689316 2.464718 1.090465 0.000000 6 H 3.429109 4.234817 3.689965 1.089753 1.786795 7 H 2.722700 3.716974 3.071514 1.089647 1.788968 8 C 2.457028 2.646343 2.646012 2.470935 2.685312 9 H 2.674317 2.395281 2.986166 3.416277 3.682465 10 H 3.404886 3.643721 3.643459 2.685810 3.019811 11 H 2.674391 2.986732 2.395019 2.691281 2.443590 12 C 2.491758 2.707007 3.424980 2.474980 3.418137 13 H 2.722990 3.070695 3.717611 2.700770 3.696559 14 H 3.428702 3.688274 4.234662 2.684873 3.675021 15 H 2.706056 2.461472 3.687309 3.417907 4.239924 16 N 1.526358 2.131747 2.131876 1.513908 2.132817 17 C 1.459911 2.106602 2.106884 2.941833 3.284331 18 N 2.619382 3.173895 3.174249 3.678323 4.060854 6 7 8 9 10 6 H 0.000000 7 H 1.787926 0.000000 8 C 2.687586 3.415005 0.000000 9 H 3.679382 4.240713 1.090369 0.000000 10 H 2.440731 3.680627 1.089688 1.785388 0.000000 11 H 3.031317 3.683665 1.090369 1.790146 1.785312 12 C 2.684354 2.701055 2.470640 2.690184 2.685966 13 H 3.032223 2.467721 3.414929 3.683046 3.680579 14 H 2.432191 3.033692 2.686595 3.029107 2.440124 15 H 3.674924 3.696213 2.685041 2.442375 3.020770 16 N 2.124851 2.134161 1.511607 2.132856 2.124815 17 C 3.932481 2.584487 3.771167 4.034264 4.580498 18 N 4.614691 3.004934 4.867907 5.149816 5.600317 11 12 13 14 15 11 H 0.000000 12 C 3.416179 0.000000 13 H 4.240959 1.089682 0.000000 14 H 3.678923 1.089719 1.788030 0.000000 15 H 3.681839 1.090497 1.788922 1.787065 0.000000 16 N 2.133051 1.513879 2.134327 2.124730 2.132385 17 C 4.034295 2.941861 2.585267 3.932841 3.282976 18 N 5.149836 3.678601 3.005917 4.615480 4.059880 16 17 18 16 N 0.000000 17 C 2.471923 0.000000 18 N 3.476077 1.159605 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): 4.4763133 1.7565609 1.7398491 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 315.9106383859 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=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=85137506. 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) = -306.393769234 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -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=85045772. 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= 5.66D+01 3.91D+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= 2.96D+01 1.95D+00. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 4.03D-01 8.79D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 6.26D-04 3.16D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 7.33D-07 1.61D-04. 22 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 7.37D-10 5.83D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 6.44D-13 1.84D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 1.75D-09 XBig12= 4.45D-16 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 296 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 -- -14.66834 -14.51515 -10.47140 -10.42988 -10.42457 Alpha occ. eigenvalues -- -10.42456 -10.40307 -1.21471 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94006 -0.93740 -0.83532 -0.74402 -0.72365 Alpha occ. eigenvalues -- -0.71783 -0.66917 -0.65225 -0.61722 -0.60856 Alpha occ. eigenvalues -- -0.60036 -0.59336 -0.59176 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50048 Alpha virt. eigenvalues -- -0.18182 -0.14118 -0.12382 -0.08299 -0.07809 Alpha virt. eigenvalues -- -0.07106 -0.06116 -0.04150 -0.03689 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02022 -0.01673 0.00413 0.01289 Alpha virt. eigenvalues -- 0.02379 0.03357 0.03898 0.17195 0.27891 Alpha virt. eigenvalues -- 0.27959 0.28843 0.29388 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39367 0.41895 0.44262 0.47138 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52645 0.54755 0.57852 0.58818 Alpha virt. eigenvalues -- 0.60938 0.61916 0.63652 0.64204 0.66895 Alpha virt. eigenvalues -- 0.68194 0.68249 0.69543 0.71480 0.72655 Alpha virt. eigenvalues -- 0.73279 0.74518 0.77620 0.77828 0.80150 Alpha virt. eigenvalues -- 0.81860 0.82387 0.99765 1.02745 1.09793 Alpha virt. eigenvalues -- 1.24648 1.25275 1.26121 1.26317 1.29065 Alpha virt. eigenvalues -- 1.30696 1.34489 1.37103 1.45174 1.52362 Alpha virt. eigenvalues -- 1.55029 1.60007 1.60938 1.61382 1.63379 Alpha virt. eigenvalues -- 1.65752 1.66706 1.68703 1.68970 1.76403 Alpha virt. eigenvalues -- 1.77194 1.81544 1.82004 1.82650 1.83820 Alpha virt. eigenvalues -- 1.86015 1.86799 1.89072 1.89094 1.90510 Alpha virt. eigenvalues -- 1.90869 1.92024 1.94655 1.97169 2.07533 Alpha virt. eigenvalues -- 2.10274 2.11239 2.16829 2.20408 2.21359 Alpha virt. eigenvalues -- 2.31456 2.38777 2.40804 2.43291 2.43652 Alpha virt. eigenvalues -- 2.45518 2.46547 2.47897 2.49437 2.53350 Alpha virt. eigenvalues -- 2.61613 2.65555 2.67041 2.67447 2.71164 Alpha virt. eigenvalues -- 2.71233 2.73170 2.76835 2.80022 2.94406 Alpha virt. eigenvalues -- 2.99817 3.03137 3.03348 3.15001 3.19418 Alpha virt. eigenvalues -- 3.20222 3.21972 3.22348 3.23271 3.29890 Alpha virt. eigenvalues -- 3.31088 3.90477 3.97327 4.09727 4.30692 Alpha virt. eigenvalues -- 4.32284 4.33554 4.54456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.056456 0.386244 0.386230 -0.042327 -0.001306 0.003875 2 H 0.386244 0.471695 -0.020930 0.003577 0.000015 -0.000144 3 H 0.386230 -0.020930 0.471643 -0.002907 0.003110 -0.000047 4 C -0.042327 0.003577 -0.002907 4.953323 0.388582 0.389943 5 H -0.001306 0.000015 0.003110 0.388582 0.497697 -0.022789 6 H 0.003875 -0.000144 -0.000047 0.389943 -0.022789 0.490754 7 H -0.006126 0.000104 -0.000257 0.387872 -0.021633 -0.020516 8 C -0.045900 -0.002252 -0.002252 -0.043477 -0.002726 -0.002941 9 H -0.003101 0.003458 -0.000472 0.003739 0.000012 0.000031 10 H 0.003617 -0.000018 -0.000017 -0.003004 -0.000381 0.002964 11 H -0.003103 -0.000471 0.003461 -0.002932 0.003107 -0.000403 12 C -0.042381 -0.002925 0.003580 -0.044216 0.003660 -0.003287 13 H -0.006123 -0.000258 0.000103 -0.002678 0.000029 -0.000364 14 H 0.003878 -0.000046 -0.000144 -0.003286 0.000030 0.003276 15 H -0.001308 0.003128 0.000016 0.003663 -0.000188 0.000031 16 N 0.221288 -0.031026 -0.031021 0.229858 -0.029727 -0.028146 17 C 0.258842 -0.029272 -0.029232 -0.005731 -0.001198 0.000176 18 N -0.080164 -0.000373 -0.000373 -0.001588 -0.000019 0.000025 7 8 9 10 11 12 1 C -0.006126 -0.045900 -0.003101 0.003617 -0.003103 -0.042381 2 H 0.000104 -0.002252 0.003458 -0.000018 -0.000471 -0.002925 3 H -0.000257 -0.002252 -0.000472 -0.000017 0.003461 0.003580 4 C 0.387872 -0.043477 0.003739 -0.003004 -0.002932 -0.044216 5 H -0.021633 -0.002726 0.000012 -0.000381 0.003107 0.003660 6 H -0.020516 -0.002941 0.000031 0.002964 -0.000403 -0.003287 7 H 0.469131 0.003514 -0.000174 -0.000007 0.000025 -0.002680 8 C 0.003514 4.926216 0.389366 0.391940 0.389369 -0.043517 9 H -0.000174 0.389366 0.496015 -0.022237 -0.023081 -0.002935 10 H -0.000007 0.391940 -0.022237 0.488264 -0.022239 -0.003011 11 H 0.000025 0.389369 -0.023081 -0.022239 0.495957 0.003740 12 C -0.002680 -0.043517 -0.002935 -0.003011 0.003740 4.953253 13 H 0.002656 0.003516 0.000025 -0.000007 -0.000174 0.387882 14 H -0.000363 -0.002939 -0.000406 0.002967 0.000032 0.389961 15 H 0.000029 -0.002739 0.003115 -0.000379 0.000012 0.388582 16 N -0.027994 0.234918 -0.028765 -0.028061 -0.028748 0.229819 17 C 0.009698 0.004185 0.000127 -0.000216 0.000126 -0.005732 18 N 0.002233 -0.000043 0.000001 0.000000 0.000001 -0.001584 13 14 15 16 17 18 1 C -0.006123 0.003878 -0.001308 0.221288 0.258842 -0.080164 2 H -0.000258 -0.000046 0.003128 -0.031026 -0.029272 -0.000373 3 H 0.000103 -0.000144 0.000016 -0.031021 -0.029232 -0.000373 4 C -0.002678 -0.003286 0.003663 0.229858 -0.005731 -0.001588 5 H 0.000029 0.000030 -0.000188 -0.029727 -0.001198 -0.000019 6 H -0.000364 0.003276 0.000031 -0.028146 0.000176 0.000025 7 H 0.002656 -0.000363 0.000029 -0.027994 0.009698 0.002233 8 C 0.003516 -0.002939 -0.002739 0.234918 0.004185 -0.000043 9 H 0.000025 -0.000406 0.003115 -0.028765 0.000127 0.000001 10 H -0.000007 0.002967 -0.000379 -0.028061 -0.000216 0.000000 11 H -0.000174 0.000032 0.000012 -0.028748 0.000126 0.000001 12 C 0.387882 0.389961 0.388582 0.229819 -0.005732 -0.001584 13 H 0.469154 -0.020517 -0.021649 -0.027981 0.009680 0.002226 14 H -0.020517 0.490768 -0.022770 -0.028158 0.000176 0.000025 15 H -0.021649 -0.022770 0.497827 -0.029759 -0.001206 -0.000019 16 N -0.027981 -0.028158 -0.029759 6.853214 -0.037573 -0.001099 17 C 0.009680 0.000176 -0.001206 -0.037573 4.680687 0.792297 18 N 0.002226 0.000025 -0.000019 -0.001099 0.792297 6.682947 Mulliken charges: 1 1 C -0.088593 2 H 0.219495 3 H 0.219511 4 C -0.208411 5 H 0.183725 6 H 0.187563 7 H 0.204488 8 C -0.194237 9 H 0.185282 10 H 0.189825 11 H 0.185322 12 C -0.208209 13 H 0.204479 14 H 0.187515 15 H 0.183613 16 N -0.411039 17 C 0.354166 18 N -0.394494 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350413 4 C 0.367365 8 C 0.366192 12 C 0.367398 16 N -0.411039 17 C 0.354166 18 N -0.394494 APT charges: 1 1 C 0.364616 2 H 0.057219 3 H 0.057253 4 C 0.163331 5 H 0.053253 6 H 0.059336 7 H 0.072463 8 C 0.196465 9 H 0.054107 10 H 0.057163 11 H 0.054107 12 C 0.163445 13 H 0.072437 14 H 0.059295 15 H 0.053115 16 N -0.362177 17 C -0.058095 18 N -0.117332 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.479087 4 C 0.348383 8 C 0.361843 12 C 0.348292 16 N -0.362177 17 C -0.058095 18 N -0.117332 Electronic spatial extent (au): = 987.1641 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5341 Y= 3.0870 Z= -0.2452 Tot= 4.6989 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4242 YY= -32.5904 ZZ= -34.4970 XY= -4.3247 XZ= -3.3918 YZ= -0.0919 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2537 YY= 4.5801 ZZ= 2.6736 XY= -4.3247 XZ= -3.3918 YZ= -0.0919 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -92.5607 YYY= -90.0657 ZZZ= -35.8805 XYY= -24.0563 XXY= -44.0574 XXZ= -24.6794 XZZ= -22.5860 YZZ= -29.0780 YYZ= -11.9698 XYZ= -4.6354 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -663.8588 YYYY= -360.0591 ZZZZ= -272.9060 XXXY= -140.0996 XXXZ= -135.3057 YYYX= -102.9142 YYYZ= -51.1807 ZZZX= -97.8591 ZZZY= -52.0762 XXYY= -175.3922 XXZZ= -156.9333 YYZZ= -104.1754 XXYZ= -34.4241 YYXZ= -37.3049 ZZXY= -31.0830 N-N= 3.159106383859D+02 E-N=-1.330080204990D+03 KE= 3.033944898502D+02 Exact polarizability: 70.317 2.218 52.919 3.860 1.002 54.072 Approx polarizability: 107.942 1.342 72.888 2.362 0.901 73.918 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 --- -12.0745 -0.0006 -0.0004 0.0003 5.4144 13.3080 Low frequencies --- 91.4571 153.9675 210.0185 Diagonal vibrational polarizability: 2.6658231 18.5751888 13.8919952 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 -- 91.4158 153.9638 209.9976 Red. masses -- 3.0248 5.3230 1.0801 Frc consts -- 0.0149 0.0743 0.0281 IR Inten -- 6.1335 8.5363 0.4429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 -0.10 -0.12 0.07 0.11 0.00 -0.02 0.01 2 1 0.12 0.20 -0.26 -0.13 0.06 0.09 0.03 -0.01 0.01 3 1 -0.11 0.33 -0.05 -0.13 0.06 0.10 -0.02 -0.01 0.00 4 6 0.13 0.09 0.02 0.13 0.07 0.14 -0.03 -0.01 0.00 5 1 0.33 0.13 0.12 0.07 0.06 0.11 0.21 0.08 0.16 6 1 0.03 -0.02 0.12 0.25 0.03 0.11 -0.29 -0.09 0.16 7 1 0.13 0.19 -0.16 0.13 0.15 0.25 -0.04 -0.04 -0.30 8 6 0.00 -0.10 0.06 0.02 -0.07 -0.12 0.00 0.03 -0.01 9 1 -0.10 -0.13 0.14 -0.06 -0.10 -0.15 0.03 0.03 0.31 10 1 0.00 -0.09 0.05 0.18 -0.09 -0.18 0.00 0.32 -0.18 11 1 0.10 -0.19 0.05 -0.06 -0.11 -0.18 -0.03 -0.25 -0.18 12 6 -0.14 0.03 -0.09 0.13 0.08 0.13 0.02 -0.01 0.01 13 1 -0.13 0.24 -0.08 0.13 0.19 0.28 0.03 0.28 0.20 14 1 -0.03 -0.12 -0.04 0.29 0.05 0.08 0.32 -0.22 0.00 15 1 -0.34 -0.04 -0.18 0.03 0.05 0.08 -0.26 -0.11 -0.17 16 7 0.00 0.04 -0.03 0.02 0.04 0.07 0.00 0.00 0.00 17 6 0.00 -0.02 0.01 -0.11 0.02 0.04 0.00 -0.02 0.01 18 7 0.00 -0.22 0.13 -0.11 -0.22 -0.37 0.00 0.04 -0.02 4 5 6 A A A Frequencies -- 278.9665 288.5275 327.3903 Red. masses -- 1.0403 1.0444 2.9849 Frc consts -- 0.0477 0.0512 0.1885 IR Inten -- 0.0515 0.0721 0.7169 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.01 0.03 -0.02 0.07 -0.01 -0.02 2 1 0.01 -0.02 0.03 0.03 0.03 -0.06 0.13 0.01 0.01 3 1 0.03 -0.04 0.00 0.00 0.07 0.00 0.13 0.01 0.02 4 6 -0.02 0.00 -0.01 -0.01 -0.01 0.02 -0.07 0.00 0.16 5 1 -0.25 -0.08 -0.14 -0.34 -0.10 -0.18 -0.06 0.15 0.25 6 1 0.20 0.08 -0.15 0.31 0.10 -0.18 -0.12 -0.13 0.25 7 1 -0.01 -0.01 0.27 -0.01 -0.02 0.40 -0.07 -0.04 0.13 8 6 -0.01 0.01 0.00 -0.01 -0.02 0.01 -0.06 -0.11 -0.19 9 1 -0.01 0.01 -0.23 -0.01 -0.02 0.43 -0.17 -0.15 -0.29 10 1 -0.01 -0.19 0.12 0.00 0.34 -0.20 0.16 -0.18 -0.25 11 1 0.00 0.21 0.12 -0.01 -0.38 -0.20 -0.17 -0.13 -0.25 12 6 -0.02 0.01 0.00 -0.01 -0.01 0.00 -0.07 0.14 0.09 13 1 -0.01 0.40 0.21 -0.01 -0.03 -0.02 -0.07 0.15 0.04 14 1 0.34 -0.25 -0.01 -0.03 0.00 0.00 -0.11 0.28 0.02 15 1 -0.40 -0.12 -0.21 0.01 0.00 0.01 -0.07 0.14 0.26 16 7 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.01 17 6 0.02 -0.01 -0.01 0.01 0.01 -0.02 0.11 -0.08 -0.13 18 7 0.02 0.00 0.01 0.01 0.00 0.01 0.11 0.04 0.06 7 8 9 A A A Frequencies -- 350.7810 377.4721 416.1759 Red. masses -- 2.8312 2.6856 3.5538 Frc consts -- 0.2053 0.2255 0.3627 IR Inten -- 0.0387 0.0449 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.07 0.00 -0.09 0.05 -0.05 -0.08 -0.13 2 1 0.06 -0.09 0.21 -0.38 -0.24 0.41 0.02 -0.05 -0.09 3 1 -0.06 -0.23 -0.03 0.38 -0.47 0.00 0.02 -0.05 -0.08 4 6 0.15 0.08 0.11 0.04 0.00 0.03 0.14 0.04 0.08 5 1 0.13 0.10 0.11 0.11 0.02 0.07 0.18 0.06 0.11 6 1 0.32 -0.05 0.11 0.02 -0.06 0.07 0.29 -0.12 0.10 7 1 0.15 0.24 0.22 0.04 0.05 -0.02 0.14 0.25 0.16 8 6 0.00 0.13 -0.08 0.00 0.06 -0.04 -0.07 0.07 0.13 9 1 0.11 0.17 -0.05 0.07 0.09 0.02 0.04 0.11 0.21 10 1 0.00 0.23 -0.14 0.00 0.16 -0.09 -0.27 0.12 0.19 11 1 -0.12 0.12 -0.13 -0.07 0.02 -0.09 0.04 0.11 0.19 12 6 -0.15 -0.05 -0.12 -0.04 -0.03 -0.01 0.14 0.05 0.07 13 1 -0.15 -0.06 -0.31 -0.04 0.02 -0.04 0.14 0.01 0.29 14 1 -0.30 -0.13 0.00 -0.03 -0.09 0.02 0.29 0.15 -0.05 15 1 -0.15 -0.05 -0.15 -0.09 -0.05 -0.05 0.19 0.07 0.11 16 7 0.00 0.03 -0.01 0.00 -0.01 0.01 -0.07 -0.02 -0.04 17 6 0.00 -0.17 0.10 0.00 0.27 -0.16 -0.07 -0.16 -0.27 18 7 0.00 0.06 -0.04 0.00 -0.14 0.08 -0.08 0.04 0.06 10 11 12 A A A Frequencies -- 434.0379 441.8716 570.3899 Red. masses -- 2.6534 2.3045 4.0976 Frc consts -- 0.2945 0.2651 0.7855 IR Inten -- 0.9441 0.0437 1.7355 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.08 0.00 -0.07 0.03 -0.03 0.05 0.09 2 1 0.08 0.06 0.14 -0.08 -0.10 0.32 0.04 0.09 0.12 3 1 0.09 0.03 0.11 0.06 -0.34 -0.09 0.04 0.06 0.13 4 6 0.03 0.15 -0.11 -0.10 0.12 0.07 -0.06 0.06 -0.03 5 1 0.18 -0.07 -0.18 -0.20 0.27 0.11 -0.12 -0.04 -0.12 6 1 0.07 0.24 -0.17 -0.11 0.03 0.12 -0.21 0.31 -0.10 7 1 0.03 0.32 -0.19 -0.11 -0.01 0.13 -0.06 -0.17 -0.11 8 6 -0.16 -0.05 -0.05 0.01 -0.12 0.08 0.27 -0.01 -0.02 9 1 -0.25 -0.08 -0.10 -0.23 -0.21 0.16 0.16 -0.05 -0.08 10 1 0.01 -0.09 -0.09 0.00 -0.20 0.13 0.41 -0.04 -0.06 11 1 -0.20 -0.09 -0.09 0.27 -0.23 0.11 0.16 -0.04 -0.08 12 6 0.06 -0.17 0.05 0.10 0.03 -0.15 -0.06 -0.06 0.03 13 1 0.06 -0.34 0.17 0.10 -0.06 -0.09 -0.06 -0.01 -0.20 14 1 0.10 -0.28 0.10 0.09 -0.04 -0.11 -0.21 -0.24 0.21 15 1 0.22 -0.11 -0.21 0.16 0.06 -0.26 -0.12 -0.08 -0.09 16 7 -0.12 0.07 0.08 0.01 0.12 -0.08 0.12 0.08 0.14 17 6 0.06 -0.03 -0.05 -0.01 -0.03 0.02 -0.11 -0.15 -0.27 18 7 0.07 0.01 0.02 -0.01 0.00 0.00 -0.13 0.03 0.05 13 14 15 A A A Frequencies -- 745.5452 895.3948 911.4933 Red. masses -- 4.1986 3.2295 2.6622 Frc consts -- 1.3750 1.5255 1.3032 IR Inten -- 0.2505 28.1660 19.5347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.15 0.26 0.07 -0.13 -0.22 0.00 -0.12 0.07 2 1 0.07 0.18 0.27 0.09 -0.12 -0.13 0.14 -0.08 -0.47 3 1 0.07 0.14 0.29 0.09 -0.05 -0.17 -0.14 0.37 0.31 4 6 0.09 -0.27 0.00 0.05 -0.03 0.03 -0.07 0.17 0.02 5 1 0.07 -0.29 -0.02 -0.03 -0.15 -0.06 0.05 -0.03 -0.04 6 1 0.03 -0.16 -0.03 -0.15 0.29 -0.05 -0.01 0.18 -0.01 7 1 0.09 -0.28 -0.03 0.05 -0.28 -0.07 -0.08 0.23 -0.03 8 6 -0.15 0.01 0.01 -0.19 0.02 0.04 0.00 -0.04 0.02 9 1 -0.16 0.01 0.01 -0.31 -0.02 -0.10 0.28 0.05 -0.05 10 1 -0.15 0.00 0.01 0.25 -0.05 -0.09 0.00 0.07 -0.04 11 1 -0.16 0.01 0.01 -0.32 -0.07 -0.06 -0.27 0.07 -0.01 12 6 0.09 0.13 -0.23 0.05 0.05 -0.02 0.07 0.07 -0.16 13 1 0.09 0.11 -0.26 0.05 0.08 -0.28 0.08 0.14 -0.18 14 1 0.03 0.05 -0.16 -0.15 -0.18 0.22 0.01 0.10 -0.15 15 1 0.07 0.13 -0.26 -0.03 0.02 -0.16 -0.06 0.01 0.05 16 7 0.00 0.03 0.04 0.15 0.10 0.18 0.00 -0.18 0.10 17 6 -0.01 -0.06 -0.10 -0.04 0.02 0.04 0.00 0.06 -0.03 18 7 -0.01 0.01 0.02 -0.07 -0.01 -0.01 0.00 -0.01 0.01 16 17 18 A A A Frequencies -- 962.4258 990.4398 1008.5766 Red. masses -- 2.8723 2.9635 1.5781 Frc consts -- 1.5675 1.7128 0.9458 IR Inten -- 14.5961 19.9563 2.1767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.06 -0.10 0.32 0.00 0.00 0.00 0.14 -0.08 2 1 -0.14 -0.06 -0.05 0.47 0.05 0.10 -0.32 0.02 0.38 3 1 -0.14 -0.01 -0.08 0.47 0.06 0.10 0.32 -0.32 -0.20 4 6 -0.02 -0.12 0.03 -0.03 -0.03 -0.01 -0.01 0.04 0.05 5 1 0.21 -0.36 -0.01 0.11 -0.05 0.04 0.04 -0.22 -0.08 6 1 0.11 -0.02 -0.07 0.15 -0.20 0.00 -0.08 0.29 -0.06 7 1 -0.02 0.30 -0.05 -0.03 0.27 0.03 -0.02 0.00 -0.12 8 6 0.18 0.03 0.04 0.06 0.01 0.01 0.00 -0.04 0.02 9 1 -0.06 -0.05 -0.10 -0.06 -0.03 -0.07 0.23 0.04 -0.05 10 1 0.46 -0.03 -0.04 0.23 -0.03 -0.04 0.00 0.09 -0.05 11 1 -0.06 -0.06 -0.09 -0.05 -0.05 -0.07 -0.22 0.06 -0.01 12 6 -0.01 0.09 -0.09 -0.03 0.01 -0.03 0.01 -0.02 -0.06 13 1 -0.02 -0.18 0.22 -0.03 -0.10 0.24 0.02 0.10 0.07 14 1 0.10 -0.05 -0.06 0.15 0.09 -0.16 0.08 0.20 -0.23 15 1 0.20 0.17 -0.30 0.11 0.06 -0.03 -0.03 -0.04 0.24 16 7 -0.19 0.07 0.13 -0.10 0.00 -0.01 0.00 -0.08 0.04 17 6 0.05 0.01 0.02 -0.11 0.03 0.05 0.00 -0.07 0.04 18 7 0.08 0.00 0.00 -0.18 -0.01 -0.01 0.00 0.01 -0.01 19 20 21 A A A Frequencies -- 1076.8582 1138.0229 1138.8632 Red. masses -- 1.1927 1.3216 1.3262 Frc consts -- 0.8149 1.0084 1.0135 IR Inten -- 0.0049 0.2220 0.9585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.06 0.03 -0.02 0.01 0.04 2 1 0.00 0.00 -0.01 0.32 0.07 0.01 -0.05 -0.01 -0.05 3 1 0.00 0.01 0.00 -0.27 0.03 -0.05 -0.18 -0.03 -0.05 4 6 0.06 0.02 -0.04 0.06 0.00 0.08 0.00 0.01 -0.05 5 1 -0.22 0.32 0.01 -0.07 -0.26 -0.12 -0.04 0.20 0.04 6 1 -0.14 -0.05 0.09 -0.21 0.47 -0.05 0.04 -0.18 0.04 7 1 0.06 -0.36 0.09 0.06 -0.27 -0.18 0.01 -0.03 0.09 8 6 0.00 -0.06 0.04 0.00 0.01 -0.03 -0.02 0.06 0.10 9 1 0.37 0.06 -0.10 -0.03 0.00 0.07 -0.32 -0.03 -0.20 10 1 0.01 0.15 -0.09 -0.12 -0.03 0.04 0.55 -0.05 -0.07 11 1 -0.37 0.11 0.00 0.16 0.01 0.02 -0.27 -0.17 -0.13 12 6 -0.06 0.04 0.00 -0.06 -0.05 -0.03 -0.02 -0.07 -0.03 13 1 -0.06 -0.26 0.28 -0.05 -0.02 0.29 -0.02 0.10 0.14 14 1 0.15 -0.10 -0.01 0.17 0.20 -0.29 0.12 0.23 -0.28 15 1 0.22 0.15 -0.28 0.08 0.00 0.18 -0.01 -0.07 0.30 16 7 0.00 0.00 0.00 -0.01 0.04 -0.02 0.05 0.00 -0.02 17 6 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 0.00 -0.02 18 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1221.3787 1259.7618 1295.7443 Red. masses -- 1.2887 1.8207 1.9444 Frc consts -- 1.1327 1.7024 1.9234 IR Inten -- 0.0091 1.1450 0.3200 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.02 -0.03 -0.05 -0.03 -0.02 -0.04 2 1 -0.39 -0.16 -0.23 0.18 0.06 0.16 0.01 0.00 0.06 3 1 0.40 0.12 0.26 0.17 0.10 0.12 0.01 0.06 0.03 4 6 0.04 0.04 -0.01 0.10 0.00 -0.06 -0.05 -0.03 -0.08 5 1 -0.12 0.11 -0.03 -0.27 0.35 -0.02 0.15 0.22 0.14 6 1 -0.11 0.05 0.06 -0.23 -0.07 0.12 0.15 -0.33 -0.01 7 1 0.05 -0.23 0.02 0.10 -0.32 0.13 -0.05 0.22 0.22 8 6 0.00 0.08 -0.05 0.05 -0.01 -0.01 -0.03 -0.05 -0.08 9 1 -0.36 -0.03 0.11 0.02 -0.02 0.04 0.19 0.02 0.22 10 1 0.00 -0.16 0.10 -0.03 0.01 0.02 -0.33 0.01 0.01 11 1 0.36 -0.11 -0.02 0.01 0.04 0.01 0.19 0.18 0.13 12 6 -0.04 0.02 -0.03 0.10 -0.06 -0.03 -0.05 -0.05 -0.07 13 1 -0.04 -0.12 0.18 0.10 0.28 -0.22 -0.05 0.08 0.30 14 1 0.11 -0.02 -0.07 -0.24 0.15 0.00 0.15 0.16 -0.29 15 1 0.11 0.08 -0.07 -0.27 -0.19 0.30 0.15 0.01 0.25 16 7 0.00 -0.07 0.04 -0.17 0.04 0.06 0.09 0.09 0.16 17 6 0.00 -0.04 0.02 0.00 0.01 0.02 0.00 0.00 0.00 18 7 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1332.7592 1395.0422 1451.6684 Red. masses -- 1.5047 1.3768 1.1421 Frc consts -- 1.5748 1.5786 1.4180 IR Inten -- 3.3704 7.8938 8.2044 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 0.14 0.03 0.05 0.00 0.00 0.00 2 1 0.38 0.20 0.39 -0.47 -0.23 -0.41 0.02 0.01 0.06 3 1 -0.40 -0.24 -0.38 -0.46 -0.24 -0.39 -0.02 0.01 -0.01 4 6 0.00 0.04 -0.04 0.02 0.00 -0.01 0.03 -0.08 -0.01 5 1 -0.01 0.10 -0.01 -0.03 0.00 -0.03 -0.20 0.38 0.15 6 1 -0.04 -0.15 0.08 -0.05 -0.05 0.05 -0.24 0.38 -0.13 7 1 0.00 -0.10 0.12 0.02 -0.07 0.03 0.02 0.47 0.04 8 6 0.00 0.06 -0.03 0.03 -0.01 -0.02 0.02 0.01 0.00 9 1 -0.17 0.00 0.12 -0.09 -0.05 0.07 -0.14 -0.05 0.01 10 1 0.00 -0.20 0.12 -0.20 0.03 0.04 -0.13 -0.01 0.06 11 1 0.17 -0.10 -0.06 -0.09 0.09 -0.01 -0.12 0.00 -0.06 12 6 0.00 0.06 -0.02 0.02 -0.01 0.00 -0.02 -0.02 0.05 13 1 0.00 -0.15 0.02 0.02 0.06 -0.04 -0.02 0.11 -0.28 14 1 0.04 -0.14 0.09 -0.05 0.07 -0.02 0.18 0.18 -0.17 15 1 0.01 0.06 -0.08 -0.03 -0.02 -0.02 0.13 0.05 -0.26 16 7 0.00 -0.14 0.08 -0.05 0.03 0.05 0.01 -0.04 0.01 17 6 0.00 0.03 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 18 7 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1454.2274 1475.9244 1483.9956 Red. masses -- 1.1435 1.0920 1.0432 Frc consts -- 1.4247 1.4016 1.3536 IR Inten -- 8.4921 2.7416 0.0774 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.07 -0.02 -0.03 0.00 0.00 0.00 2 1 -0.01 -0.01 -0.06 -0.35 -0.17 0.48 0.00 0.00 -0.01 3 1 -0.03 -0.06 -0.05 -0.36 0.50 0.10 0.02 -0.01 0.00 4 6 0.00 0.02 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.01 5 1 0.02 -0.09 -0.05 0.07 0.10 0.09 0.18 0.20 0.21 6 1 0.01 -0.11 0.06 0.04 0.12 -0.09 0.31 0.16 -0.23 7 1 0.00 -0.12 0.02 0.00 -0.04 0.01 -0.02 -0.23 -0.11 8 6 -0.07 0.00 0.00 -0.02 0.01 0.02 0.00 0.03 -0.01 9 1 0.38 0.14 0.03 0.16 0.06 -0.20 0.14 0.06 0.17 10 1 0.39 -0.08 -0.14 0.00 0.00 0.01 -0.02 -0.30 0.18 11 1 0.40 -0.05 0.14 0.16 -0.20 -0.04 -0.16 -0.13 -0.15 12 6 -0.01 -0.03 0.06 0.00 0.01 -0.01 0.03 -0.02 0.01 13 1 -0.01 0.18 -0.34 0.00 0.03 -0.01 0.02 0.02 0.25 14 1 0.16 0.26 -0.21 0.02 -0.12 0.06 -0.32 0.31 -0.04 15 1 0.13 0.04 -0.33 0.05 0.02 0.12 -0.15 -0.07 -0.33 16 7 -0.04 0.00 0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 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 31 32 33 A A A Frequencies -- 1495.2165 1495.5806 1502.2675 Red. masses -- 1.0549 1.0476 1.1318 Frc consts -- 1.3895 1.3805 1.5050 IR Inten -- 1.9499 1.5410 2.8964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.03 2 1 0.09 0.04 -0.06 0.05 0.02 -0.08 0.03 0.02 -0.21 3 1 0.07 -0.09 -0.02 0.07 -0.06 0.00 0.03 -0.20 -0.10 4 6 0.00 0.02 0.00 -0.02 0.01 -0.04 0.02 -0.05 -0.01 5 1 -0.04 -0.10 -0.08 0.47 -0.10 0.11 -0.08 0.13 0.05 6 1 0.03 -0.14 0.07 -0.17 0.14 -0.03 -0.28 0.22 -0.02 7 1 0.00 -0.05 -0.05 -0.01 -0.19 0.51 0.02 0.32 0.16 8 6 0.02 0.02 0.02 0.02 0.00 0.03 -0.06 0.01 0.01 9 1 0.05 0.02 -0.31 -0.06 -0.02 -0.35 0.31 0.12 -0.16 10 1 -0.31 -0.02 0.17 -0.23 0.19 0.01 0.17 -0.04 -0.06 11 1 -0.04 -0.35 -0.21 0.08 -0.18 -0.07 0.31 -0.20 0.03 12 6 -0.02 -0.04 0.00 0.00 0.01 0.02 0.02 0.01 -0.05 13 1 -0.01 0.52 0.03 0.00 -0.19 -0.11 0.02 0.00 0.39 14 1 -0.12 -0.07 0.08 0.10 0.13 -0.11 -0.31 -0.11 0.18 15 1 0.46 0.15 -0.05 -0.17 -0.06 -0.09 -0.07 -0.02 0.11 16 7 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 6 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 34 35 36 A A A Frequencies -- 1518.8507 1519.9688 1533.0489 Red. masses -- 1.0575 1.0532 1.0571 Frc consts -- 1.4373 1.4336 1.4638 IR Inten -- 44.3486 37.0037 60.6117 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 0.01 0.01 0.01 0.00 0.00 2 1 -0.04 -0.02 0.21 0.08 0.04 -0.05 -0.03 -0.01 0.07 3 1 -0.09 0.16 0.05 0.00 -0.11 -0.07 -0.02 0.07 0.03 4 6 0.01 0.02 0.00 -0.02 -0.01 0.01 -0.01 0.01 -0.02 5 1 -0.15 -0.19 -0.18 0.05 0.28 0.19 0.33 -0.09 0.07 6 1 -0.16 -0.19 0.19 0.33 0.15 -0.23 -0.20 0.17 -0.02 7 1 0.01 0.15 0.01 -0.02 -0.20 -0.22 0.00 -0.09 0.39 8 6 0.01 -0.02 0.01 0.00 -0.03 0.01 0.00 -0.01 -0.02 9 1 -0.21 -0.08 -0.13 -0.25 -0.09 -0.23 -0.12 -0.05 0.34 10 1 -0.06 0.24 -0.12 0.03 0.43 -0.26 0.22 -0.06 -0.07 11 1 0.07 0.11 0.10 0.27 0.17 0.22 -0.14 0.31 0.12 12 6 0.02 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.02 -0.01 13 1 0.01 0.05 0.30 0.00 0.14 0.05 0.00 0.36 0.09 14 1 -0.35 0.36 -0.05 -0.07 -0.05 0.05 -0.17 -0.11 0.13 15 1 -0.11 -0.05 -0.42 0.12 0.04 0.00 0.32 0.10 -0.02 16 7 0.04 -0.02 0.00 -0.02 -0.03 0.02 -0.01 -0.02 -0.04 17 6 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 37 38 39 A A A Frequencies -- 2384.3912 3087.9678 3089.3963 Red. masses -- 12.6093 1.0443 1.0373 Frc consts -- 42.2372 5.8672 5.8331 IR Inten -- 7.6222 0.7611 0.1611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.00 0.03 -0.02 -0.03 -0.02 0.01 0.02 2 1 -0.06 -0.01 0.01 -0.18 0.45 -0.02 0.13 -0.33 0.01 3 1 -0.06 0.02 0.00 -0.18 -0.24 0.39 0.13 0.17 -0.27 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.01 -0.02 0.03 0.00 -0.01 0.01 6 1 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 9 1 0.00 0.00 0.00 0.13 -0.41 0.00 0.08 -0.25 0.00 10 1 0.00 0.00 0.00 0.12 0.18 0.32 0.08 0.12 0.20 11 1 0.00 0.00 0.00 0.13 0.20 -0.35 0.07 0.12 -0.21 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 13 1 0.00 0.00 0.00 0.03 0.00 0.00 0.41 -0.01 0.00 14 1 0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.15 -0.21 -0.33 15 1 0.00 0.00 0.00 -0.01 0.03 0.00 -0.16 0.43 0.01 16 7 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.80 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.58 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3090.0948 3096.8594 3145.0145 Red. masses -- 1.0333 1.0360 1.1089 Frc consts -- 5.8134 5.8541 6.4625 IR Inten -- 0.3395 0.3216 2.1266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.02 -0.01 -0.02 0.00 -0.08 0.05 2 1 0.08 -0.21 0.01 -0.10 0.25 -0.01 -0.27 0.65 -0.01 3 1 0.09 0.12 -0.19 -0.10 -0.13 0.21 0.27 0.34 -0.56 4 6 -0.01 0.03 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 5 1 -0.17 -0.22 0.40 -0.13 -0.17 0.31 0.00 0.00 0.01 6 1 -0.16 -0.19 -0.37 -0.12 -0.15 -0.28 0.01 0.01 0.02 7 1 0.44 0.01 -0.01 0.34 0.00 -0.01 -0.01 0.00 0.00 8 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 9 1 0.05 -0.16 0.00 -0.08 0.26 0.00 0.01 -0.03 0.00 10 1 0.05 0.08 0.14 -0.08 -0.12 -0.20 0.00 0.00 0.00 11 1 0.05 0.09 -0.15 -0.08 -0.13 0.23 -0.01 -0.01 0.02 12 6 0.01 0.01 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.00 13 1 -0.23 0.00 0.00 0.29 -0.01 0.00 0.01 0.00 0.00 14 1 0.09 0.12 0.18 -0.11 -0.14 -0.23 -0.01 -0.01 -0.02 15 1 0.08 -0.23 -0.01 -0.11 0.30 0.01 0.00 -0.01 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 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 -- 3189.8101 3192.4267 3192.9778 Red. masses -- 1.1093 1.1098 1.1093 Frc consts -- 6.6501 6.6641 6.6633 IR Inten -- 0.0036 0.1024 0.1487 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 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.03 0.00 3 1 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.03 4 6 0.01 0.00 -0.03 0.01 0.00 -0.03 -0.02 0.00 0.07 5 1 -0.10 -0.13 0.23 -0.08 -0.11 0.20 0.19 0.25 -0.45 6 1 0.08 0.09 0.17 0.08 0.09 0.16 -0.16 -0.19 -0.35 7 1 -0.11 0.00 0.00 -0.08 0.00 -0.01 0.15 0.00 0.01 8 6 0.00 -0.07 0.04 0.00 0.00 0.06 0.00 -0.06 0.00 9 1 -0.17 0.55 0.01 0.00 -0.01 0.01 -0.15 0.46 0.00 10 1 0.01 0.00 0.03 -0.16 -0.23 -0.39 0.08 0.11 0.21 11 1 0.16 0.25 -0.45 0.13 0.21 -0.35 0.08 0.12 -0.22 12 6 -0.02 0.04 0.02 0.02 -0.06 -0.03 0.01 -0.03 -0.01 13 1 0.15 0.00 0.00 -0.17 -0.01 -0.01 -0.09 0.00 0.00 14 1 -0.10 -0.13 -0.21 0.16 0.19 0.32 0.07 0.09 0.15 15 1 0.13 -0.35 -0.01 -0.18 0.50 0.01 -0.09 0.26 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 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 -- 3196.5619 3197.3136 3201.6807 Red. masses -- 1.1089 1.1099 1.1093 Frc consts -- 6.6760 6.6851 6.6996 IR Inten -- 0.0466 0.0015 0.3364 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 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.01 0.00 -0.04 -0.06 -0.02 -0.01 -0.06 -0.02 -0.03 5 1 -0.13 -0.16 0.30 0.07 0.09 -0.18 0.01 0.02 -0.05 6 1 0.10 0.12 0.21 0.11 0.14 0.26 0.17 0.21 0.41 7 1 -0.15 0.00 0.00 0.56 0.00 -0.01 0.55 0.00 -0.01 8 6 0.00 -0.03 -0.06 0.00 0.01 0.02 0.00 -0.01 -0.02 9 1 -0.08 0.25 -0.01 0.01 -0.04 0.00 -0.02 0.08 0.00 10 1 0.19 0.28 0.48 -0.05 -0.08 -0.13 0.07 0.09 0.16 11 1 -0.09 -0.14 0.23 0.03 0.05 -0.08 -0.02 -0.04 0.06 12 6 0.04 -0.03 0.00 0.06 0.02 0.03 -0.05 -0.02 -0.03 13 1 -0.40 0.00 0.00 -0.51 0.01 0.00 0.45 -0.01 0.00 14 1 0.01 0.00 0.00 -0.17 -0.24 -0.38 0.15 0.21 0.34 15 1 -0.12 0.32 0.01 0.00 0.03 0.01 0.00 -0.02 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 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 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 Atom 17 has atomic number 6 and mass 12.00000 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 -- 403.175801027.428791037.29757 X 0.87632 -0.48172 0.00262 Y 0.24047 0.44215 0.86411 Z 0.41742 0.75660 -0.50330 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21483 0.08430 0.08350 Rotational constants (GHZ): 4.47631 1.75656 1.73985 Zero-point vibrational energy 426519.8 (Joules/Mol) 101.94067 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 131.53 221.52 302.14 401.37 415.13 (Kelvin) 471.04 504.69 543.10 598.78 624.48 635.75 820.66 1072.67 1288.27 1311.43 1384.71 1425.02 1451.11 1549.36 1637.36 1638.57 1757.29 1812.51 1864.28 1917.54 2007.15 2088.62 2092.31 2123.52 2135.14 2151.28 2151.80 2161.43 2185.28 2186.89 2205.71 3430.60 4442.89 4444.95 4445.95 4455.68 4524.97 4589.42 4593.18 4593.98 4599.13 4600.22 4606.50 Zero-point correction= 0.162453 (Hartree/Particle) Thermal correction to Energy= 0.170696 Thermal correction to Enthalpy= 0.171640 Thermal correction to Gibbs Free Energy= 0.130594 Sum of electronic and zero-point Energies= -306.231316 Sum of electronic and thermal Energies= -306.223073 Sum of electronic and thermal Enthalpies= -306.222129 Sum of electronic and thermal Free Energies= -306.263175 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.113 30.300 86.389 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.336 24.339 19.144 Vibration 1 0.602 1.955 3.630 Vibration 2 0.619 1.898 2.623 Vibration 3 0.642 1.826 2.044 Vibration 4 0.679 1.712 1.540 Vibration 5 0.685 1.695 1.483 Vibration 6 0.711 1.621 1.273 Vibration 7 0.728 1.574 1.163 Vibration 8 0.748 1.518 1.049 Vibration 9 0.779 1.435 0.905 Vibration 10 0.795 1.396 0.846 Vibration 11 0.802 1.379 0.821 Vibration 12 0.926 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.853280D-60 -60.068909 -138.313774 Total V=0 0.450854D+15 14.654036 33.742164 Vib (Bot) 0.937898D-73 -73.027844 -168.152826 Vib (Bot) 1 0.224856D+01 0.351905 0.810291 Vib (Bot) 2 0.131547D+01 0.119080 0.274191 Vib (Bot) 3 0.945804D+00 -0.024199 -0.055720 Vib (Bot) 4 0.689568D+00 -0.161423 -0.371689 Vib (Bot) 5 0.663322D+00 -0.178276 -0.410495 Vib (Bot) 6 0.571627D+00 -0.242887 -0.559268 Vib (Bot) 7 0.525701D+00 -0.279261 -0.643022 Vib (Bot) 8 0.479835D+00 -0.318908 -0.734312 Vib (Bot) 9 0.423141D+00 -0.373515 -0.860049 Vib (Bot) 10 0.400169D+00 -0.397756 -0.915868 Vib (Bot) 11 0.390641D+00 -0.408222 -0.939965 Vib (Bot) 12 0.269721D+00 -0.569085 -1.310367 Vib (V=0) 0.495564D+02 1.695100 3.903111 Vib (V=0) 1 0.280348D+01 0.447698 1.030862 Vib (V=0) 2 0.190729D+01 0.280416 0.645681 Vib (V=0) 3 0.156983D+01 0.195854 0.450970 Vib (V=0) 4 0.135177D+01 0.130901 0.301412 Vib (V=0) 5 0.133066D+01 0.124067 0.285675 Vib (V=0) 6 0.125945D+01 0.100179 0.230672 Vib (V=0) 7 0.122551D+01 0.088316 0.203355 Vib (V=0) 8 0.119300D+01 0.076639 0.176467 Vib (V=0) 9 0.115502D+01 0.062589 0.144116 Vib (V=0) 10 0.114042D+01 0.057064 0.131395 Vib (V=0) 11 0.113451D+01 0.054808 0.126199 Vib (V=0) 12 0.106811D+01 0.028616 0.065891 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234650D+06 5.370421 12.365852 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004876 0.000014818 0.000020316 2 1 -0.000002055 0.000005085 -0.000013374 3 1 -0.000000847 -0.000005604 -0.000003685 4 6 -0.000005811 -0.000000179 -0.000002286 5 1 -0.000001484 0.000001520 0.000008993 6 1 0.000001229 -0.000006425 -0.000000308 7 1 0.000009175 0.000008210 0.000001768 8 6 0.000003534 -0.000005523 -0.000006041 9 1 -0.000000553 0.000004407 -0.000004155 10 1 0.000000175 -0.000009815 -0.000008803 11 1 0.000001059 -0.000004297 0.000005790 12 6 -0.000006341 -0.000006086 -0.000004057 13 1 0.000006030 -0.000005632 0.000004773 14 1 -0.000000652 -0.000006432 -0.000007145 15 1 -0.000004996 0.000001564 -0.000001263 16 7 0.000007922 0.000000194 0.000002259 17 6 -0.000022814 0.000005003 0.000002040 18 7 0.000021305 0.000009192 0.000005179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022814 RMS 0.000007534 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 --- 0.00101 0.00237 0.00308 0.00337 0.00611 Eigenvalues --- 0.01010 0.01202 0.01562 0.01711 0.02434 Eigenvalues --- 0.02921 0.05327 0.06342 0.06407 0.06553 Eigenvalues --- 0.06707 0.06874 0.07491 0.08046 0.08652 Eigenvalues --- 0.10272 0.10835 0.11015 0.11029 0.11909 Eigenvalues --- 0.12747 0.12772 0.15810 0.18580 0.19351 Eigenvalues --- 0.19889 0.22997 0.39729 0.42174 0.42495 Eigenvalues --- 0.55572 0.62405 0.65479 0.65751 0.76083 Eigenvalues --- 0.77899 0.83283 0.87333 0.90359 0.91583 Eigenvalues --- 0.93414 0.94031 2.74518 Angle between quadratic step and forces= 83.01 degrees. Linear search not attempted -- first point. TrRot= -0.000053 -0.000063 0.000048 -0.000022 -0.000028 -0.000022 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.62978 0.00000 0.00000 0.00001 0.00000 0.62979 Y1 2.61676 0.00001 0.00000 0.00042 0.00033 2.61709 Z1 2.33399 0.00002 0.00000 -0.00016 -0.00009 2.33390 X2 -0.12600 0.00000 0.00000 0.00051 0.00059 -0.12541 Y2 4.53986 0.00001 0.00000 0.00061 0.00055 4.54041 Z2 2.30359 -0.00001 0.00000 -0.00082 -0.00078 2.30282 X3 -0.12891 0.00000 0.00000 -0.00050 -0.00059 -0.12950 Y3 1.63148 -0.00001 0.00000 0.00082 0.00077 1.63224 Z3 3.98441 0.00000 0.00000 -0.00015 -0.00011 3.98430 X4 0.59000 -0.00001 0.00000 0.00029 0.00017 0.59018 Y4 -1.45236 0.00000 0.00000 0.00027 0.00018 -1.45218 Z4 -0.03684 0.00000 0.00000 -0.00006 0.00000 -0.03684 X5 -0.10532 0.00000 0.00000 0.00106 0.00086 -0.10446 Y5 -2.40165 0.00000 0.00000 0.00047 0.00041 -2.40124 Z5 1.65484 0.00001 0.00000 0.00039 0.00044 1.65527 X6 -0.15067 0.00000 0.00000 -0.00024 -0.00035 -0.15102 Y6 -2.37691 -0.00001 0.00000 -0.00011 -0.00017 -2.37708 Z6 -1.72132 0.00000 0.00000 0.00037 0.00041 -1.72091 X7 2.64891 0.00001 0.00000 0.00030 0.00018 2.64910 Y7 -1.46211 0.00001 0.00000 0.00061 0.00043 -1.46168 Z7 -0.06572 0.00000 0.00000 -0.00084 -0.00072 -0.06644 X8 -3.18514 0.00000 0.00000 0.00000 0.00001 -3.18514 Y8 1.29452 -0.00001 0.00000 -0.00021 -0.00014 1.29439 Z8 0.04128 -0.00001 0.00000 0.00008 0.00004 0.04132 X9 -3.83140 0.00000 0.00000 -0.00025 -0.00016 -3.83156 Y9 3.25105 0.00000 0.00000 -0.00028 -0.00017 3.25087 Z9 0.04584 0.00000 0.00000 0.00008 0.00002 0.04585 X10 -3.88682 0.00000 0.00000 0.00005 0.00006 -3.88676 Y10 0.32627 -0.00001 0.00000 -0.00037 -0.00027 0.32601 Z10 -1.63517 -0.00001 0.00000 0.00012 0.00006 -1.63511 X11 -3.83341 0.00000 0.00000 0.00026 0.00017 -3.83324 Y11 0.32189 0.00000 0.00000 -0.00028 -0.00017 0.32171 Z11 1.73816 0.00001 0.00000 0.00017 0.00011 1.73826 X12 0.59127 -0.00001 0.00000 -0.00035 -0.00022 0.59104 Y12 2.59853 -0.00001 0.00000 0.00014 0.00005 2.59858 Z12 -2.37456 0.00000 0.00000 -0.00022 -0.00015 -2.37471 X13 2.65021 0.00001 0.00000 -0.00033 -0.00020 2.65001 Y13 2.57592 -0.00001 0.00000 0.00063 0.00045 2.57637 Z13 -2.39830 0.00000 0.00000 -0.00011 0.00001 -2.39829 X14 -0.15158 0.00000 0.00000 -0.00004 0.00010 -0.15148 Y14 1.60439 -0.00001 0.00000 -0.00024 -0.00030 1.60409 Z14 -4.01786 -0.00001 0.00000 -0.00016 -0.00012 -4.01798 X15 -0.10139 0.00000 0.00000 -0.00090 -0.00069 -0.10208 Y15 4.53919 0.00000 0.00000 -0.00004 -0.00010 4.53909 Z15 -2.34785 0.00000 0.00000 -0.00043 -0.00039 -2.34824 X16 -0.32957 0.00001 0.00000 0.00000 0.00001 -0.32956 Y16 1.25665 0.00000 0.00000 0.00016 0.00011 1.25676 Z16 -0.02175 0.00000 0.00000 -0.00008 -0.00004 -0.02180 X17 3.38640 -0.00002 0.00000 0.00002 0.00002 3.38642 Y17 2.67051 0.00001 0.00000 -0.00035 -0.00056 2.66995 Z17 2.43044 0.00000 0.00000 0.00027 0.00041 2.43085 X18 5.57732 0.00002 0.00000 0.00004 0.00004 5.57735 Y18 2.69094 0.00001 0.00000 -0.00108 -0.00139 2.68955 Z18 2.46846 0.00001 0.00000 0.00068 0.00089 2.46935 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001388 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-5.997037D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RB3LYP|6-31G(d,p)|C5H11N2(1+)|NF51 1|13-Oct-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity||[N( CH3)3(CH2CN)]+ frequency||1,1|C,0.333267,1.384729,1.235093|H,-0.066677 ,2.402392,1.219009|H,-0.068214,0.863341,2.108459|C,0.312217,-0.768556, -0.019497|H,-0.055731,-1.2709,0.875701|H,-0.079731,-1.257807,-0.910885 |H,1.401745,-0.773713,-0.03478|C,-1.685505,0.685032,0.021846|H,-2.0274 92,1.720379,0.024256|H,-2.056817,0.172655,-0.865294|H,-2.028554,0.1703 35,0.919793|C,0.312885,1.375084,-1.256563|H,1.402429,1.363117,-1.26912 4|H,-0.080212,0.849005,-2.126162|H,-0.053652,2.402038,-1.242429|N,-0.1 74399,0.664992,-0.011512|C,1.792008,1.413171,1.286131|N,2.951388,1.423 984,1.306251||Version=EM64W-G09RevD.01|HF=-306.3937692|RMSD=4.370e-009 |RMSF=7.534e-006|ZeroPoint=0.1624528|Thermal=0.1706961|Dipole=-2.15027 4,-0.3591301,-0.624366|DipoleDeriv=0.4022125,0.0838786,0.1452009,0.144 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File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 18:19:41 2013.