Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4524. 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 04-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\nl411\Desktop\Mini Project\Part 2\nl_mlc5_opt2_631g_dp_fre q.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=con ver=9 ---------------------------------------------------------------------- 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -3.32485 1.26682 -0.05047 H -3.65803 2.30243 -0.11263 H -3.68623 0.70123 -0.9099 H -3.6798 0.81133 0.87369 C -1.33713 -0.19854 0.03019 C -1.29021 2.0029 1.15094 H -0.24687 -0.2132 0.03603 H -1.71974 -0.64072 0.94973 H -1.71862 -0.74569 -0.83238 H -1.68005 1.53455 2.05437 H -0.20051 1.96245 1.1482 H -1.63005 3.03613 1.08516 N -1.81129 1.2348 -0.04507 C -1.26913 1.84287 -1.33585 H -0.17845 1.76928 -1.30713 H -1.63986 1.24068 -2.16996 C -1.68051 3.23487 -1.49188 N -2.01875 4.3392 -1.59555 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 -3.324854 1.266817 -0.050471 2 1 0 -3.658028 2.302431 -0.112634 3 1 0 -3.686231 0.701228 -0.909899 4 1 0 -3.679797 0.811330 0.873686 5 6 0 -1.337134 -0.198538 0.030190 6 6 0 -1.290213 2.002899 1.150940 7 1 0 -0.246869 -0.213203 0.036029 8 1 0 -1.719735 -0.640715 0.949733 9 1 0 -1.718620 -0.745689 -0.832378 10 1 0 -1.680052 1.534546 2.054370 11 1 0 -0.200508 1.962449 1.148195 12 1 0 -1.630047 3.036128 1.085157 13 7 0 -1.811288 1.234799 -0.045066 14 6 0 -1.269128 1.842867 -1.335851 15 1 0 -0.178449 1.769277 -1.307134 16 1 0 -1.639860 1.240676 -2.169958 17 6 0 -1.680512 3.234873 -1.491876 18 7 0 -2.018751 4.339202 -1.595549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089663 0.000000 3 H 1.090459 1.788932 0.000000 4 H 1.089734 1.787927 1.786992 0.000000 5 C 2.470790 3.414937 2.685443 2.686892 0.000000 6 C 2.474867 2.700534 3.417939 2.684552 2.470750 7 H 3.416421 4.241052 3.682414 3.679175 1.090379 8 H 2.686167 3.680722 3.020952 2.440504 1.089708 9 H 2.691012 3.683798 2.443578 3.030046 1.090380 10 H 2.684662 3.032811 3.675060 2.432290 2.686722 11 H 3.417929 3.695906 4.239893 3.675035 2.685464 12 H 2.700460 2.466926 3.695930 3.032478 3.414940 13 N 1.513914 2.134210 2.132615 2.124796 1.511602 14 C 2.491996 2.722922 2.706873 3.428913 2.457240 15 H 3.425132 3.717331 3.688232 4.234746 2.646372 16 H 2.707788 3.071304 2.463004 3.689099 2.646437 17 C 2.941896 2.585020 3.283438 3.932758 3.771327 18 N 3.678685 3.005778 4.060229 4.615417 4.868132 6 7 8 9 10 6 C 0.000000 7 H 2.691227 0.000000 8 H 2.685827 1.785205 0.000000 9 H 3.416404 1.789895 1.785200 0.000000 10 H 1.089732 3.030238 2.439991 3.678896 0.000000 11 H 1.090459 2.443875 3.020580 3.682573 1.786982 12 H 1.089668 3.684020 3.680429 4.241100 1.787910 13 N 1.513911 2.133235 2.124985 2.133256 2.124783 14 C 2.492024 2.674788 3.405161 2.675098 3.428924 15 H 2.707901 2.395620 3.643772 2.987068 3.689122 16 H 3.425142 2.986732 3.643965 2.396032 4.234728 17 C 2.941865 4.034731 4.580740 4.035005 3.932807 18 N 3.678625 5.150340 5.600665 5.150595 4.615487 11 12 13 14 15 11 H 0.000000 12 H 1.788950 0.000000 13 N 2.132594 2.134254 0.000000 14 C 2.706794 2.723126 1.526372 0.000000 15 H 2.463015 3.071662 2.131817 1.093536 0.000000 16 H 3.688201 3.717461 2.131804 1.093531 1.777528 17 C 3.283207 2.585178 2.471974 1.459884 2.106726 18 N 4.059938 3.005874 3.476256 2.619364 3.174021 16 17 18 16 H 0.000000 17 C 2.106720 0.000000 18 N 3.174014 1.159610 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): 4.4765664 1.7564238 1.7396846 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 315.9056335541 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) = -306.393761169 A.U. after 15 cycles NFock= 15 Conv=0.41D-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= 5.29D+01 3.61D+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= 8.28D+00 5.97D-01. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 8.07D-02 5.83D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 1.08D-04 1.40D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 9.67D-08 4.50D-05. 23 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 6.21D-11 1.77D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 5.29D-14 5.69D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-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 -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93738 -0.83533 -0.74402 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66918 -0.65223 -0.61722 -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 -- -0.18183 -0.14118 -0.12381 -0.08299 -0.07808 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00411 0.01292 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03897 0.17189 0.27895 Alpha virt. eigenvalues -- 0.27957 0.28843 0.29389 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39367 0.41894 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57855 0.58819 Alpha virt. eigenvalues -- 0.60940 0.61921 0.63651 0.64204 0.66896 Alpha virt. eigenvalues -- 0.68196 0.68247 0.69545 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74516 0.77622 0.77825 0.80149 Alpha virt. eigenvalues -- 0.81860 0.82386 0.99769 1.02747 1.09795 Alpha virt. eigenvalues -- 1.24654 1.25279 1.26101 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30690 1.34489 1.37104 1.45171 1.52359 Alpha virt. eigenvalues -- 1.55027 1.60005 1.60936 1.61380 1.63370 Alpha virt. eigenvalues -- 1.65753 1.66703 1.68697 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86020 1.86804 1.89076 1.89090 1.90518 Alpha virt. eigenvalues -- 1.90878 1.92028 1.94658 1.97169 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16830 2.20413 2.21350 Alpha virt. eigenvalues -- 2.31451 2.38772 2.40794 2.43289 2.43652 Alpha virt. eigenvalues -- 2.45535 2.46556 2.47905 2.49433 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67452 2.71158 Alpha virt. eigenvalues -- 2.71235 2.73172 2.76835 2.80024 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03352 3.15004 3.19421 Alpha virt. eigenvalues -- 3.20224 3.21974 3.22346 3.23270 3.29896 Alpha virt. eigenvalues -- 3.31094 3.90478 3.97323 4.09731 4.30694 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953244 0.387882 0.388588 0.389954 -0.043505 -0.044242 2 H 0.387882 0.469175 -0.021644 -0.020524 0.003515 -0.002683 3 H 0.388588 -0.021644 0.497748 -0.022773 -0.002729 0.003663 4 H 0.389954 -0.020524 -0.022773 0.490770 -0.002939 -0.003285 5 C -0.043505 0.003515 -0.002729 -0.002939 4.926302 -0.043511 6 C -0.044242 -0.002683 0.003663 -0.003285 -0.043511 4.953244 7 H 0.003738 -0.000174 0.000011 0.000032 0.389359 -0.002931 8 H -0.003009 -0.000007 -0.000379 0.002964 0.391930 -0.003012 9 H -0.002932 0.000025 0.003108 -0.000404 0.389360 0.003738 10 H -0.003286 -0.000363 0.000030 0.003275 -0.002943 0.389952 11 H 0.003663 0.000029 -0.000188 0.000030 -0.002726 0.388590 12 H -0.002682 0.002661 0.000029 -0.000364 0.003515 0.387882 13 N 0.229817 -0.027987 -0.029741 -0.028146 0.234965 0.229813 14 C -0.042357 -0.006127 -0.001305 0.003877 -0.045880 -0.042352 15 H 0.003578 0.000103 0.000016 -0.000144 -0.002248 -0.002918 16 H -0.002918 -0.000257 0.003120 -0.000047 -0.002245 0.003579 17 C -0.005726 0.009688 -0.001203 0.000176 0.004182 -0.005723 18 N -0.001584 0.002227 -0.000019 0.000025 -0.000043 -0.001583 7 8 9 10 11 12 1 C 0.003738 -0.003009 -0.002932 -0.003286 0.003663 -0.002682 2 H -0.000174 -0.000007 0.000025 -0.000363 0.000029 0.002661 3 H 0.000011 -0.000379 0.003108 0.000030 -0.000188 0.000029 4 H 0.000032 0.002964 -0.000404 0.003275 0.000030 -0.000364 5 C 0.389359 0.391930 0.389360 -0.002943 -0.002726 0.003515 6 C -0.002931 -0.003012 0.003738 0.389952 0.388590 0.387882 7 H 0.495966 -0.022245 -0.023096 -0.000404 0.003106 0.000025 8 H -0.022245 0.488262 -0.022244 0.002967 -0.000379 -0.000007 9 H -0.023096 -0.022244 0.495956 0.000032 0.000011 -0.000174 10 H -0.000404 0.002967 0.000032 0.490777 -0.022774 -0.020525 11 H 0.003106 -0.000379 0.000011 -0.022774 0.497748 -0.021642 12 H 0.000025 -0.000007 -0.000174 -0.020525 -0.021642 0.469171 13 N -0.028733 -0.028041 -0.028730 -0.028145 -0.029744 -0.027984 14 C -0.003099 0.003615 -0.003098 0.003877 -0.001304 -0.006125 15 H 0.003456 -0.000018 -0.000470 -0.000047 0.003119 -0.000256 16 H -0.000471 -0.000018 0.003454 -0.000144 0.000016 0.000103 17 C 0.000126 -0.000216 0.000126 0.000176 -0.001204 0.009683 18 N 0.000001 0.000000 0.000001 0.000025 -0.000019 0.002226 13 14 15 16 17 18 1 C 0.229817 -0.042357 0.003578 -0.002918 -0.005726 -0.001584 2 H -0.027987 -0.006127 0.000103 -0.000257 0.009688 0.002227 3 H -0.029741 -0.001305 0.000016 0.003120 -0.001203 -0.000019 4 H -0.028146 0.003877 -0.000144 -0.000047 0.000176 0.000025 5 C 0.234965 -0.045880 -0.002248 -0.002245 0.004182 -0.000043 6 C 0.229813 -0.042352 -0.002918 0.003579 -0.005723 -0.001583 7 H -0.028733 -0.003099 0.003456 -0.000471 0.000126 0.000001 8 H -0.028041 0.003615 -0.000018 -0.000018 -0.000216 0.000000 9 H -0.028730 -0.003098 -0.000470 0.003454 0.000126 0.000001 10 H -0.028145 0.003877 -0.000047 -0.000144 0.000176 0.000025 11 H -0.029744 -0.001304 0.003119 0.000016 -0.001204 -0.000019 12 H -0.027984 -0.006125 -0.000256 0.000103 0.009683 0.002226 13 N 6.853263 0.221234 -0.031022 -0.031024 -0.037544 -0.001096 14 C 0.221234 5.056421 0.386242 0.386245 0.258830 -0.080167 15 H -0.031022 0.386242 0.471663 -0.020933 -0.029255 -0.000374 16 H -0.031024 0.386245 -0.020933 0.471662 -0.029258 -0.000374 17 C -0.037544 0.258830 -0.029255 -0.029258 4.680689 0.792322 18 N -0.001096 -0.080167 -0.000374 -0.000374 0.792322 6.682907 Mulliken charges: 1 1 C -0.208222 2 H 0.204460 3 H 0.183669 4 H 0.187524 5 C -0.194358 6 C -0.208221 7 H 0.185332 8 H 0.189834 9 H 0.185338 10 H 0.187520 11 H 0.183668 12 H 0.204462 13 N -0.411154 14 C -0.088527 15 H 0.219509 16 H 0.219510 17 C 0.354131 18 N -0.394475 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367430 5 C 0.366147 6 C 0.367430 13 N -0.411154 14 C 0.350492 17 C 0.354131 18 N -0.394475 APT charges: 1 1 C 0.163498 2 H 0.072378 3 H 0.053175 4 H 0.059287 5 C 0.196350 6 C 0.163505 7 H 0.054115 8 H 0.057173 9 H 0.054111 10 H 0.059288 11 H 0.053177 12 H 0.072378 13 N -0.362167 14 C 0.364665 15 H 0.057250 16 H 0.057253 17 C -0.058240 18 N -0.117195 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.348338 5 C 0.361749 6 C 0.348347 13 N -0.362167 14 C 0.479168 17 C -0.058240 18 N -0.117195 Electronic spatial extent (au): = 2121.6134 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.9931 Y= 3.3482 Z= 0.1685 Tot= 8.6677 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.2077 YY= -44.1777 ZZ= -35.0807 XY= -3.7959 XZ= -1.5507 YZ= 4.3967 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.2810 YY= -10.6890 ZZ= -1.5920 XY= -3.7959 XZ= -1.5507 YZ= 4.3967 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 166.2176 YYY= -284.1306 ZZZ= 48.4235 XYY= 89.8598 XXY= -64.9516 XXZ= 20.7180 XZZ= 66.6617 YZZ= -74.1620 YYZ= 43.4013 XYZ= -11.8068 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -823.8947 YYYY= -1716.0710 ZZZZ= -317.3916 XXXY= 379.2153 XXXZ= -102.4779 YYYX= 559.1671 YYYZ= 319.1849 ZZZX= -94.6757 ZZZY= 189.4210 XXYY= -430.1260 XXZZ= -212.0392 YYZZ= -308.1775 XXYZ= 87.7614 YYXZ= -93.2277 ZZXY= 149.1700 N-N= 3.159056335541D+02 E-N=-1.330070244961D+03 KE= 3.033943348657D+02 Exact polarizability: 53.213 -3.128 69.353 0.431 -5.128 54.747 Approx polarizability: 75.285 -8.930 104.996 0.517 -4.868 74.466 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 --- -6.1344 -4.6089 -0.0001 0.0005 0.0007 6.9685 Low frequencies --- 91.5266 153.8677 211.0339 Diagonal vibrational polarizability: 16.6118845 4.7757857 13.8145157 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 -- 91.5255 153.8677 211.0338 Red. masses -- 3.0589 5.3653 1.0725 Frc consts -- 0.0151 0.0748 0.0281 IR Inten -- 6.1727 8.5462 0.3845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.16 0.03 0.03 0.13 -0.15 0.00 -0.03 0.00 2 1 -0.14 -0.20 -0.14 0.11 0.15 -0.29 -0.02 -0.02 0.31 3 1 -0.03 -0.34 0.15 0.04 0.06 -0.10 0.01 0.23 -0.18 4 1 0.03 -0.02 0.13 -0.04 0.26 -0.11 0.00 -0.32 -0.15 5 6 0.10 0.04 0.06 -0.07 0.01 0.12 0.02 0.01 0.01 6 6 -0.07 0.11 -0.10 0.04 0.14 -0.14 -0.02 0.02 -0.01 7 1 0.10 0.15 0.13 -0.08 -0.07 0.17 0.02 0.01 -0.34 8 1 0.09 0.03 0.05 -0.15 0.15 0.16 0.33 0.12 0.19 9 1 0.21 -0.04 0.05 -0.08 -0.07 0.17 -0.26 -0.10 0.20 10 1 0.10 0.07 -0.05 -0.02 0.27 -0.10 -0.27 0.22 -0.02 11 1 -0.06 0.31 -0.20 0.04 0.06 -0.10 -0.03 -0.23 0.17 12 1 -0.26 0.05 -0.09 0.12 0.15 -0.28 0.22 0.09 -0.18 13 7 -0.04 -0.02 -0.03 0.03 0.03 -0.07 0.00 0.00 0.00 14 6 -0.16 -0.06 -0.09 0.10 -0.10 -0.11 -0.01 -0.01 -0.01 15 1 -0.16 -0.19 -0.25 0.10 -0.12 -0.08 -0.01 0.02 0.00 16 1 -0.35 0.01 -0.05 0.09 -0.12 -0.09 0.01 -0.02 0.00 17 6 0.02 0.01 0.01 0.06 -0.11 -0.04 -0.02 -0.01 -0.01 18 7 0.21 0.08 0.12 -0.18 -0.14 0.39 0.04 0.01 0.02 4 5 6 A A A Frequencies -- 284.3827 285.6844 327.6955 Red. masses -- 1.0424 1.0473 2.9730 Frc consts -- 0.0497 0.0504 0.1881 IR Inten -- 0.0824 0.0630 0.7233 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.02 0.00 -0.03 0.08 0.15 2 1 0.01 0.03 0.37 0.01 0.04 0.31 0.01 0.09 0.12 3 1 0.00 0.31 -0.18 -0.01 0.29 -0.18 -0.17 0.02 0.25 4 1 0.00 -0.31 -0.14 -0.01 -0.26 -0.14 0.08 0.17 0.24 5 6 0.01 0.01 0.01 -0.01 0.01 0.00 0.09 0.08 -0.20 6 6 0.01 0.01 0.00 -0.02 0.02 0.00 -0.15 0.03 0.08 7 1 0.01 0.04 0.44 -0.01 0.00 -0.13 0.09 0.19 -0.28 8 1 -0.34 -0.12 -0.20 0.10 0.04 0.06 0.20 -0.13 -0.26 9 1 0.38 0.10 -0.21 -0.12 -0.02 0.07 0.10 0.19 -0.28 10 1 -0.08 0.08 0.00 0.35 -0.26 0.01 -0.31 0.03 0.01 11 1 0.01 -0.09 0.05 0.00 0.42 -0.25 -0.15 0.03 0.26 12 1 0.11 0.04 -0.07 -0.40 -0.10 0.22 -0.14 0.03 0.03 13 7 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.04 0.01 14 6 -0.03 -0.02 -0.02 0.02 -0.01 0.00 0.03 -0.06 -0.02 15 1 -0.03 -0.03 -0.06 0.02 -0.02 0.02 0.03 -0.13 0.03 16 1 -0.06 -0.02 0.00 0.03 -0.02 0.00 0.03 -0.13 0.03 17 6 -0.02 -0.01 -0.02 0.02 -0.02 -0.01 0.10 -0.09 -0.12 18 7 0.01 0.00 0.01 0.00 -0.03 0.01 0.00 -0.11 0.07 7 8 9 A A A Frequencies -- 352.1548 377.8907 416.5972 Red. masses -- 2.8710 2.6701 3.5622 Frc consts -- 0.2098 0.2246 0.3643 IR Inten -- 0.0365 0.0470 0.3542 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.16 -0.12 0.01 -0.04 0.04 0.00 -0.13 0.09 2 1 0.18 0.20 -0.22 -0.04 -0.06 -0.01 -0.19 -0.19 0.17 3 1 0.05 0.16 -0.13 0.01 -0.10 0.08 0.00 -0.18 0.13 4 1 -0.15 0.27 -0.13 0.06 0.00 0.07 0.20 -0.23 0.12 5 6 0.13 0.05 0.08 -0.06 -0.02 -0.04 -0.09 0.05 0.13 6 6 0.00 -0.15 0.13 0.01 0.05 -0.02 -0.01 -0.14 0.08 7 1 0.13 0.17 0.04 -0.07 -0.10 0.02 -0.10 -0.06 0.20 8 1 0.21 0.08 0.13 -0.15 -0.05 -0.09 -0.19 0.24 0.18 9 1 0.16 -0.07 0.13 -0.06 0.06 -0.09 -0.10 -0.06 0.20 10 1 -0.02 -0.33 0.03 0.08 0.06 0.01 -0.05 -0.32 -0.03 11 1 0.00 -0.14 0.16 0.02 0.12 -0.06 -0.01 -0.18 0.13 12 1 -0.02 -0.14 0.32 -0.05 0.03 -0.04 0.02 -0.11 0.30 13 7 0.02 0.01 0.01 0.01 0.00 0.01 0.01 0.07 -0.05 14 6 -0.11 -0.04 -0.06 0.09 0.03 0.05 0.06 0.06 -0.14 15 1 -0.10 0.02 -0.21 0.11 0.46 0.37 0.05 -0.01 -0.09 16 1 -0.19 -0.13 0.04 0.56 -0.22 0.02 0.05 -0.01 -0.08 17 6 -0.17 -0.06 -0.10 -0.26 -0.09 -0.15 0.13 0.09 -0.28 18 7 0.06 0.02 0.04 0.13 0.05 0.08 -0.06 0.07 0.06 10 11 12 A A A Frequencies -- 435.4423 443.2882 570.6891 Red. masses -- 2.6535 2.2916 4.0938 Frc consts -- 0.2964 0.2653 0.7856 IR Inten -- 0.9351 0.0329 1.7427 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.10 0.11 0.16 -0.06 -0.05 0.07 -0.03 0.04 2 1 0.29 0.16 0.19 0.05 -0.10 -0.10 -0.14 -0.10 0.11 3 1 -0.16 0.18 0.18 0.30 -0.10 -0.09 0.00 -0.12 0.13 4 1 0.20 0.17 0.18 0.08 -0.09 -0.10 0.35 -0.10 0.11 5 6 0.02 -0.16 0.07 -0.12 -0.04 -0.07 -0.09 0.25 0.00 6 6 -0.18 -0.01 -0.06 -0.02 0.11 0.14 -0.04 -0.07 -0.03 7 1 0.02 -0.22 0.13 -0.12 -0.31 -0.13 -0.10 0.14 0.07 8 1 -0.06 -0.01 0.11 -0.20 -0.07 -0.11 -0.16 0.38 0.04 9 1 0.01 -0.23 0.12 -0.30 0.15 -0.12 -0.09 0.15 0.07 10 1 -0.29 -0.01 -0.11 -0.10 0.09 0.09 -0.16 -0.29 -0.19 11 1 -0.17 0.17 0.17 -0.01 0.21 0.26 -0.04 -0.14 0.10 12 1 -0.33 -0.07 -0.18 -0.12 0.07 0.07 0.01 -0.05 0.20 13 7 0.08 -0.10 -0.08 0.12 0.04 0.07 0.04 0.13 -0.15 14 6 0.04 0.03 -0.08 -0.07 -0.02 -0.04 0.06 -0.02 -0.09 15 1 0.04 0.09 -0.11 -0.07 -0.13 -0.33 0.07 0.06 -0.12 16 1 0.04 0.09 -0.12 -0.35 -0.02 0.08 0.04 0.05 -0.14 17 6 -0.05 0.05 0.05 -0.03 -0.01 -0.01 -0.12 -0.13 0.27 18 7 -0.01 0.06 -0.03 0.00 0.00 0.00 0.07 -0.12 -0.04 13 14 15 A A A Frequencies -- 745.6792 894.9275 911.7244 Red. masses -- 4.2056 3.2331 2.6635 Frc consts -- 1.3778 1.5256 1.3044 IR Inten -- 0.2541 28.0697 19.5108 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.00 0.00 -0.05 0.03 -0.04 0.19 -0.02 -0.02 2 1 0.29 0.00 -0.03 -0.28 -0.03 0.07 0.24 0.00 0.03 3 1 0.30 0.02 -0.02 -0.13 -0.07 0.07 -0.05 0.05 0.03 4 1 0.16 0.02 -0.03 0.31 -0.05 0.05 0.17 0.05 0.01 5 6 -0.05 0.14 0.00 0.08 -0.17 -0.03 -0.04 -0.01 -0.02 6 6 -0.10 -0.14 -0.22 0.03 0.06 0.01 0.04 0.10 0.15 7 1 -0.05 0.15 0.00 0.08 -0.30 0.12 -0.04 0.28 0.03 8 1 -0.05 0.14 0.00 -0.13 0.23 0.08 0.07 0.03 0.04 9 1 -0.05 0.15 0.00 0.02 -0.32 0.09 0.15 -0.24 0.03 10 1 -0.04 -0.05 -0.15 -0.13 -0.21 -0.21 0.09 0.05 0.15 11 1 -0.10 -0.13 -0.26 0.03 -0.01 0.16 0.03 -0.05 -0.04 12 1 -0.08 -0.14 -0.25 0.06 0.09 0.27 0.11 0.13 0.17 13 7 -0.02 0.00 0.05 0.05 0.16 -0.19 -0.17 -0.06 -0.10 14 6 -0.15 -0.02 0.26 -0.14 0.05 0.21 -0.12 -0.04 -0.07 15 1 -0.16 -0.10 0.27 -0.14 0.06 0.12 -0.12 0.14 0.46 16 1 -0.11 -0.09 0.30 -0.08 0.08 0.16 0.40 -0.04 -0.30 17 6 0.06 0.02 -0.11 0.04 -0.04 -0.04 0.05 0.02 0.03 18 7 -0.02 0.01 0.02 0.01 -0.07 0.02 -0.01 0.00 -0.01 16 17 18 A A A Frequencies -- 963.1744 990.2839 1008.0073 Red. masses -- 2.8973 2.9486 1.5845 Frc consts -- 1.5836 1.7037 0.9486 IR Inten -- 14.4193 20.3314 2.1774 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 0.04 0.26 0.05 -0.03 0.00 0.01 -0.12 3 1 -0.40 0.09 0.00 -0.08 0.09 -0.05 0.22 0.03 -0.08 4 1 -0.05 0.10 0.06 -0.23 0.09 0.00 -0.30 -0.01 -0.06 5 6 -0.03 0.17 -0.06 -0.01 0.06 -0.01 0.04 0.01 0.02 6 6 0.08 0.02 0.08 0.02 -0.03 0.03 0.02 -0.01 -0.06 7 1 -0.03 -0.07 0.10 -0.02 -0.06 0.08 0.03 -0.24 -0.03 8 1 -0.16 0.43 0.01 -0.09 0.21 0.03 -0.09 -0.03 -0.05 9 1 -0.04 -0.07 0.10 -0.03 -0.06 0.07 -0.13 0.20 -0.02 10 1 -0.08 0.09 0.05 0.04 0.19 0.15 -0.16 -0.15 -0.21 11 1 0.10 0.27 0.29 0.02 0.13 0.02 0.02 0.06 0.23 12 1 -0.17 -0.09 -0.23 -0.09 -0.08 -0.24 -0.09 -0.04 0.07 13 7 0.13 -0.17 -0.11 0.03 -0.10 0.02 0.07 0.03 0.04 14 6 -0.02 -0.13 0.11 -0.10 0.30 -0.02 -0.13 -0.05 -0.08 15 1 -0.02 -0.15 0.06 -0.09 0.45 -0.13 -0.12 0.33 0.35 16 1 0.03 -0.13 0.09 -0.08 0.45 -0.13 0.40 -0.22 -0.18 17 6 0.00 0.05 -0.03 0.06 -0.10 -0.04 0.07 0.02 0.04 18 7 -0.03 0.08 0.00 0.05 -0.17 0.02 -0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 1077.9188 1139.4051 1139.7168 Red. masses -- 1.1928 1.3168 1.3269 Frc consts -- 0.8165 1.0072 1.0155 IR Inten -- 0.0082 0.1661 1.0141 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.03 -0.01 0.05 -0.07 0.01 -0.01 0.07 2 1 -0.36 -0.06 -0.09 -0.27 -0.02 0.13 0.07 0.00 -0.15 3 1 0.37 -0.12 0.00 -0.14 -0.12 0.10 0.28 0.07 -0.08 4 1 -0.01 -0.16 -0.08 0.41 -0.06 0.04 -0.35 0.00 -0.06 5 6 -0.06 -0.02 -0.04 0.03 0.01 0.00 0.06 -0.01 -0.10 6 6 0.06 -0.04 0.00 -0.05 -0.08 0.05 -0.05 -0.01 0.02 7 1 -0.06 0.38 0.07 0.03 -0.13 0.02 0.06 -0.26 0.23 8 1 0.15 0.05 0.09 -0.06 0.06 -0.01 -0.21 0.52 0.04 9 1 0.22 -0.32 0.02 -0.06 0.03 0.02 -0.06 -0.33 0.15 10 1 -0.14 0.10 -0.01 0.19 0.30 0.35 0.12 0.11 0.16 11 1 0.07 0.28 0.26 -0.05 0.04 -0.28 -0.05 -0.07 -0.21 12 1 -0.22 -0.16 -0.26 0.03 -0.07 -0.32 0.09 0.03 -0.04 13 7 0.00 0.00 0.00 0.04 0.02 0.03 -0.03 0.04 0.01 14 6 0.00 0.00 0.00 -0.05 -0.02 -0.04 0.03 -0.02 -0.03 15 1 0.00 0.00 0.01 -0.03 0.29 -0.02 0.02 -0.16 0.06 16 1 0.01 0.00 -0.01 0.12 -0.29 0.09 -0.01 -0.08 0.04 17 6 0.00 0.00 0.00 0.04 0.01 0.03 -0.02 0.00 0.02 18 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 1221.9127 1259.2502 1295.6379 Red. masses -- 1.2962 1.8138 1.9422 Frc consts -- 1.1403 1.6946 1.9209 IR Inten -- 0.0169 1.1259 0.3116 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 -0.03 0.10 0.06 -0.02 -0.06 0.09 2 1 -0.23 -0.03 -0.01 -0.34 -0.01 -0.14 0.22 0.00 -0.22 3 1 0.14 -0.08 0.04 0.42 -0.15 0.03 0.16 0.20 -0.15 4 1 0.09 -0.10 -0.05 0.00 -0.25 -0.11 -0.36 0.05 0.00 5 6 0.08 0.03 0.05 -0.02 0.05 0.01 -0.04 -0.04 0.09 6 6 0.04 -0.03 0.03 -0.08 0.08 0.02 -0.04 -0.06 0.07 7 1 0.08 -0.36 -0.08 -0.02 0.01 -0.04 -0.03 0.17 -0.23 8 1 -0.16 -0.06 -0.09 0.02 -0.03 -0.02 0.11 -0.31 0.01 9 1 -0.21 0.31 0.00 0.04 0.03 -0.01 0.11 0.22 -0.15 10 1 -0.05 0.11 0.07 0.21 -0.18 0.02 0.10 0.22 0.28 11 1 0.04 0.14 0.06 -0.10 -0.34 -0.27 -0.03 0.13 -0.27 12 1 -0.10 -0.09 -0.18 0.24 0.19 0.20 0.10 -0.04 -0.29 13 7 -0.07 -0.02 -0.04 0.09 -0.15 -0.05 0.06 0.11 -0.17 14 6 0.01 0.00 0.01 -0.02 -0.03 0.05 -0.01 -0.03 0.04 15 1 -0.03 -0.40 0.26 0.00 0.17 -0.16 -0.01 0.00 -0.06 16 1 0.00 0.39 -0.28 0.04 0.18 -0.14 0.05 0.02 -0.03 17 6 -0.04 -0.01 -0.02 0.01 0.00 -0.02 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 25 26 27 A A A Frequencies -- 1332.8939 1395.0052 1453.7974 Red. masses -- 1.4940 1.3782 1.1410 Frc consts -- 1.5638 1.5802 1.4209 IR Inten -- 3.3731 7.8069 8.3508 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 0.38 0.14 -0.05 3 1 -0.09 -0.02 -0.01 0.01 -0.03 0.03 0.37 -0.08 -0.12 4 1 0.13 0.08 0.07 -0.03 -0.06 -0.05 0.37 -0.10 0.11 5 6 -0.06 -0.02 -0.03 -0.02 0.03 0.02 0.01 0.00 0.00 6 6 -0.05 -0.02 -0.02 -0.01 0.02 0.00 -0.02 -0.04 -0.06 7 1 -0.05 0.17 0.10 -0.02 -0.11 -0.07 0.00 0.00 -0.02 8 1 0.19 0.07 0.11 0.08 -0.18 -0.03 -0.03 0.00 -0.01 9 1 0.15 -0.13 -0.05 0.11 -0.06 0.01 -0.02 0.02 0.00 10 1 0.14 0.01 0.09 0.08 -0.02 0.02 0.18 0.30 0.21 11 1 -0.05 -0.03 -0.07 -0.01 -0.04 0.02 0.00 0.21 0.34 12 1 0.14 0.05 0.02 0.05 0.04 0.04 0.17 0.06 0.38 13 7 0.13 0.05 0.08 0.04 -0.05 -0.05 -0.03 -0.01 -0.02 14 6 -0.04 -0.01 -0.02 -0.01 0.14 -0.06 0.00 0.00 0.00 15 1 -0.08 -0.41 0.43 -0.08 -0.49 0.44 0.00 0.02 -0.03 16 1 0.11 0.42 -0.41 -0.09 -0.49 0.43 -0.01 -0.03 0.03 17 6 -0.03 -0.01 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1454.7231 1475.4067 1484.6127 Red. masses -- 1.1438 1.0921 1.0427 Frc consts -- 1.4261 1.4006 1.3540 IR Inten -- 8.4048 2.7596 0.1845 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 0.01 0.01 0.00 0.00 -0.03 -0.01 2 1 -0.25 -0.09 0.00 0.02 0.01 0.02 -0.20 -0.08 0.13 3 1 -0.22 0.03 0.09 -0.08 -0.08 0.09 0.16 0.21 -0.23 4 1 -0.24 0.01 -0.10 -0.11 -0.07 -0.08 0.06 0.36 0.21 5 6 0.02 -0.08 0.01 -0.02 0.02 0.01 0.02 0.01 0.01 6 6 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 -0.02 0.02 -0.01 7 1 0.02 0.44 -0.06 -0.01 -0.19 -0.20 0.02 0.16 -0.19 8 1 -0.21 0.38 0.12 -0.01 0.01 0.01 -0.31 -0.11 -0.18 9 1 -0.18 0.37 -0.18 0.25 -0.09 -0.04 -0.07 -0.18 0.17 10 1 0.15 0.14 0.13 0.14 0.02 0.07 0.37 -0.21 0.05 11 1 -0.01 0.09 0.20 -0.01 -0.05 0.13 -0.02 -0.15 0.31 12 1 0.12 0.05 0.21 -0.03 -0.01 -0.01 0.00 0.01 -0.25 13 7 0.02 -0.03 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 14 6 0.00 0.01 -0.01 0.04 -0.06 -0.03 0.00 0.00 0.00 15 1 0.00 -0.02 0.07 0.05 0.42 0.45 0.00 -0.01 0.01 16 1 -0.05 -0.04 0.05 -0.58 0.19 0.08 0.00 0.01 -0.01 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 -- 1495.2067 1495.9275 1502.4328 Red. masses -- 1.0604 1.0397 1.1337 Frc consts -- 1.3967 1.3709 1.5078 IR Inten -- 3.4118 0.3219 2.6065 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.00 0.01 -0.03 0.06 -0.01 -0.01 2 1 -0.15 -0.08 -0.26 0.12 0.07 0.42 -0.32 -0.11 0.17 3 1 -0.21 0.21 -0.03 0.13 -0.37 0.17 -0.15 0.05 0.04 4 1 0.00 -0.07 -0.03 -0.23 0.07 -0.08 -0.29 0.21 -0.03 5 6 0.01 0.03 -0.04 0.01 0.01 0.01 -0.02 0.06 0.01 6 6 -0.02 -0.02 -0.01 -0.02 -0.02 0.02 -0.01 -0.03 -0.05 7 1 0.00 0.05 0.46 0.01 0.09 -0.09 -0.02 -0.33 -0.12 8 1 0.21 -0.35 -0.12 -0.15 -0.07 -0.10 0.09 -0.15 -0.05 9 1 -0.39 -0.08 0.22 -0.05 -0.10 0.09 0.27 -0.23 0.05 10 1 0.05 -0.03 0.01 -0.11 -0.20 -0.12 0.02 0.33 0.16 11 1 0.00 0.26 0.09 0.00 0.43 -0.09 -0.01 0.10 0.13 12 1 0.27 0.08 0.02 0.43 0.13 -0.11 0.04 0.02 0.38 13 7 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 15 1 0.01 0.12 0.10 0.01 0.02 -0.01 -0.01 -0.06 -0.22 16 1 -0.14 0.06 0.01 -0.01 -0.01 0.02 0.21 0.02 -0.10 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 -- 1519.0764 1520.4549 1532.5413 Red. masses -- 1.0527 1.0573 1.0568 Frc consts -- 1.4312 1.4401 1.4624 IR Inten -- 34.5490 46.6914 60.5715 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.02 0.03 0.00 -0.01 0.00 -0.02 2 1 -0.10 -0.03 0.22 0.21 0.07 -0.11 0.09 0.06 0.38 3 1 0.19 0.01 -0.10 -0.23 -0.22 0.26 0.17 -0.28 0.10 4 1 -0.03 0.26 0.11 -0.13 -0.35 -0.24 -0.22 0.12 -0.03 5 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 6 6 -0.01 0.01 0.01 -0.02 0.01 -0.02 0.02 0.01 -0.01 7 1 -0.02 -0.28 0.30 0.00 -0.07 0.01 0.01 0.16 0.31 8 1 0.45 0.17 0.27 0.04 -0.05 -0.01 0.11 -0.20 -0.06 9 1 0.09 0.31 -0.25 0.03 -0.04 0.01 -0.33 0.03 0.12 10 1 0.18 -0.19 -0.01 0.42 -0.17 0.08 0.05 0.22 0.12 11 1 0.00 0.06 0.18 -0.02 -0.14 0.40 0.00 -0.35 0.00 12 1 0.13 0.04 -0.19 -0.02 -0.01 -0.26 -0.37 -0.11 0.12 13 7 -0.04 -0.01 -0.02 -0.02 0.04 0.00 0.02 0.01 -0.04 14 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 0.00 15 1 0.01 0.05 -0.04 -0.01 -0.10 -0.20 0.00 0.03 0.06 16 1 -0.02 -0.05 0.05 0.21 -0.02 -0.07 -0.07 0.01 0.02 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 -- 2384.5945 3086.8726 3089.1364 Red. masses -- 12.6093 1.0430 1.0420 Frc consts -- 42.2446 5.8557 5.8584 IR Inten -- 7.6482 0.7304 0.0775 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 -0.01 0.04 0.00 0.07 -0.22 0.01 3 1 0.00 0.00 0.00 -0.02 -0.03 -0.04 0.08 0.14 0.21 4 1 0.00 0.00 0.00 -0.02 -0.02 0.04 0.07 0.10 -0.20 5 6 0.00 0.00 0.00 0.01 -0.03 0.00 -0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 7 1 0.00 0.00 0.00 -0.44 0.00 0.00 0.29 0.00 0.00 8 1 0.00 0.00 0.00 0.14 0.15 -0.34 -0.10 -0.11 0.24 9 1 0.00 0.00 0.00 0.16 0.22 0.35 -0.10 -0.14 -0.23 10 1 0.00 0.00 0.00 -0.02 -0.02 0.04 0.08 0.10 -0.18 11 1 0.00 0.00 0.00 0.05 0.00 0.00 -0.25 0.01 0.00 12 1 0.00 0.00 0.00 -0.01 0.04 0.00 0.07 -0.20 0.02 13 7 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.10 -0.01 -0.03 0.02 0.03 -0.02 0.02 0.03 15 1 -0.01 0.06 0.01 0.46 -0.03 0.02 0.45 -0.03 0.02 16 1 -0.03 0.05 0.00 -0.17 -0.26 -0.35 -0.16 -0.25 -0.34 17 6 0.23 -0.76 0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.17 0.56 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3089.7342 3096.2268 3144.1744 Red. masses -- 1.0302 1.0359 1.1090 Frc consts -- 5.7943 5.8508 6.4594 IR Inten -- 0.4452 0.3134 2.1379 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 0.11 -0.37 0.02 -0.09 0.30 -0.02 0.00 -0.01 0.00 3 1 0.13 0.22 0.34 -0.11 -0.18 -0.28 0.00 -0.01 -0.01 4 1 0.12 0.17 -0.34 -0.10 -0.13 0.27 0.01 0.01 -0.01 5 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 6 6 -0.01 -0.02 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 7 1 -0.02 0.00 0.00 0.27 0.00 0.00 -0.03 0.00 0.00 8 1 0.00 0.00 -0.01 -0.09 -0.10 0.21 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.10 -0.14 -0.22 -0.01 -0.01 -0.02 10 1 -0.15 -0.18 0.33 -0.12 -0.14 0.26 -0.01 -0.01 0.02 11 1 0.43 -0.02 -0.01 0.35 -0.02 0.00 -0.01 0.00 0.00 12 1 -0.13 0.37 -0.03 -0.10 0.30 -0.02 0.00 0.01 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.01 0.02 -0.08 -0.03 -0.05 15 1 -0.02 0.00 0.00 0.26 -0.02 0.01 0.70 -0.06 0.02 16 1 0.00 0.00 0.00 -0.09 -0.14 -0.20 0.24 0.39 0.53 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 -- 3188.9342 3191.8259 3192.4202 Red. masses -- 1.1093 1.1099 1.1092 Frc consts -- 6.6467 6.6619 6.6603 IR Inten -- 0.0071 0.0758 0.1562 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 -0.02 -0.05 2 1 0.03 -0.11 0.01 0.03 -0.10 0.02 -0.04 0.12 -0.02 3 1 -0.09 -0.15 -0.22 -0.13 -0.21 -0.31 0.15 0.24 0.36 4 1 0.07 0.09 -0.18 0.10 0.14 -0.28 -0.11 -0.16 0.30 5 6 -0.07 -0.02 -0.04 0.03 0.01 -0.06 -0.04 -0.01 -0.03 6 6 0.03 0.00 -0.01 -0.05 0.00 0.02 -0.05 0.00 0.02 7 1 0.60 0.00 0.00 -0.26 0.00 -0.01 0.36 0.00 0.00 8 1 -0.01 -0.01 0.00 -0.20 -0.22 0.48 -0.01 -0.01 0.00 9 1 0.21 0.29 0.48 0.09 0.12 0.19 0.13 0.18 0.30 10 1 -0.07 -0.09 0.17 0.11 0.14 -0.26 0.13 0.16 -0.30 11 1 -0.28 0.01 0.00 0.39 -0.02 -0.01 0.47 -0.02 0.00 12 1 -0.03 0.11 -0.01 0.03 -0.11 0.01 0.04 -0.13 0.01 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.02 0.03 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 -- 3196.0764 3197.2923 3201.2161 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6732 6.6849 6.6975 IR Inten -- 0.0402 0.0015 0.3417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.04 0.00 -0.06 0.02 0.00 -0.06 0.03 2 1 -0.08 0.24 -0.02 -0.17 0.54 -0.03 -0.15 0.49 -0.03 3 1 0.12 0.20 0.30 0.04 0.07 0.12 0.02 0.02 0.05 4 1 -0.06 -0.08 0.15 0.12 0.16 -0.34 0.14 0.18 -0.39 5 6 0.03 0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.02 6 6 0.04 -0.02 -0.01 -0.01 0.06 -0.03 0.00 -0.06 0.03 7 1 -0.28 0.00 -0.01 0.02 0.00 0.00 0.07 0.00 0.00 8 1 -0.21 -0.23 0.50 0.00 0.00 0.01 0.06 0.07 -0.15 9 1 0.10 0.14 0.21 0.01 0.01 0.03 -0.03 -0.04 -0.06 10 1 -0.06 -0.08 0.14 -0.15 -0.18 0.34 0.17 0.20 -0.37 11 1 -0.38 0.02 0.01 0.13 0.00 -0.01 -0.05 -0.01 0.01 12 1 -0.08 0.26 -0.02 0.18 -0.52 0.04 -0.17 0.49 -0.03 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.01 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 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 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 1 and mass 1.00783 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 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 -- 403.153001027.508951037.39563 X -0.03141 -0.56841 0.82215 Y 0.87509 0.38180 0.29739 Z -0.48294 0.72880 0.48542 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21484 0.08429 0.08349 Rotational constants (GHZ): 4.47657 1.75642 1.73968 Zero-point vibrational energy 426579.2 (Joules/Mol) 101.95487 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 131.68 221.38 303.63 409.16 411.04 (Kelvin) 471.48 506.67 543.70 599.39 626.50 637.79 821.09 1072.86 1287.60 1311.77 1385.79 1424.80 1450.30 1550.88 1639.35 1639.80 1758.06 1811.78 1864.13 1917.73 2007.10 2091.69 2093.02 2122.78 2136.02 2151.27 2152.30 2161.66 2185.61 2187.59 2204.98 3430.90 4441.32 4444.57 4445.43 4454.77 4523.76 4588.16 4592.32 4593.17 4598.44 4600.18 4605.83 Zero-point correction= 0.162475 (Hartree/Particle) Thermal correction to Energy= 0.170708 Thermal correction to Enthalpy= 0.171652 Thermal correction to Gibbs Free Energy= 0.130628 Sum of electronic and zero-point Energies= -306.231286 Sum of electronic and thermal Energies= -306.223053 Sum of electronic and thermal Enthalpies= -306.222109 Sum of electronic and thermal Free Energies= -306.263133 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.121 30.278 86.342 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.343 24.317 19.097 Vibration 1 0.602 1.955 3.627 Vibration 2 0.619 1.898 2.624 Vibration 3 0.643 1.824 2.035 Vibration 4 0.683 1.703 1.507 Vibration 5 0.683 1.700 1.499 Vibration 6 0.711 1.620 1.271 Vibration 7 0.729 1.571 1.157 Vibration 8 0.748 1.517 1.048 Vibration 9 0.780 1.434 0.904 Vibration 10 0.796 1.393 0.841 Vibration 11 0.803 1.376 0.816 Vibration 12 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.822803D-60 -60.084704 -138.350144 Total V=0 0.445296D+15 14.648649 33.729761 Vib (Bot) 0.904347D-73 -73.043665 -168.189254 Vib (Bot) 1 0.224582D+01 0.351376 0.809072 Vib (Bot) 2 0.131633D+01 0.119363 0.274844 Vib (Bot) 3 0.940768D+00 -0.026518 -0.061059 Vib (Bot) 4 0.674494D+00 -0.171022 -0.393792 Vib (Bot) 5 0.670952D+00 -0.173308 -0.399057 Vib (Bot) 6 0.570989D+00 -0.243373 -0.560386 Vib (Bot) 7 0.523182D+00 -0.281347 -0.647826 Vib (Bot) 8 0.479164D+00 -0.319515 -0.735711 Vib (Bot) 9 0.422578D+00 -0.374093 -0.861380 Vib (Bot) 10 0.398437D+00 -0.399640 -0.920205 Vib (Bot) 11 0.388952D+00 -0.410104 -0.944299 Vib (Bot) 12 0.269500D+00 -0.569441 -1.311188 Vib (V=0) 0.489427D+02 1.689688 3.890650 Vib (V=0) 1 0.280081D+01 0.447284 1.029908 Vib (V=0) 2 0.190809D+01 0.280598 0.646102 Vib (V=0) 3 0.156538D+01 0.194621 0.448131 Vib (V=0) 4 0.133961D+01 0.126978 0.292378 Vib (V=0) 5 0.133677D+01 0.126055 0.290253 Vib (V=0) 6 0.125897D+01 0.100014 0.230290 Vib (V=0) 7 0.122368D+01 0.087669 0.201866 Vib (V=0) 8 0.119253D+01 0.076470 0.176078 Vib (V=0) 9 0.115465D+01 0.062452 0.143801 Vib (V=0) 10 0.113934D+01 0.056652 0.130447 Vib (V=0) 11 0.113347D+01 0.054410 0.125283 Vib (V=0) 12 0.106801D+01 0.028573 0.065793 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234664D+06 5.370446 12.365910 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000360 0.000000740 0.000000581 2 1 0.000000147 -0.000000341 -0.000000364 3 1 -0.000000116 -0.000000157 -0.000000282 4 1 -0.000000110 0.000000356 -0.000000363 5 6 -0.000000148 -0.000000362 -0.000000345 6 6 0.000000658 0.000001416 -0.000000137 7 1 -0.000000056 -0.000000032 0.000000432 8 1 -0.000000345 -0.000000401 0.000000705 9 1 0.000000041 0.000000002 0.000000702 10 1 -0.000000560 0.000000014 0.000000440 11 1 -0.000000381 -0.000000102 0.000000081 12 1 -0.000000043 -0.000000266 -0.000000149 13 7 -0.000000354 -0.000000045 -0.000001089 14 6 0.000000380 -0.000000433 0.000000162 15 1 -0.000000116 -0.000000138 0.000000096 16 1 0.000000153 -0.000000252 0.000000085 17 6 -0.000000158 0.000001293 -0.000000197 18 7 0.000000649 -0.000001292 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001416 RMS 0.000000479 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 --- 0.00103 0.00235 0.00322 0.00331 0.00612 Eigenvalues --- 0.01020 0.01211 0.01570 0.01715 0.02432 Eigenvalues --- 0.02925 0.05335 0.06357 0.06418 0.06550 Eigenvalues --- 0.06724 0.06892 0.07503 0.08050 0.08653 Eigenvalues --- 0.10272 0.10833 0.11018 0.11029 0.11909 Eigenvalues --- 0.12747 0.12766 0.15812 0.18583 0.19351 Eigenvalues --- 0.19882 0.22989 0.39718 0.42179 0.42479 Eigenvalues --- 0.55535 0.62363 0.65411 0.65716 0.76026 Eigenvalues --- 0.77868 0.83233 0.87274 0.90306 0.91534 Eigenvalues --- 0.93382 0.93988 2.74564 Angle between quadratic step and forces= 80.73 degrees. Linear search not attempted -- first point. TrRot= 0.000002 0.000003 -0.000001 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -6.28306 0.00000 0.00000 0.00001 0.00001 -6.28306 Y1 2.39394 0.00000 0.00000 0.00000 0.00000 2.39394 Z1 -0.09538 0.00000 0.00000 -0.00001 0.00000 -0.09538 X2 -6.91267 0.00000 0.00000 0.00001 0.00001 -6.91266 Y2 4.35096 0.00000 0.00000 0.00000 0.00000 4.35096 Z2 -0.21285 0.00000 0.00000 -0.00004 -0.00004 -0.21288 X3 -6.96597 0.00000 0.00000 0.00000 0.00000 -6.96596 Y3 1.32513 0.00000 0.00000 -0.00002 -0.00002 1.32511 Z3 -1.71946 0.00000 0.00000 0.00001 0.00001 -1.71945 X4 -6.95381 0.00000 0.00000 0.00000 0.00000 -6.95381 Y4 1.53319 0.00000 0.00000 0.00003 0.00003 1.53322 Z4 1.65103 0.00000 0.00000 0.00000 0.00001 1.65103 X5 -2.52682 0.00000 0.00000 0.00000 0.00000 -2.52682 Y5 -0.37518 0.00000 0.00000 -0.00001 -0.00001 -0.37519 Z5 0.05705 0.00000 0.00000 0.00000 0.00000 0.05706 X6 -2.43815 0.00000 0.00000 0.00001 0.00001 -2.43814 Y6 3.78493 0.00000 0.00000 0.00000 0.00000 3.78493 Z6 2.17496 0.00000 0.00000 -0.00001 -0.00001 2.17495 X7 -0.46651 0.00000 0.00000 0.00000 0.00000 -0.46651 Y7 -0.40290 0.00000 0.00000 -0.00001 -0.00001 -0.40290 Z7 0.06808 0.00000 0.00000 0.00001 0.00001 0.06810 X8 -3.24983 0.00000 0.00000 -0.00001 -0.00001 -3.24983 Y8 -1.21078 0.00000 0.00000 0.00000 0.00000 -1.21078 Z8 1.79474 0.00000 0.00000 0.00001 0.00001 1.79474 X9 -3.24772 0.00000 0.00000 0.00000 0.00000 -3.24772 Y9 -1.40915 0.00000 0.00000 -0.00001 -0.00001 -1.40916 Z9 -1.57297 0.00000 0.00000 0.00001 0.00001 -1.57296 X10 -3.17484 0.00000 0.00000 -0.00002 -0.00002 -3.17486 Y10 2.89987 0.00000 0.00000 0.00002 0.00002 2.89990 Z10 3.88220 0.00000 0.00000 -0.00001 -0.00001 3.88219 X11 -0.37891 0.00000 0.00000 0.00000 0.00000 -0.37890 Y11 3.70849 0.00000 0.00000 -0.00003 -0.00002 3.70847 Z11 2.16977 0.00000 0.00000 0.00001 0.00001 2.16978 X12 -3.08034 0.00000 0.00000 0.00003 0.00003 -3.08032 Y12 5.73745 0.00000 0.00000 0.00001 0.00001 5.73746 Z12 2.05065 0.00000 0.00000 -0.00003 -0.00003 2.05062 X13 -3.42284 0.00000 0.00000 0.00000 0.00000 -3.42283 Y13 2.33343 0.00000 0.00000 0.00000 0.00000 2.33343 Z13 -0.08516 0.00000 0.00000 -0.00001 -0.00001 -0.08517 X14 -2.39830 0.00000 0.00000 0.00000 0.00000 -2.39830 Y14 3.48251 0.00000 0.00000 0.00000 0.00000 3.48251 Z14 -2.52439 0.00000 0.00000 0.00000 0.00000 -2.52440 X15 -0.33722 0.00000 0.00000 0.00000 0.00000 -0.33722 Y15 3.34345 0.00000 0.00000 0.00000 0.00001 3.34346 Z15 -2.47013 0.00000 0.00000 -0.00001 -0.00001 -2.47013 X16 -3.09889 0.00000 0.00000 0.00001 0.00000 -3.09888 Y16 2.34454 0.00000 0.00000 0.00000 0.00000 2.34454 Z16 -4.10063 0.00000 0.00000 -0.00001 -0.00001 -4.10063 X17 -3.17571 0.00000 0.00000 -0.00001 -0.00001 -3.17572 Y17 6.11302 0.00000 0.00000 0.00000 0.00000 6.11302 Z17 -2.81924 0.00000 0.00000 0.00001 0.00001 -2.81923 X18 -3.81489 0.00000 0.00000 -0.00002 -0.00003 -3.81492 Y18 8.19990 0.00000 0.00000 0.00000 0.00000 8.19990 Z18 -3.01515 0.00000 0.00000 0.00003 0.00003 -3.01512 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-1.489312D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-121|Freq|RB3LYP|6-31G(d,p)|C5H11N2(1+)|NL41 1|04-Mar-2014|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int= ultrafine scf=conver=9||Title Card Required||1,1|C,-3.324854,1.266817, -0.050471|H,-3.658028,2.302431,-0.112634|H,-3.686231,0.701228,-0.90989 9|H,-3.679797,0.81133,0.873686|C,-1.337134,-0.198538,0.03019|C,-1.2902 13,2.002899,1.15094|H,-0.246869,-0.213203,0.036029|H,-1.719735,-0.6407 15,0.949733|H,-1.71862,-0.745689,-0.832378|H,-1.680052,1.534546,2.0543 7|H,-0.200508,1.962449,1.148195|H,-1.630047,3.036128,1.085157|N,-1.811 288,1.234799,-0.045066|C,-1.269128,1.842867,-1.335851|H,-0.178449,1.76 9277,-1.307134|H,-1.63986,1.240676,-2.169958|C,-1.680512,3.234873,-1.4 91876|N,-2.018751,4.339202,-1.595549||Version=EM64W-G09RevD.01|HF=-306 .3937612|RMSD=4.148e-010|RMSF=4.790e-007|ZeroPoint=0.1624754|Thermal=0 .1707079|Dipole=0.3000663,-2.107227,0.7827301|DipoleDeriv=0.406538,0.0 255708,0.0070407,0.0111809,0.036996,0.0068164,0.0096121,0.0279891,0.04 6959,0.0778609,-0.0194876,-0.0128362,0.0152289,0.0174475,0.0000837,-0. 0144228,-0.010581,0.1218271,0.0613809,0.0228457,0.0270757,-0.01333,0.0 765743,-0.0559427,-0.0164117,-0.0587774,0.0215712,0.0729462,0.0127148, -0.0318556,-0.0134026,0.0859805,0.0510705,0.0122449,0.0481905,0.018933 4,0.1128472,-0.1357297,0.0183629,-0.1105117,0.4183721,-0.0234419,0.002 9516,0.0192688,0.0578317,0.1136485,0.0481907,0.1160039,0.0719442,0.105 5135,0.1447131,0.107717,0.1393955,0.2713537,-0.0018444,-0.0034075,0.00 1613,-0.0566568,0.0528063,0.0025512,0.0070753,-0.0034703,0.1113822,0.0 787199,0.003463,0.0553487,0.0268748,0.0642281,-0.0158721,0.0409941,0.0 238169,0.028571,0.0750527,-0.0029326,-0.0597904,0.0188805,0.0702266,0. 0084667,-0.045987,-0.0387879,0.0170536,0.0747962,-0.0474905,0.0323114, -0.0487055,0.0511736,0.0530641,0.0049697,0.0096282,0.051893,-0.0004891 ,0.0019586,0.0014908,0.0313723,0.0933021,-0.0255777,0.0491271,-0.03416 84,0.0667168,0.0789237,0.0437692,-0.032371,0.0173633,0.0409759,-0.0059 879,-0.0359029,0.0187576,0.0972343,-0.3550461,0.0049992,-0.0009235,0.0 444778,-0.4058833,-0.0434892,-0.0251686,0.0233565,-0.3255729,0.2053903 ,0.0759643,-0.1113987,0.0171197,0.420117,-0.184039,-0.075334,-0.283661 5,0.4684884,0.058217,0.0122767,-0.0065532,0.0158757,0.0388414,0.033961 2,-0.0481735,0.0605187,0.0746906,0.0904256,-0.0425952,-0.0265453,-0.01 12868,0.0049523,0.0038235,-0.0063192,0.0363841,0.0763799,0.0453983,0.0 860504,0.0034045,0.0572389,-0.2347049,0.0949725,0.0210542,0.0461671,0. 014588,-0.1947658,-0.0861601,0.0196225,-0.0736636,0.0630809,-0.0451724 ,0.0119737,-0.0240265,-0.2199011|Polar=53.2128738,-3.1279913,69.353243 7,0.4309122,-5.1276128,54.7467446|PG=C01 [X(C5H11N2)]|NImag=0||0.41056 891,0.00365022,0.64196802,-0.00011714,-0.00137318,0.64084599,-0.071733 49,0.06839412,-0.00431293,0.08528584,0.08164419,-0.31164701,0.01482723 ,-0.08384785,0.32725023,-0.00537616,0.01531377,-0.05202712,0.00498750, -0.01651906,0.04931154,-0.07506695,-0.04078677,-0.06146292,0.00497211, 0.00385449,0.00890733,0.08905287,-0.04759984,-0.12830882,-0.11764021,- 0.01032657,-0.01157579,-0.02405210,0.04918769,0.13021941,-0.07195325,- 0.11705778,-0.22888083,0.00207066,0.00272117,0.00345190,0.07474519,0.1 2603249,0.23842969,-0.07344266,-0.03268551,0.06573097,0.00487267,0.002 70178,-0.00931192,0.00517668,0.00589711,-0.00866635,0.08803060,-0.0384 8723,-0.10077095,0.10272046,-0.01041609,-0.00892198,0.02552279,0.00689 330,0.00840558,-0.01491121,0.03913237,0.10128543,0.07725666,0.10250431 ,-0.25826209,-0.00087440,-0.00122018,0.00082597,0.00772340,0.01150582, -0.01727189,-0.07961896,-0.10987139,0.26999121,-0.01878342,0.03698287, -0.00204826,-0.00618272,-0.00056654,0.00002965,0.00112134,0.00085327,0 .00042197,0.00108960,0.00080532,-0.00053724,0.61738336,0.01265782,-0.0 0326095,0.00007849,-0.00234875,0.00055115,0.00002850,-0.00222538,0.000 80038,-0.00016922,-0.00196812,0.00065403,0.00007500,0.06618348,0.43866 363,-0.00081465,0.00027862,0.00117079,0.00018473,0.00010163,-0.0002752 2,-0.00082973,0.00090548,-0.00007305,0.00107979,-0.00096319,0.00002258 ,-0.00390449,0.01063196,0.63910483,-0.01986846,-0.01973707,-0.03034371 ,0.00127346,-0.00064126,-0.00035975,-0.00613520,0.00049020,0.00044909, 0.00109884,-0.00010170,-0.00098789,0.00552576,0.00264549,0.00829447,0. 61272328,-0.00600551,0.00072924,-0.00060477,0.00179712,0.00063423,0.00 098991,0.00146352,0.00013258,0.00040466,0.00025226,-0.00017061,-0.0003 1345,-0.01004231,-0.02709507,-0.02938662,-0.03956964,0.58426554,-0.010 85505,-0.00166008,-0.00110952,0.00127178,0.00007203,0.00007740,0.00204 300,0.00045205,0.00048063,0.00222330,0.00063424,0.00079776,0.00237190, -0.00943805,0.00067720,-0.06270327,-0.09270962,0.49644178,0.00088049,0 .00199055,-0.00012698,-0.00024753,-0.00013966,0.00004492,0.00016947,-0 .00011080,0.00011077,0.00017616,-0.00012432,-0.00010354,-0.33117654,0. 00028735,-0.00127421,0.00028095,-0.00114731,-0.00037029,0.35204903,-0. 00015988,-0.00624751,0.00035422,0.00209870,0.00045402,0.00002055,0.000 01526,-0.00005769,0.00029409,-0.00001631,-0.00009310,-0.00025557,-0.01 196820,-0.05023714,-0.00017113,0.00167401,0.00151836,0.00131521,-0.001 01414,0.05855577,0.00004296,0.00023680,-0.00024757,-0.00009242,0.00004 831,0.00064264,0.00026408,0.00005920,0.00017614,-0.00027515,-0.0000173 4,0.00022294,-0.00080211,-0.00025827,-0.05081345,0.00107410,-0.0001544 8,0.00012677,0.00137475,-0.00070537,0.04751809,0.00110096,0.00076720,- 0.00123893,-0.00002361,-0.00014601,0.00003512,-0.00009304,0.00000558,- 0.00011074,-0.00029509,0.00059891,0.00017494,-0.08782178,-0.04256846,0 .09010856,-0.00012130,-0.00036950,-0.00012029,-0.00773332,-0.01267298, 0.02712328,0.08820829,-0.00201773,0.00074312,0.00060751,-0.00008742,0. 00003924,-0.00024994,0.00025054,-0.00000706,-0.00011149,0.00075305,0.0 0011994,-0.00025723,-0.03638231,-0.08942622,0.08581598,-0.00026478,0.0 0112557,0.00231328,-0.00036471,0.00139804,-0.00131299,0.03900909,0.104 08221,0.00034713,-0.00052964,0.00000219,-0.00021526,-0.00013208,0.0002 1171,0.00003366,0.00012232,-0.00022843,-0.00035141,0.00012136,0.000509 89,0.08632370,0.09632407,-0.25539993,-0.00006703,-0.00109379,0.0008400 0,-0.00146382,-0.00202034,0.00257851,-0.09326388,-0.10096122,0.2672722 9,0.00122307,0.00086621,0.00115426,-0.00003213,-0.00014145,-0.00004895 ,-0.00026873,0.00053586,-0.00025108,-0.00009503,0.00001284,0.00010507, -0.08822127,-0.05180549,-0.08363451,-0.00102148,0.00189472,-0.00037625 ,-0.00727642,-0.01564294,-0.02538617,0.00467733,0.00678615,0.00970676, 0.08782006,-0.00221489,0.00072356,-0.00063195,-0.00003485,0.00011559,0 .00027389,0.00077332,0.00014679,0.00031323,0.00024137,-0.00001147,0.00 007944,-0.04552032,-0.11300308,-0.10161244,0.00288750,-0.00493117,0.00 246887,-0.00019270,0.00181290,0.00145269,0.00561413,0.00897604,0.01016 479,0.04913421,0.12941792,-0.00013683,0.00041004,-0.00001315,0.0002273 0,0.00014734,0.00017741,0.00029593,-0.00009320,0.00047021,-0.00007182, -0.00014656,-0.00020939,-0.08044178,-0.11165536,-0.23099813,0.00016213 ,0.00062666,0.00033685,0.00147380,0.00205589,0.00200242,-0.01061103,-0 .01339340,-0.01741106,0.08727078,0.11636824,0.24087066,0.00110224,0.00 047838,-0.00134483,-0.00010234,0.00009545,-0.00007075,-0.00000560,0.00 005773,0.00016155,-0.00038521,-0.00047952,-0.00042790,-0.00008710,0.00 040818,0.00023235,-0.08968225,-0.04733169,0.08980151,-0.00012283,-0.00 016988,0.00022370,0.00044958,0.00017259,0.00010987,-0.00009553,0.00019 148,-0.00017702,0.09010234,0.00083610,0.00025197,-0.00010366,-0.000165 66,-0.00012706,0.00023882,0.00022920,-0.00004544,-0.00009738,-0.000137 94,0.00033699,-0.00002255,0.00023729,0.00146419,-0.00135609,-0.0477655 5,-0.10734507,0.10948977,0.00008917,-0.00012945,0.00000468,-0.00021694 ,-0.00050483,-0.00035019,0.00000854,0.00006545,0.00015428,0.05212490,0 .11048186,0.00186379,0.00084995,0.00037463,-0.00016619,0.00002443,-0.0 0008770,-0.00007655,-0.00017646,0.00036300,-0.00081538,-0.00036756,0.0 0033625,0.00024913,0.00200818,0.00038681,0.08209676,0.09914409,-0.2354 4825,0.00003879,-0.00017891,-0.00006616,-0.00009034,-0.00086141,0.0003 7058,-0.00017094,-0.00009949,0.00033619,-0.08845913,-0.10591650,0.2587 7569,0.00094923,-0.00112432,-0.00168353,0.00013750,-0.00001435,0.00014 302,-0.00026978,0.00005721,0.00000377,0.00018625,0.00014286,0.00002491 ,0.00022146,0.00102072,0.00071519,-0.33007151,0.01230172,0.00372842,0. 00061694,-0.00036949,-0.00008744,-0.00013115,-0.00008704,-0.00003877,0 .00034594,-0.00005257,-0.00000278,-0.00774098,0.00175927,-0.00043818,0 .35136369,-0.00018626,-0.00197538,-0.00280839,-0.00020993,0.00018104,- 0.00017907,-0.00113728,0.00059260,-0.00008476,0.00022809,-0.00004052,- 0.00008046,-0.00182254,0.00112064,0.00007114,0.01940051,-0.05144665,0. 00000015,0.00022159,-0.00053412,-0.00060214,-0.00009777,-0.00016105,0. 00003887,0.00024611,0.00002402,0.00013572,-0.01406798,0.00101214,-0.00 047484,-0.01281800,0.05102685,-0.00006787,-0.00282439,-0.00449575,0.00 014068,0.00000661,-0.00013132,-0.00179317,-0.00002920,0.00055647,-0.00 016002,-0.00030564,0.00016632,-0.00067729,0.00154341,0.00050344,0.0140 4671,-0.00010343,-0.05073027,0.00023961,-0.00039143,0.00021544,0.00026 645,-0.00016560,-0.00003331,0.00004515,0.00019216,-0.00008183,0.026258 73,-0.00253862,0.00303393,-0.00287672,0.00529335,0.05532019,0.00122332 ,-0.00133776,0.00008991,-0.00035392,-0.00018812,-0.00062063,-0.0000494 0,0.00016657,0.00011494,-0.00007387,-0.00011418,0.00004576,-0.00119945 ,-0.00078004,-0.00203675,-0.08172933,0.09035148,-0.00629713,0.00032072 ,-0.00019038,-0.00017500,-0.00009879,0.00015676,-0.00011778,0.00083799 ,-0.00071695,-0.00008011,0.00428874,-0.01237582,0.00018038,-0.00631980 ,0.03009702,-0.00219414,0.08130378,0.00115005,0.00015462,0.00071009,-0 .00058819,0.00042464,-0.00028205,-0.00008579,0.00031598,-0.00000478,-0 .00010590,-0.00018373,-0.00002329,-0.00173492,0.00004366,-0.00245621,0 .08405882,-0.30154641,0.01756918,0.00004743,0.00008102,0.00003743,0.00 002129,0.00019797,0.00001777,0.00040527,-0.00050959,0.00014207,0.00446 327,-0.00892387,0.00032380,-0.00074634,0.00286296,0.00087173,-0.090495 89,0.32295213,0.00168711,-0.00011175,0.00060915,-0.00052112,-0.0000163 4,0.00020126,0.00014690,0.00008468,-0.00007922,-0.00021672,0.00020775, -0.00005840,-0.00238894,-0.00098289,-0.00475180,-0.00948742,0.02882019 ,-0.05218875,0.00002162,0.00013250,-0.00014122,-0.00024900,-0.00019266 ,0.00012829,0.00046756,-0.00172091,0.00052104,-0.00973843,0.02432853,0 .00140947,0.00118003,-0.00057953,0.00030060,0.01081188,-0.01739635,0.0 5763461,-0.14126252,0.00091291,-0.00145191,-0.01814670,-0.00128162,0.0 0027942,-0.01953345,0.00125716,0.00203905,-0.01987384,0.00154773,-0.00 158373,-0.09635338,0.01633839,-0.00062589,-0.09782136,-0.00905673,-0.0 1343357,-0.00898123,0.03744333,-0.00209126,0.00210894,-0.01028553,-0.0 0083334,0.00195523,-0.01007841,0.00200508,0.00248490,0.00656847,0.0078 3297,-0.01026404,-0.02021609,-0.03190390,0.00186489,0.00341917,0.00814 856,0.50515812,0.00254047,-0.09197227,0.00044909,0.03489530,0.00295727 ,-0.00037094,-0.01853677,-0.00055731,0.00231336,-0.01515039,-0.0008757 6,-0.00182924,0.01646450,-0.13959449,0.00209556,-0.00992083,-0.1057344 0,-0.02051965,0.00116709,-0.00718372,0.00039535,0.00740653,-0.02114757 ,-0.00086637,0.00840737,-0.02323569,0.00378148,0.00539526,0.00545526,0 .00895645,-0.00041685,-0.00298208,-0.00123935,-0.01521806,-0.01604196, -0.03134807,-0.00606363,0.50665718,-0.00138812,0.00049041,-0.09184517, -0.00230909,-0.00070523,-0.00219523,-0.02884949,0.00284221,0.00122812, 0.03099581,-0.00256304,0.00150495,-0.00068790,0.00227637,-0.09101133,- 0.01399237,-0.01920258,-0.12147747,-0.00008213,0.00023160,-0.00232235, -0.01167845,0.02911561,-0.00016712,0.01089486,-0.02621002,0.00275050,- 0.01379606,-0.02057422,-0.02720682,-0.00100262,-0.00173931,-0.00558532 ,-0.00000012,-0.00135951,-0.00319341,0.00363571,0.00914385,0.49336205, -0.01834668,-0.01605883,0.03220288,0.00085207,-0.00020596,0.00070129,0 .00115614,-0.00006612,0.00076519,-0.00629027,0.00086058,-0.00095770,0. 00493565,0.00113833,-0.00756440,0.00581064,0.00633056,-0.00708035,0.00 016605,0.00169872,-0.00125169,-0.00115439,0.00263530,-0.00040613,-0.00 003456,-0.00007205,0.00001719,-0.00115265,-0.00153525,-0.00265111,0.00 023117,0.00020366,-0.00192316,0.00014388,0.00006659,0.00026226,-0.0948 0306,-0.00687201,0.01433884,0.58907260,-0.00672215,0.00101132,0.000177 88,0.00175520,0.00036766,-0.00112366,-0.00015090,-0.00013985,0.0004542 7,0.00129281,-0.00028841,-0.00035333,-0.00934296,-0.02272578,0.0302919 3,0.00795501,0.01124931,-0.01053756,-0.00096993,0.00090612,0.00035506, 0.00181259,-0.00456106,-0.00054743,-0.00043852,0.00048539,0.00116858,- 0.00137332,-0.00279195,-0.00363701,0.00019982,0.00020299,-0.00011017,0 .00041983,0.00008054,-0.00189703,-0.00169496,-0.08483995,0.00042035,-0 .01816619,0.54384809,0.01156600,0.00093380,-0.00151391,-0.00108489,-0. 00001366,0.00037546,-0.00211186,-0.00064638,0.00096093,-0.00211900,-0. 00028482,0.00068607,-0.00114106,0.01253856,-0.00487061,0.00684570,0.00 727331,-0.03592717,0.00047814,-0.00124656,0.00026475,0.00009785,-0.001 93832,0.00058216,0.00014424,-0.00236849,0.00088605,-0.00185223,-0.0027 0084,-0.00194800,0.00101276,0.00084048,0.00154123,0.00061369,0.0009137 1,0.00140611,0.01118541,0.00917643,-0.11340217,0.06925874,0.07954134,0 .45739717,0.00097772,-0.00087485,0.00176147,0.00005746,0.00003930,-0.0 0008434,0.00015443,0.00006738,-0.00003847,-0.00033353,0.00012347,-0.00 002084,0.00035397,0.00078602,-0.00095065,0.00042433,0.00024107,-0.0010 5835,0.00065385,-0.00034059,0.00010560,0.00032891,-0.00001669,0.000025 86,-0.00014078,-0.00010132,0.00004574,0.00024862,-0.00004377,-0.000001 52,0.00054629,0.00013023,0.00032847,-0.00007686,0.00002336,0.00009578, -0.01190465,-0.00129812,0.00180493,-0.31964505,0.01529123,-0.00966321, 0.34171375,-0.00030314,-0.00136801,0.00265633,-0.00006679,-0.00002746, 0.00007531,0.00028113,0.00009120,0.00005426,-0.00087309,0.00043015,0.0 0006601,-0.00195484,0.00085344,0.00020123,0.00043203,-0.00019564,-0.00 077214,0.00023192,-0.00042317,0.00075654,0.00022497,-0.00008580,-0.000 14372,-0.00011006,-0.00011019,-0.00005462,-0.00013048,-0.00011153,-0.0 0003156,0.00005628,0.00040049,-0.00017363,0.00016665,-0.00005665,0.000 06580,-0.01450125,-0.00099737,0.00085634,0.02165055,-0.04917507,0.0002 5377,-0.02045074,0.05665826,-0.00001373,0.00242690,-0.00517160,-0.0001 0814,-0.00001964,-0.00006894,0.00007735,0.00023376,0.00010991,0.001823 40,-0.00004080,0.00049944,0.00107348,-0.00152513,0.00068263,0.00195129 ,0.00041125,0.00188548,-0.00029654,0.00056701,0.00005113,-0.00009736,- 0.00019997,-0.00006360,-0.00029283,0.00015466,-0.00005529,-0.00027475, 0.00000925,0.00007716,-0.00045897,0.00001622,-0.00069152,-0.00005234,- 0.00012165,-0.00022781,0.03353110,0.00121511,-0.00591296,-0.02047590,0 .00033615,-0.04886384,0.00981599,-0.00557281,0.05522951,0.00142994,0.0 0089714,0.00122431,-0.00014687,0.00006684,0.00003802,-0.00033817,-0.00 043020,0.00023900,-0.00006297,-0.00003082,-0.00019836,-0.00000283,0.00 053126,-0.00029242,-0.00122870,-0.00133864,0.00159291,-0.00014381,-0.0 0020516,-0.00023382,-0.00013878,0.00021052,0.00011751,0.00045561,0.000 07348,-0.00011922,0.00076670,0.00038598,0.00056722,0.00029418,-0.00005 654,0.00022261,-0.00008039,-0.00004958,-0.00005787,0.00252853,0.006501 54,0.01430334,-0.08433989,-0.05487320,-0.07732000,-0.00807201,-0.01747 191,-0.02370489,0.08517218,0.00087139,0.00006753,0.00009383,-0.0001119 3,-0.00013327,-0.00010971,-0.00002044,0.00028582,-0.00004982,0.0001263 1,0.00002665,0.00011541,0.00002244,0.00152260,0.00168089,-0.00131072,- 0.00161145,0.00247141,0.00005848,-0.00008705,-0.00005317,0.00007376,0. 00000303,-0.00010005,-0.00025434,-0.00043283,0.00043094,0.00029467,0.0 0080361,0.00073341,-0.00006004,-0.00009545,-0.00008258,-0.00006246,-0. 00003956,0.00011726,0.00459729,0.00682157,0.01355522,-0.05504550,-0.13 308648,-0.11976080,0.00088275,0.00270181,0.00245487,0.05744666,0.14660 832,-0.00188693,-0.00080597,0.00061495,0.00021185,0.00001531,-0.000085 11,0.00080633,0.00032687,0.00029654,0.00003137,0.00019427,0.00025086,- 0.00032572,-0.00210584,0.00037687,0.00300040,0.00371562,-0.00272193,-0 .00004888,0.00018074,-0.00007483,0.00017672,0.00013279,0.00031538,0.00 013500,0.00101265,0.00025402,-0.00061057,-0.00100158,-0.00097440,-0.00 002214,0.00009499,0.00015667,0.00003850,0.00001091,0.00008158,-0.00816 630,-0.01235230,-0.02819690,-0.07029769,-0.10937277,-0.20025045,-0.000 43843,0.00003298,0.00148420,0.07518374,0.11886596,0.22185165,0.0001949 8,-0.00273274,0.00146670,-0.00078597,-0.00078826,0.00101935,-0.0001280 7,-0.00000755,-0.00008823,-0.00010515,-0.00011631,-0.00002839,-0.00123 774,-0.00026539,0.00188861,0.00036188,0.00020439,-0.00104740,0.0003503 6,-0.00018393,0.00020206,0.00089946,-0.00061678,0.00012757,-0.00009971 ,0.00013142,0.00013834,-0.00007507,0.00001352,0.00008227,-0.00015845,0 .00023598,0.00002313,0.00025551,0.00021654,0.00004995,0.00380810,-0.01 016221,-0.00419107,-0.09145906,0.05854862,-0.00670501,-0.00614382,0.03 615689,-0.00279143,0.00453819,-0.00902312,0.00359705,0.22606503,-0.000 16524,-0.00047432,0.00067548,-0.00014547,-0.00013792,-0.00001118,-0.00 001533,-0.00032020,-0.00013783,0.00052223,-0.00005723,-0.00010457,-0.0 0202126,-0.00054208,0.00362296,-0.00015232,0.00056690,-0.00025917,0.00 004648,0.00022209,-0.00018221,0.00056094,-0.00075625,-0.00002644,0.000 05477,0.00039736,-0.00010431,-0.00014155,-0.00025433,-0.00046345,0.000 17121,-0.00016040,0.00001954,0.00028383,0.00023028,-0.00035347,-0.0006 7259,-0.02998092,0.01807743,0.05592942,-0.25564087,0.01638283,0.007938 15,-0.00710581,-0.00073195,0.00770960,-0.02492235,-0.00083077,-0.41403 236,1.47557159,-0.00074972,0.00112724,0.00006956,0.00072865,0.00038696 ,-0.00013731,0.00016432,-0.00013201,0.00003459,-0.00021624,0.00005592, -0.00004790,0.00296419,0.00064937,-0.00563735,-0.00018793,0.00303643,- 0.00113510,-0.00000766,-0.00020163,-0.00012179,-0.00059373,0.00196875, 0.00055155,0.00025431,0.00017614,0.00015209,-0.00002636,0.00019499,0.0 0011929,-0.00018485,-0.00010897,-0.00009275,-0.00008561,0.00046487,-0. 00158065,-0.01001759,0.03412552,-0.00631793,-0.00508892,0.01194573,-0. 07296199,-0.00208384,0.00180166,0.00056868,0.00992056,-0.02280940,0.00 771121,0.04053117,-0.14132464,0.11821826,-0.00114669,0.00039824,0.0005 0064,0.00030417,-0.00044096,-0.00031309,0.00008535,-0.00003466,-0.0000 1306,0.00032683,-0.00024719,0.00000820,0.00043509,-0.00003541,-0.00057 600,0.00018043,0.00002449,0.00030913,0.00001768,0.00000386,-0.00001548 ,-0.00016223,0.00014899,-0.00003463,-0.00002962,-0.00006284,0.00000430 ,0.00000642,-0.00001151,-0.00004197,0.00006307,-0.00015080,0.00002473, -0.00025704,-0.00006518,-0.00021216,-0.00096447,0.00086079,0.00200392, 0.01485739,0.00645702,0.00079475,0.00085736,-0.00333813,0.00029426,-0. 00063089,0.00151479,-0.00138431,-0.13628046,0.34412949,-0.03532076,0.1 2233762,0.00051163,0.00037586,-0.00018847,-0.00059094,-0.00040457,0.00 043416,0.00001021,0.00002182,0.00003673,-0.00021012,0.00015498,-0.0000 1473,-0.00019297,0.00021108,0.00024830,-0.00007971,-0.00014524,-0.0008 8992,-0.00007648,0.00004464,-0.00006009,-0.00002335,-0.00003533,-0.000 01792,0.00004077,0.00006901,0.00002622,0.00001252,0.00036207,0.0001668 9,-0.00002010,-0.00002806,0.00003724,-0.00016250,-0.00004204,0.0008422 9,0.00176637,0.00325222,-0.00465548,0.00750819,-0.00490200,0.00110564, -0.00239688,-0.00147867,0.00038678,0.00063305,0.00156751,0.00188615,0. 34242128,-1.15663554,0.10864308,-0.34915098,1.15761227,0.00059581,-0.0 0020908,-0.00012057,-0.00013871,0.00027517,-0.00026735,-0.00008376,0.0 0020467,-0.00002471,-0.00006169,0.00001477,0.00003542,-0.00047922,-0.0 0001915,0.00090572,0.00020871,-0.00085339,-0.00092540,-0.00000836,0.00 001915,-0.00001147,0.00007082,-0.00030969,-0.00005911,-0.00001726,-0.0 0001345,0.00001141,-0.00000968,0.00024133,0.00014833,-0.00001210,0.000 16656,0.00004779,-0.00023545,0.00058230,-0.00007084,0.00145021,-0.0031 2629,-0.00001145,0.00015067,0.00288766,0.01563821,0.00035582,-0.000071 75,0.00046742,-0.00148264,0.00244632,-0.00109031,-0.03427467,0.1057517 4,-0.03939247,0.03397151,-0.10798687,0.02471935||-0.00000036,-0.000000 74,-0.00000058,-0.00000015,0.00000034,0.00000036,0.00000012,0.00000016 ,0.00000028,0.00000011,-0.00000036,0.00000036,0.00000015,0.00000036,0. 00000034,-0.00000066,-0.00000142,0.00000014,0.00000006,0.00000003,-0.0 0000043,0.00000035,0.00000040,-0.00000071,-0.00000004,0.,-0.00000070,0 .00000056,-0.00000001,-0.00000044,0.00000038,0.00000010,-0.00000008,0. 00000004,0.00000027,0.00000015,0.00000035,0.00000005,0.00000109,-0.000 00038,0.00000043,-0.00000016,0.00000012,0.00000014,-0.00000010,-0.0000 0015,0.00000025,-0.00000008,0.00000016,-0.00000129,0.00000020,-0.00000 065,0.00000129,0.00000036|||@ ... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 17 minutes 32.0 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 04 20:05:47 2014.