Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80310/Gau-24526.inp" -scrdir="/home/scan-user-1/run/80310/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24527. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 15-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5425124.cx1b/rwf ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------------- [N(CH3)3(CH2CN)]+ frequency --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.98261 0.86716 0.01221 H -1.31693 0.34067 0.90584 H -1.34621 1.8943 0.02129 H -1.33318 0.3494 -0.88117 C 1.03772 1.5819 1.24965 H 0.66898 1.04178 2.12134 H 2.12811 1.57543 1.23844 H 0.66603 2.60623 1.25584 C 1.04834 -0.53987 -0.01618 H 0.67843 -1.03895 -0.91231 H 2.13853 -0.52159 -0.01536 H 0.68433 -1.05467 0.87264 C 1.04526 1.5893 -1.24285 H 0.68471 1.03403 -2.11321 H 2.13781 1.54534 -1.22629 C 0.59318 2.97615 -1.3019 N 0.22292 4.07473 -1.3287 N 0.53118 0.88035 0.00739 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 -0.982608 0.867161 0.012211 2 1 0 -1.316930 0.340671 0.905839 3 1 0 -1.346211 1.894301 0.021288 4 1 0 -1.333182 0.349399 -0.881170 5 6 0 1.037719 1.581897 1.249645 6 1 0 0.668980 1.041780 2.121341 7 1 0 2.128107 1.575434 1.238440 8 1 0 0.666034 2.606234 1.255841 9 6 0 1.048335 -0.539873 -0.016178 10 1 0 0.678428 -1.038950 -0.912311 11 1 0 2.138533 -0.521588 -0.015360 12 1 0 0.684332 -1.054671 0.872644 13 6 0 1.045259 1.589296 -1.242847 14 1 0 0.684706 1.034029 -2.113209 15 1 0 2.137814 1.545337 -1.226286 16 6 0 0.593177 2.976150 -1.301897 17 7 0 0.222916 4.074732 -1.328702 18 7 0 0.531178 0.880348 0.007385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089740 0.000000 3 H 1.089636 1.788031 0.000000 4 H 1.090463 1.787104 1.789224 0.000000 5 C 2.474634 2.683881 2.699922 3.417689 0.000000 6 H 2.684523 2.431633 3.032822 3.674659 1.089747 7 H 3.417870 3.674717 3.695135 4.239862 1.090465 8 H 2.699817 3.031076 2.465786 3.695536 1.089704 9 C 2.470886 2.686997 3.414741 2.685263 2.470694 10 H 2.692033 3.031580 3.684390 2.444393 3.416428 11 H 3.416271 3.678631 4.240437 3.682533 2.690107 12 H 2.685605 2.439904 3.680265 3.019543 2.686727 13 C 2.491765 3.428681 2.722167 2.706499 2.492514 14 H 2.706509 3.688081 3.069327 2.461404 3.425429 15 H 3.425030 4.234670 3.717075 3.687436 2.709572 16 C 2.942416 3.932983 2.585042 3.284462 2.941416 17 N 3.679653 4.616006 3.006478 4.061999 3.677772 18 N 1.513851 2.124612 2.133749 2.132434 1.513924 6 7 8 9 10 6 H 0.000000 7 H 1.786995 0.000000 8 H 1.787908 1.788997 0.000000 9 C 2.685987 2.685982 3.414993 0.000000 10 H 3.678664 3.682703 4.241274 1.090396 0.000000 11 H 3.028068 2.443281 3.683405 1.090352 1.789998 12 H 2.440202 3.022540 3.680951 1.089734 1.785034 13 C 3.429157 2.707312 2.724228 2.457252 2.674228 14 H 4.234586 3.689184 3.717886 2.647061 2.395712 15 H 3.690210 2.464929 3.074507 2.645643 2.984448 16 C 3.932695 3.281970 2.585376 3.771294 4.034857 17 N 4.615254 4.057889 3.005445 4.868122 5.150788 18 N 2.124585 2.132797 2.134364 1.511633 2.133361 11 12 13 14 15 11 H 0.000000 12 H 1.785337 0.000000 13 C 2.675407 3.405309 0.000000 14 H 2.989068 3.643897 1.093549 0.000000 15 H 2.395521 3.643921 1.093564 1.777524 0.000000 16 C 4.034535 4.580879 1.459873 2.106760 2.106857 17 N 5.149817 5.600857 2.619353 3.174047 3.174140 18 N 2.132963 2.125189 1.526423 2.131691 2.132002 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.471932 3.476240 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): 4.4766226 1.7564851 1.7396167 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 315.9060871552 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) = -306.393766604 A.U. after 14 cycles NFock= 14 Conv=0.46D-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= 5.27D+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= 7.33D+00 6.50D-01. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 7.05D-02 5.49D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 9.39D-05 1.30D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 8.27D-08 4.96D-05. 21 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 7.40D-11 1.93D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 6.35D-14 5.85D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 294 with 57 vectors. Isotropic polarizability for W= 0.000000 59.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66833 -14.51515 -10.47140 -10.42988 -10.42457 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94006 -0.93737 -0.83532 -0.74401 -0.72368 Alpha occ. eigenvalues -- -0.71780 -0.66920 -0.65223 -0.61723 -0.60855 Alpha occ. eigenvalues -- -0.60037 -0.59333 -0.59176 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50048 Alpha virt. eigenvalues -- -0.18184 -0.14119 -0.12381 -0.08297 -0.07807 Alpha virt. eigenvalues -- -0.07109 -0.06117 -0.04149 -0.03697 -0.03556 Alpha virt. eigenvalues -- -0.02095 -0.02025 -0.01672 0.00410 0.01293 Alpha virt. eigenvalues -- 0.02381 0.03359 0.03897 0.17186 0.27899 Alpha virt. eigenvalues -- 0.27955 0.28842 0.29386 0.34990 0.36062 Alpha virt. eigenvalues -- 0.39363 0.41889 0.44262 0.47142 0.49044 Alpha virt. eigenvalues -- 0.51999 0.52644 0.54751 0.57855 0.58817 Alpha virt. eigenvalues -- 0.60942 0.61922 0.63649 0.64201 0.66896 Alpha virt. eigenvalues -- 0.68196 0.68244 0.69546 0.71481 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74513 0.77624 0.77823 0.80147 Alpha virt. eigenvalues -- 0.81859 0.82384 0.99769 1.02746 1.09796 Alpha virt. eigenvalues -- 1.24667 1.25276 1.26102 1.26322 1.29061 Alpha virt. eigenvalues -- 1.30683 1.34487 1.37107 1.45174 1.52357 Alpha virt. eigenvalues -- 1.55024 1.60002 1.60939 1.61383 1.63381 Alpha virt. eigenvalues -- 1.65755 1.66714 1.68698 1.68959 1.76403 Alpha virt. eigenvalues -- 1.77183 1.81550 1.82002 1.82646 1.83825 Alpha virt. eigenvalues -- 1.86011 1.86806 1.89065 1.89088 1.90520 Alpha virt. eigenvalues -- 1.90880 1.92018 1.94651 1.97167 2.07529 Alpha virt. eigenvalues -- 2.10269 2.11240 2.16830 2.20419 2.21359 Alpha virt. eigenvalues -- 2.31451 2.38785 2.40793 2.43279 2.43649 Alpha virt. eigenvalues -- 2.45529 2.46548 2.47905 2.49424 2.53350 Alpha virt. eigenvalues -- 2.61614 2.65557 2.67038 2.67443 2.71160 Alpha virt. eigenvalues -- 2.71237 2.73166 2.76829 2.80022 2.94406 Alpha virt. eigenvalues -- 2.99815 3.03126 3.03356 3.14997 3.19415 Alpha virt. eigenvalues -- 3.20222 3.21971 3.22348 3.23270 3.29892 Alpha virt. eigenvalues -- 3.31085 3.90476 3.97322 4.09731 4.30696 Alpha virt. eigenvalues -- 4.32280 4.33551 4.54450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953216 0.389968 0.387896 0.388598 -0.044262 -0.003295 2 H 0.389968 0.490767 -0.020520 -0.022770 -0.003282 0.003279 3 H 0.387896 -0.020520 0.469230 -0.021626 -0.002694 -0.000364 4 H 0.388598 -0.022770 -0.021626 0.497756 0.003665 0.000030 5 C -0.044262 -0.003282 -0.002694 0.003665 4.953235 0.389936 6 H -0.003295 0.003279 -0.000364 0.000030 0.389936 0.490858 7 H 0.003662 0.000031 0.000029 -0.000188 0.388595 -0.022777 8 H -0.002682 -0.000366 0.002668 0.000029 0.387875 -0.020533 9 C -0.043465 -0.002948 0.003518 -0.002720 -0.043504 -0.002935 10 H -0.002932 -0.000403 0.000025 0.003102 0.003737 0.000032 11 H 0.003738 0.000032 -0.000174 0.000011 -0.002928 -0.000408 12 H -0.003006 0.002968 -0.000006 -0.000381 -0.003018 0.002964 13 C -0.042372 0.003879 -0.006130 -0.001317 -0.042311 0.003877 14 H -0.002923 -0.000046 -0.000260 0.003130 0.003577 -0.000144 15 H 0.003578 -0.000145 0.000103 0.000016 -0.002911 -0.000047 16 C -0.005743 0.000175 0.009695 -0.001199 -0.005703 0.000177 17 N -0.001580 0.000025 0.002225 -0.000019 -0.001584 0.000025 18 N 0.229764 -0.028163 -0.028025 -0.029763 0.229816 -0.028161 7 8 9 10 11 12 1 C 0.003662 -0.002682 -0.043465 -0.002932 0.003738 -0.003006 2 H 0.000031 -0.000366 -0.002948 -0.000403 0.000032 0.002968 3 H 0.000029 0.002668 0.003518 0.000025 -0.000174 -0.000006 4 H -0.000188 0.000029 -0.002720 0.003102 0.000011 -0.000381 5 C 0.388595 0.387875 -0.043504 0.003737 -0.002928 -0.003018 6 H -0.022777 -0.020533 -0.002935 0.000032 -0.000408 0.002964 7 H 0.497685 -0.021634 -0.002733 0.000011 0.003110 -0.000376 8 H -0.021634 0.469173 0.003514 -0.000174 0.000026 -0.000007 9 C -0.002733 0.003514 4.926368 0.389343 0.389374 0.391922 10 H 0.000011 -0.000174 0.389343 0.495969 -0.023086 -0.022262 11 H 0.003110 0.000026 0.389374 -0.023086 0.495943 -0.022228 12 H -0.000376 -0.000007 0.391922 -0.022262 -0.022228 0.488227 13 C -0.001287 -0.006121 -0.045869 -0.003086 -0.003110 0.003613 14 H 0.000016 0.000102 -0.002256 0.003455 -0.000468 -0.000018 15 H 0.003106 -0.000253 -0.002238 -0.000475 0.003458 -0.000017 16 C -0.001209 0.009673 0.004184 0.000129 0.000123 -0.000215 17 N -0.000020 0.002228 -0.000043 0.000001 0.000001 0.000000 18 N -0.029733 -0.027977 0.234970 -0.028734 -0.028758 -0.028030 13 14 15 16 17 18 1 C -0.042372 -0.002923 0.003578 -0.005743 -0.001580 0.229764 2 H 0.003879 -0.000046 -0.000145 0.000175 0.000025 -0.028163 3 H -0.006130 -0.000260 0.000103 0.009695 0.002225 -0.028025 4 H -0.001317 0.003130 0.000016 -0.001199 -0.000019 -0.029763 5 C -0.042311 0.003577 -0.002911 -0.005703 -0.001584 0.229816 6 H 0.003877 -0.000144 -0.000047 0.000177 0.000025 -0.028161 7 H -0.001287 0.000016 0.003106 -0.001209 -0.000020 -0.029733 8 H -0.006121 0.000102 -0.000253 0.009673 0.002228 -0.027977 9 C -0.045869 -0.002256 -0.002238 0.004184 -0.000043 0.234970 10 H -0.003086 0.003455 -0.000475 0.000129 0.000001 -0.028734 11 H -0.003110 -0.000468 0.003458 0.000123 0.000001 -0.028758 12 H 0.003613 -0.000018 -0.000017 -0.000215 0.000000 -0.028030 13 C 5.056448 0.386238 0.386242 0.258823 -0.080169 0.221232 14 H 0.386238 0.471681 -0.020938 -0.029247 -0.000374 -0.031031 15 H 0.386242 -0.020938 0.471638 -0.029258 -0.000376 -0.031016 16 C 0.258823 -0.029247 -0.029258 4.680627 0.792372 -0.037549 17 N -0.080169 -0.000374 -0.000376 0.792372 6.682856 -0.001096 18 N 0.221232 -0.031031 -0.031016 -0.037549 -0.001096 6.853294 Mulliken charges: 1 1 C -0.208163 2 H 0.187519 3 H 0.204410 4 H 0.183647 5 C -0.208238 6 H 0.187487 7 H 0.183713 8 H 0.204455 9 C -0.194482 10 H 0.185346 11 H 0.185343 12 H 0.189872 13 C -0.088581 14 H 0.219508 15 H 0.219530 16 C 0.354145 17 N -0.394472 18 N -0.411039 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367413 5 C 0.367417 9 C 0.366079 13 C 0.350458 16 C 0.354145 17 N -0.394472 18 N -0.411039 APT charges: 1 1 C 0.163446 2 H 0.059279 3 H 0.072467 4 H 0.053169 5 C 0.163403 6 H 0.059255 7 H 0.053213 8 H 0.072444 9 C 0.196279 10 H 0.054147 11 H 0.054106 12 H 0.057200 13 C 0.364750 14 H 0.057214 15 H 0.057243 16 C -0.058259 17 N -0.117255 18 N -0.362100 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.348361 5 C 0.348314 9 C 0.361732 13 C 0.479207 16 C -0.058259 17 N -0.117255 18 N -0.362100 Electronic spatial extent (au): = 1299.7448 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3345 Y= 1.6469 Z= 0.2408 Tot= 3.7268 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3310 YY= -46.3521 ZZ= -34.5345 XY= 3.3810 XZ= -1.0805 YZ= 3.5072 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4082 YY= -8.6129 ZZ= 3.2047 XY= 3.3810 XZ= -1.0805 YZ= 3.5072 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -50.2408 YYY= -242.4352 ZZZ= 36.8037 XYY= -13.0980 XXY= -53.7455 XXZ= 11.0563 XZZ= -14.7177 YZZ= -59.5461 YYZ= 32.3761 XYZ= -1.6889 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -227.2698 YYYY= -1409.2905 ZZZZ= -276.0606 XXXY= -69.4923 XXXZ= 11.5573 YYYX= -73.9066 YYYZ= 232.8704 ZZZX= 11.7703 ZZZY= 141.7116 XXYY= -214.7887 XXZZ= -85.6907 YYZZ= -246.1465 XXYZ= 43.4160 YYXZ= 2.2688 ZZXY= -15.4232 N-N= 3.159060871552D+02 E-N=-1.330071039838D+03 KE= 3.033942517637D+02 Exact polarizability: 53.409 -3.653 69.782 0.342 -4.067 54.123 Approx polarizability: 75.822 -9.814 104.980 -0.017 -2.714 73.953 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 --- -6.8302 -4.0426 -0.0004 0.0011 0.0011 14.9043 Low frequencies --- 91.7571 154.3923 212.6461 Diagonal vibrational polarizability: 16.3464502 5.1359543 13.5907851 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 -- 91.7520 154.3891 212.6380 Red. masses -- 3.0630 5.3953 1.0724 Frc consts -- 0.0152 0.0758 0.0286 IR Inten -- 6.1826 8.5479 0.3850 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.16 -0.02 0.03 0.14 -0.14 0.00 0.03 0.01 2 1 -0.03 0.04 -0.12 -0.05 0.26 -0.10 0.00 0.29 0.16 3 1 0.14 0.19 0.14 0.10 0.17 -0.26 0.02 0.04 -0.28 4 1 0.02 0.35 -0.12 0.04 0.07 -0.10 0.00 -0.22 0.15 5 6 0.07 -0.12 0.09 0.04 0.15 -0.14 0.02 -0.02 0.01 6 1 -0.11 -0.07 0.04 -0.03 0.28 -0.08 0.30 -0.22 0.00 7 1 0.07 -0.33 0.18 0.04 0.07 -0.10 0.02 0.27 -0.17 8 1 0.27 -0.05 0.08 0.11 0.18 -0.27 -0.25 -0.11 0.19 9 6 -0.10 -0.03 -0.06 -0.07 0.00 0.12 -0.02 -0.01 -0.01 10 1 -0.21 0.03 -0.05 -0.08 -0.09 0.17 0.25 0.11 -0.19 11 1 -0.10 -0.14 -0.13 -0.07 -0.09 0.16 -0.02 -0.04 0.34 12 1 -0.09 -0.03 -0.05 -0.15 0.14 0.18 -0.32 -0.11 -0.20 13 6 0.16 0.05 0.09 0.10 -0.09 -0.12 0.02 0.00 0.01 14 1 0.35 0.00 0.05 0.09 -0.11 -0.10 0.00 0.02 0.00 15 1 0.16 0.18 0.26 0.10 -0.11 -0.09 0.01 -0.02 0.00 16 6 -0.02 -0.01 -0.01 0.06 -0.10 -0.04 0.02 0.01 0.01 17 7 -0.21 -0.07 -0.13 -0.17 -0.17 0.38 -0.04 -0.01 -0.02 18 7 0.04 0.02 0.03 0.03 0.03 -0.07 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 282.2322 289.4561 326.8436 Red. masses -- 1.0420 1.0482 2.9728 Frc consts -- 0.0489 0.0517 0.1871 IR Inten -- 0.0807 0.0829 0.7218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.02 0.01 -0.03 0.07 0.16 2 1 -0.01 -0.14 -0.10 0.00 -0.37 -0.21 0.08 0.17 0.26 3 1 0.00 0.02 0.17 0.01 0.02 0.47 0.01 0.08 0.11 4 1 -0.01 0.18 -0.10 -0.02 0.41 -0.21 -0.17 -0.01 0.26 5 6 -0.02 0.01 0.00 0.00 0.02 0.00 -0.15 0.02 0.08 6 1 0.35 -0.24 0.00 0.04 -0.01 0.00 -0.29 0.01 0.02 7 1 -0.02 0.42 -0.21 0.00 0.06 -0.03 -0.15 0.02 0.25 8 1 -0.39 -0.12 0.21 -0.04 0.00 0.01 -0.16 0.02 0.04 9 6 -0.02 0.00 0.00 0.01 0.01 0.01 0.09 0.10 -0.20 10 1 -0.26 -0.08 0.15 0.30 0.11 -0.17 0.08 0.21 -0.26 11 1 -0.01 0.00 -0.30 0.01 0.02 0.35 0.09 0.22 -0.28 12 1 0.23 0.09 0.15 -0.27 -0.09 -0.17 0.22 -0.10 -0.26 13 6 0.03 -0.01 0.01 -0.02 -0.02 -0.02 0.04 -0.06 -0.02 14 1 0.05 -0.01 0.00 -0.05 -0.03 0.00 0.03 -0.13 0.02 15 1 0.02 0.00 0.04 -0.02 -0.03 -0.05 0.03 -0.13 0.02 16 6 0.02 -0.01 0.00 -0.01 -0.02 -0.02 0.11 -0.07 -0.13 17 7 0.00 -0.02 0.00 0.01 -0.02 0.01 0.00 -0.11 0.06 18 7 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.04 0.01 7 8 9 A A A Frequencies -- 350.8117 378.3978 415.8704 Red. masses -- 2.8122 2.7210 3.5501 Frc consts -- 0.2039 0.2296 0.3617 IR Inten -- 0.0355 0.0470 0.2894 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.17 -0.11 0.02 -0.04 0.03 0.00 -0.14 0.08 2 1 -0.15 0.28 -0.11 0.07 0.00 0.07 0.20 -0.24 0.09 3 1 0.18 0.22 -0.22 -0.03 -0.05 -0.01 -0.20 -0.22 0.15 4 1 0.05 0.16 -0.11 0.02 -0.11 0.07 0.01 -0.20 0.10 5 6 0.00 -0.16 0.12 0.01 0.05 -0.01 0.01 -0.14 0.08 6 1 0.00 -0.34 0.01 0.07 0.06 0.02 -0.02 -0.33 -0.05 7 1 0.00 -0.14 0.14 0.01 0.12 -0.04 0.01 -0.20 0.10 8 1 -0.02 -0.16 0.31 -0.05 0.03 -0.04 0.04 -0.13 0.30 9 6 0.13 0.04 0.08 -0.06 -0.02 -0.04 -0.09 0.05 0.13 10 1 0.16 -0.07 0.13 -0.06 0.06 -0.09 -0.10 -0.06 0.19 11 1 0.13 0.17 0.04 -0.06 -0.11 0.01 -0.09 -0.06 0.20 12 1 0.22 0.08 0.14 -0.15 -0.05 -0.09 -0.19 0.22 0.18 13 6 -0.11 -0.04 -0.07 0.08 0.03 0.05 0.05 0.07 -0.13 14 1 -0.19 -0.13 0.03 0.56 -0.21 0.01 0.06 -0.01 -0.08 15 1 -0.10 0.03 -0.21 0.10 0.44 0.40 0.05 -0.01 -0.08 16 6 -0.16 -0.06 -0.10 -0.26 -0.09 -0.16 0.13 0.11 -0.27 17 7 0.06 0.02 0.04 0.13 0.05 0.08 -0.06 0.06 0.07 18 7 0.02 0.01 0.01 0.01 0.00 0.01 0.00 0.07 -0.04 10 11 12 A A A Frequencies -- 433.9529 441.8669 570.0968 Red. masses -- 2.6373 2.2758 4.1122 Frc consts -- 0.2926 0.2618 0.7874 IR Inten -- 0.9934 0.0307 1.7432 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.09 0.12 0.16 -0.05 -0.06 -0.07 0.03 -0.03 2 1 0.20 0.14 0.18 0.08 -0.08 -0.11 -0.36 0.10 -0.10 3 1 0.28 0.14 0.21 0.05 -0.09 -0.12 0.14 0.11 -0.11 4 1 -0.15 0.16 0.19 0.31 -0.08 -0.10 0.00 0.13 -0.12 5 6 -0.18 -0.01 -0.06 -0.02 0.10 0.15 0.04 0.07 0.03 6 1 -0.30 -0.02 -0.11 -0.10 0.08 0.10 0.15 0.28 0.21 7 1 -0.17 0.15 0.19 -0.01 0.17 0.28 0.04 0.14 -0.09 8 1 -0.33 -0.07 -0.16 -0.10 0.07 0.08 -0.01 0.06 -0.20 9 6 0.02 -0.16 0.06 -0.11 -0.04 -0.07 0.10 -0.25 -0.02 10 1 0.00 -0.23 0.11 -0.30 0.16 -0.11 0.09 -0.14 -0.08 11 1 0.02 -0.24 0.11 -0.11 -0.30 -0.15 0.10 -0.14 -0.08 12 1 -0.07 -0.01 0.11 -0.19 -0.07 -0.12 0.17 -0.37 -0.06 13 6 0.03 0.04 -0.08 -0.07 -0.03 -0.04 -0.06 0.02 0.09 14 1 0.01 0.10 -0.11 -0.36 -0.04 0.09 -0.04 -0.06 0.13 15 1 0.04 0.09 -0.13 -0.07 -0.11 -0.34 -0.07 -0.07 0.12 16 6 -0.04 0.05 0.04 -0.02 -0.01 -0.02 0.11 0.15 -0.27 17 7 -0.01 0.07 -0.02 0.00 0.00 0.00 -0.07 0.12 0.05 18 7 0.09 -0.09 -0.09 0.12 0.04 0.08 -0.04 -0.14 0.15 13 14 15 A A A Frequencies -- 745.7830 894.3288 911.6815 Red. masses -- 4.2020 3.2261 2.6653 Frc consts -- 1.3770 1.5203 1.3052 IR Inten -- 0.2586 27.9910 19.5459 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.00 0.00 -0.05 0.04 -0.03 0.19 -0.01 -0.02 2 1 0.16 0.03 -0.03 0.31 -0.05 0.05 0.17 0.05 0.01 3 1 0.29 0.01 -0.03 -0.28 -0.04 0.07 0.24 0.00 0.03 4 1 0.30 0.03 -0.02 -0.13 -0.08 0.06 -0.05 0.04 0.04 5 6 -0.10 -0.13 -0.23 0.03 0.06 0.01 0.04 0.09 0.16 6 1 -0.04 -0.04 -0.16 -0.12 -0.20 -0.22 0.09 0.04 0.15 7 1 -0.10 -0.11 -0.26 0.03 -0.02 0.16 0.03 -0.05 -0.04 8 1 -0.07 -0.12 -0.26 0.06 0.08 0.28 0.11 0.12 0.18 9 6 -0.06 0.14 0.01 0.08 -0.17 -0.04 -0.04 -0.01 -0.02 10 1 -0.06 0.15 0.01 0.03 -0.33 0.07 0.16 -0.24 0.02 11 1 -0.06 0.15 0.01 0.09 -0.31 0.10 -0.05 0.28 0.05 12 1 -0.05 0.14 0.01 -0.13 0.22 0.09 0.07 0.02 0.04 13 6 -0.14 -0.04 0.26 -0.14 0.03 0.22 -0.12 -0.04 -0.07 14 1 -0.11 -0.11 0.29 -0.08 0.07 0.17 0.39 -0.01 -0.30 15 1 -0.15 -0.12 0.27 -0.14 0.05 0.13 -0.12 0.11 0.47 16 6 0.05 0.03 -0.10 0.04 -0.04 -0.04 0.05 0.02 0.03 17 7 -0.02 0.01 0.02 0.02 -0.07 0.01 -0.01 0.00 -0.01 18 7 -0.02 -0.01 0.04 0.05 0.18 -0.18 -0.17 -0.06 -0.11 16 17 18 A A A Frequencies -- 962.4727 990.1061 1007.7134 Red. masses -- 2.8673 2.9536 1.5789 Frc consts -- 1.5649 1.7059 0.9447 IR Inten -- 14.4785 20.1133 2.0772 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 0.04 0.00 -0.04 2 1 -0.06 0.09 0.07 -0.23 0.08 0.00 0.30 0.02 0.06 3 1 0.29 0.08 0.05 0.26 0.06 -0.03 -0.01 -0.02 0.12 4 1 -0.40 0.08 0.00 -0.08 0.09 -0.04 -0.21 -0.04 0.08 5 6 0.08 0.01 0.09 0.02 -0.03 0.03 -0.02 0.01 0.06 6 1 -0.08 0.08 0.06 0.04 0.18 0.17 0.15 0.14 0.22 7 1 0.09 0.25 0.31 0.02 0.12 0.02 -0.02 -0.04 -0.23 8 1 -0.17 -0.08 -0.23 -0.08 -0.06 -0.24 0.08 0.04 -0.07 9 6 -0.03 0.18 -0.05 -0.02 0.06 -0.01 -0.04 -0.01 -0.02 10 1 -0.04 -0.08 0.09 -0.03 -0.07 0.07 0.14 -0.21 0.01 11 1 -0.03 -0.08 0.10 -0.01 -0.06 0.07 -0.04 0.24 0.05 12 1 -0.18 0.43 0.04 -0.10 0.20 0.04 0.09 0.03 0.06 13 6 -0.02 -0.14 0.10 -0.11 0.30 0.00 0.13 0.05 0.08 14 1 0.04 -0.13 0.08 -0.10 0.46 -0.10 -0.41 0.20 0.20 15 1 -0.01 -0.15 0.05 -0.10 0.46 -0.10 0.12 -0.30 -0.38 16 6 0.00 0.05 -0.02 0.06 -0.10 -0.05 -0.07 -0.02 -0.04 17 7 -0.03 0.07 0.00 0.05 -0.17 0.01 0.01 0.00 0.01 18 7 0.13 -0.15 -0.12 0.03 -0.10 0.01 -0.07 -0.03 -0.04 19 20 21 A A A Frequencies -- 1075.9949 1138.2966 1139.0436 Red. masses -- 1.1929 1.3287 1.3166 Frc consts -- 0.8137 1.0143 1.0064 IR Inten -- 0.0237 1.0300 0.1879 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.04 0.01 0.01 0.05 -0.02 0.06 -0.08 2 1 -0.01 -0.15 -0.09 -0.19 -0.03 -0.04 0.51 -0.04 0.05 3 1 -0.36 -0.06 -0.09 -0.03 0.00 -0.09 -0.28 -0.04 0.18 4 1 0.38 -0.10 -0.01 0.21 0.03 -0.04 -0.22 -0.15 0.12 5 6 0.06 -0.04 0.00 -0.06 -0.04 0.03 -0.03 -0.07 0.03 6 1 -0.15 0.09 -0.01 0.18 0.19 0.28 0.13 0.24 0.29 7 1 0.07 0.26 0.29 -0.06 -0.03 -0.30 -0.03 0.08 -0.18 8 1 -0.22 -0.15 -0.27 0.09 0.01 -0.15 0.00 -0.06 -0.29 9 6 -0.06 -0.02 -0.04 0.06 0.00 -0.10 0.01 0.01 0.03 10 1 0.23 -0.31 0.00 -0.06 -0.31 0.13 -0.04 0.14 -0.03 11 1 -0.07 0.37 0.09 0.07 -0.30 0.20 0.01 -0.02 -0.06 12 1 0.14 0.05 0.09 -0.23 0.50 0.07 0.02 -0.12 -0.03 13 6 0.00 0.00 0.00 0.01 -0.02 -0.04 -0.06 -0.02 -0.03 14 1 0.01 0.00 -0.01 0.03 -0.18 0.05 0.12 -0.24 0.05 15 1 0.00 0.01 0.01 0.01 -0.06 0.05 -0.04 0.32 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.01 0.02 17 7 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 18 7 0.00 0.00 0.00 -0.02 0.05 0.02 0.04 0.00 0.02 22 23 24 A A A Frequencies -- 1220.9321 1260.0352 1295.7805 Red. masses -- 1.2973 1.8158 1.9435 Frc consts -- 1.1394 1.6986 1.9226 IR Inten -- 0.0195 1.1269 0.3058 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 -0.03 0.09 0.06 -0.01 -0.06 0.08 2 1 0.09 -0.09 -0.05 0.01 -0.24 -0.12 -0.36 0.03 0.01 3 1 -0.23 -0.03 -0.01 -0.35 -0.02 -0.14 0.23 0.03 -0.22 4 1 0.13 -0.08 0.03 0.42 -0.14 0.02 0.15 0.21 -0.14 5 6 0.04 -0.03 0.03 -0.08 0.07 0.03 -0.03 -0.07 0.07 6 1 -0.06 0.10 0.07 0.21 -0.17 0.00 0.10 0.20 0.29 7 1 0.04 0.14 0.08 -0.09 -0.32 -0.30 -0.04 0.15 -0.26 8 1 -0.11 -0.09 -0.19 0.23 0.18 0.21 0.09 -0.02 -0.30 9 6 0.08 0.03 0.05 -0.02 0.05 0.01 -0.04 -0.04 0.08 10 1 -0.22 0.30 0.02 0.03 0.03 -0.01 0.10 0.24 -0.13 11 1 0.09 -0.35 -0.10 -0.02 0.00 -0.04 -0.04 0.19 -0.22 12 1 -0.15 -0.06 -0.09 0.02 -0.03 -0.02 0.11 -0.31 -0.01 13 6 0.01 0.00 0.01 -0.02 -0.03 0.05 -0.01 -0.03 0.04 14 1 -0.02 0.41 -0.25 0.04 0.20 -0.13 0.05 0.03 -0.03 15 1 -0.02 -0.42 0.23 0.00 0.18 -0.15 -0.01 0.00 -0.06 16 6 -0.04 -0.01 -0.02 0.01 0.01 -0.02 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.07 -0.02 -0.04 0.09 -0.15 -0.06 0.06 0.12 -0.16 25 26 27 A A A Frequencies -- 1332.8471 1394.7794 1451.9630 Red. masses -- 1.4970 1.3809 1.1451 Frc consts -- 1.5669 1.5828 1.4223 IR Inten -- 3.3592 7.8256 8.3926 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 0.01 0.00 2 1 -0.13 -0.08 -0.08 0.03 0.06 0.05 -0.36 0.05 -0.13 3 1 -0.09 -0.03 -0.12 0.07 0.00 0.04 -0.36 -0.14 0.01 4 1 0.09 0.03 0.01 -0.01 0.03 -0.03 -0.34 0.04 0.13 5 6 0.05 0.02 0.02 0.01 -0.02 0.00 -0.01 0.00 -0.01 6 1 -0.14 -0.01 -0.09 -0.08 0.02 -0.02 0.07 0.02 0.04 7 1 0.05 0.03 0.08 0.01 0.04 -0.02 -0.01 0.00 0.06 8 1 -0.14 -0.06 -0.02 -0.05 -0.04 -0.04 0.05 0.02 0.06 9 6 0.06 0.02 0.03 0.02 -0.03 -0.02 0.02 -0.07 0.00 10 1 -0.15 0.12 0.05 -0.12 0.06 -0.01 -0.18 0.35 -0.14 11 1 0.05 -0.16 -0.11 0.02 0.11 0.07 0.01 0.43 -0.01 12 1 -0.18 -0.07 -0.11 -0.09 0.18 0.05 -0.19 0.34 0.14 13 6 0.04 0.01 0.02 0.02 -0.14 0.05 0.00 0.01 -0.01 14 1 -0.09 -0.45 0.38 0.07 0.52 -0.40 -0.02 -0.04 0.03 15 1 0.07 0.44 -0.40 0.06 0.51 -0.41 0.00 -0.05 0.07 16 6 0.02 0.01 0.02 0.01 0.01 -0.02 0.00 0.00 0.00 17 7 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 18 7 -0.13 -0.05 -0.08 -0.05 0.04 0.05 0.03 -0.03 -0.01 28 29 30 A A A Frequencies -- 1453.2101 1475.6582 1484.1497 Red. masses -- 1.1423 1.0933 1.0434 Frc consts -- 1.4213 1.4027 1.3541 IR Inten -- 8.2053 2.8702 0.3156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.01 2 1 0.27 -0.09 0.06 0.12 0.05 0.08 0.07 0.34 0.23 3 1 0.25 0.11 -0.04 0.00 0.00 -0.02 -0.18 -0.09 0.11 4 1 0.27 -0.05 -0.08 0.09 0.08 -0.08 0.16 0.22 -0.21 5 6 -0.02 -0.03 -0.07 0.01 0.00 0.01 -0.02 0.03 0.00 6 1 0.21 0.32 0.26 -0.16 -0.03 -0.07 0.37 -0.21 0.02 7 1 -0.01 0.20 0.41 0.00 0.06 -0.15 -0.01 -0.20 0.29 8 1 0.20 0.05 0.43 0.02 0.01 0.00 -0.03 0.01 -0.27 9 6 0.02 -0.03 0.00 0.02 -0.02 -0.02 0.03 0.01 0.02 10 1 -0.10 0.15 -0.04 -0.25 0.08 0.05 -0.07 -0.18 0.15 11 1 0.01 0.16 -0.03 0.01 0.16 0.22 0.01 0.19 -0.19 12 1 -0.12 0.13 0.04 0.02 -0.01 -0.01 -0.31 -0.10 -0.18 13 6 0.00 0.01 0.00 -0.04 0.06 0.03 0.00 0.00 0.00 14 1 -0.02 -0.05 0.04 0.58 -0.17 -0.09 0.01 0.00 -0.01 15 1 0.00 0.01 0.00 -0.04 -0.39 -0.47 0.00 -0.02 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.02 -0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1495.0983 1496.2291 1501.7338 Red. masses -- 1.0639 1.0403 1.1281 Frc consts -- 1.4012 1.3721 1.4990 IR Inten -- 3.5052 0.3817 2.0214 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.01 0.02 -0.04 0.06 -0.01 -0.01 2 1 -0.06 -0.02 -0.03 -0.23 0.09 -0.06 -0.29 0.22 0.00 3 1 -0.15 -0.06 -0.15 0.14 0.06 0.47 -0.32 -0.13 0.16 4 1 -0.18 0.13 0.01 0.19 -0.40 0.14 -0.14 0.06 0.03 5 6 -0.03 -0.03 -0.01 -0.02 -0.02 0.02 -0.01 -0.03 -0.05 6 1 0.04 -0.07 -0.01 -0.11 -0.18 -0.13 0.02 0.31 0.18 7 1 -0.01 0.34 0.11 -0.01 0.37 -0.08 -0.01 0.07 0.14 8 1 0.37 0.12 0.01 0.36 0.13 -0.10 0.02 -0.01 0.37 9 6 0.01 0.03 -0.03 0.01 0.00 0.01 -0.02 0.05 0.01 10 1 -0.37 -0.15 0.23 0.05 -0.09 0.04 0.29 -0.21 0.02 11 1 0.00 0.03 0.42 0.00 0.09 -0.20 -0.01 -0.31 -0.17 12 1 0.17 -0.35 -0.17 -0.21 0.01 -0.07 0.07 -0.13 -0.06 13 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 14 1 -0.13 0.05 0.02 0.02 -0.02 0.01 0.23 0.03 -0.10 15 1 0.01 0.11 0.09 0.00 -0.01 -0.03 -0.01 -0.06 -0.24 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1518.7717 1520.2394 1533.1777 Red. masses -- 1.0540 1.0572 1.0569 Frc consts -- 1.4325 1.4395 1.4638 IR Inten -- 36.6439 44.6482 61.1323 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 -0.03 -0.01 -0.01 0.01 -0.02 2 1 -0.08 0.09 0.01 0.11 0.41 0.29 -0.23 0.14 -0.02 3 1 0.00 -0.01 0.16 -0.23 -0.10 0.17 0.08 0.03 0.40 4 1 0.08 -0.08 0.01 0.28 0.24 -0.27 0.19 -0.28 0.07 5 6 -0.02 0.01 0.00 0.01 -0.01 0.02 0.02 0.01 -0.01 6 1 0.35 -0.24 0.00 -0.30 0.06 -0.08 0.03 0.21 0.14 7 1 -0.01 -0.01 0.33 0.01 0.17 -0.27 0.01 -0.33 -0.03 8 1 0.12 0.06 -0.28 0.08 0.02 0.14 -0.35 -0.12 0.11 9 6 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.02 10 1 0.09 0.28 -0.21 0.02 0.18 -0.11 -0.32 0.02 0.11 11 1 -0.01 -0.30 0.24 0.00 -0.06 0.09 0.00 0.12 0.33 12 1 0.42 0.13 0.25 0.14 0.12 0.13 0.13 -0.19 -0.07 13 6 0.00 0.00 0.01 0.01 0.00 -0.02 0.00 -0.01 0.00 14 1 0.08 -0.05 0.01 -0.20 -0.01 0.08 -0.07 0.00 0.03 15 1 0.00 0.01 -0.13 0.01 0.10 0.17 0.00 0.03 0.07 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.04 0.00 -0.02 0.00 -0.04 -0.01 0.02 0.02 -0.04 37 38 39 A A A Frequencies -- 2384.3061 3087.3178 3089.4321 Red. masses -- 12.6096 1.0440 1.0392 Frc consts -- 42.2353 5.8628 5.8441 IR Inten -- 7.6446 0.7431 0.1410 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 -0.01 0.02 -0.01 -0.02 0.03 3 1 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.03 0.00 4 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.02 -0.03 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 6 1 0.00 0.00 0.00 -0.02 -0.03 0.05 -0.14 -0.20 0.31 7 1 0.00 0.00 0.00 0.07 0.00 0.00 0.43 -0.01 -0.01 8 1 0.00 0.00 0.00 -0.02 0.05 0.00 -0.13 0.35 0.00 9 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.01 -0.02 0.00 10 1 0.00 0.00 0.00 0.15 0.19 0.35 0.09 0.11 0.21 11 1 0.00 0.00 0.00 -0.43 -0.02 0.00 -0.26 -0.01 0.00 12 1 0.00 0.00 0.00 0.13 0.18 -0.32 0.08 0.11 -0.20 13 6 0.03 -0.10 0.00 -0.03 0.02 0.03 0.02 -0.02 -0.02 14 1 0.03 -0.05 0.00 -0.17 -0.25 -0.38 0.14 0.20 0.31 15 1 0.01 -0.06 -0.01 0.48 -0.02 0.02 -0.40 0.02 -0.01 16 6 -0.25 0.76 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.19 -0.55 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3090.2514 3096.7451 3144.5280 Red. masses -- 1.0319 1.0358 1.1090 Frc consts -- 5.8062 5.8526 6.4611 IR Inten -- 0.3707 0.3203 2.1347 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 2 1 -0.13 -0.22 0.38 -0.10 -0.16 0.27 0.01 0.01 -0.01 3 1 -0.14 0.42 0.00 -0.11 0.31 0.00 0.00 -0.01 0.00 4 1 -0.15 -0.24 -0.41 -0.11 -0.17 -0.30 0.00 0.00 -0.01 5 6 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 6 1 0.09 0.13 -0.21 -0.11 -0.15 0.24 -0.01 -0.01 0.02 7 1 -0.28 0.00 0.01 0.34 0.00 -0.01 -0.01 0.00 0.00 8 1 0.09 -0.25 0.00 -0.11 0.28 0.00 0.00 0.01 0.00 9 6 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 10 1 0.06 0.07 0.13 -0.10 -0.13 -0.23 -0.01 -0.01 -0.03 11 1 -0.15 -0.01 0.00 0.28 0.01 0.00 -0.03 0.00 0.00 12 1 0.05 0.07 -0.12 -0.09 -0.12 0.21 0.00 0.00 0.00 13 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 -0.08 -0.03 -0.05 14 1 0.07 0.10 0.15 -0.09 -0.13 -0.20 0.23 0.36 0.55 15 1 -0.17 0.01 -0.01 0.26 -0.01 0.01 0.70 -0.04 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3189.3816 3192.2904 3193.0400 Red. masses -- 1.1094 1.1098 1.1093 Frc consts -- 6.6487 6.6634 6.6635 IR Inten -- 0.0061 0.0941 0.1395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.00 0.01 0.03 0.00 -0.02 -0.07 2 1 0.05 0.09 -0.14 0.05 0.09 -0.15 -0.13 -0.23 0.37 3 1 0.03 -0.10 0.00 0.03 -0.08 0.01 -0.05 0.16 -0.01 4 1 -0.07 -0.12 -0.20 -0.07 -0.11 -0.19 0.18 0.28 0.47 5 6 0.04 0.00 -0.02 -0.06 -0.01 0.03 -0.03 0.00 0.01 6 1 -0.09 -0.14 0.21 0.14 0.22 -0.34 0.07 0.11 -0.16 7 1 -0.35 0.01 0.01 0.51 -0.01 -0.01 0.28 0.00 0.00 8 1 -0.04 0.13 0.00 0.04 -0.13 0.01 0.03 -0.08 0.00 9 6 -0.07 -0.02 -0.03 0.00 0.00 -0.06 -0.05 -0.02 0.00 10 1 0.18 0.24 0.46 0.16 0.20 0.36 0.07 0.10 0.19 11 1 0.61 0.02 0.00 0.01 0.00 -0.01 0.43 0.01 0.00 12 1 0.01 0.03 -0.06 -0.17 -0.23 0.40 0.07 0.11 -0.20 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.01 0.01 0.01 0.01 0.01 0.02 0.03 15 1 0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3196.6021 3197.7387 3201.7395 Red. masses -- 1.1088 1.1098 1.1092 Frc consts -- 6.6757 6.6865 6.6996 IR Inten -- 0.0403 0.0020 0.3488 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 0.00 0.06 -0.01 0.00 -0.07 0.03 2 1 -0.07 -0.12 0.19 -0.10 -0.16 0.29 0.14 0.23 -0.40 3 1 -0.06 0.18 0.00 0.17 -0.51 -0.01 -0.18 0.53 0.01 4 1 0.11 0.18 0.30 -0.05 -0.07 -0.14 0.02 0.02 0.06 5 6 0.04 -0.02 -0.01 0.01 -0.06 0.03 0.01 -0.05 0.03 6 1 -0.03 -0.05 0.08 0.16 0.22 -0.36 0.15 0.20 -0.33 7 1 -0.36 0.00 0.01 -0.09 -0.01 0.01 -0.04 -0.01 0.01 8 1 -0.11 0.31 0.00 -0.20 0.53 0.00 -0.17 0.44 0.00 9 6 0.03 0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.02 10 1 0.10 0.13 0.23 -0.03 -0.04 -0.07 -0.03 -0.03 -0.06 11 1 -0.27 -0.01 -0.01 0.02 0.00 0.00 0.07 0.00 0.00 12 1 -0.20 -0.28 0.49 0.04 0.05 -0.09 0.06 0.08 -0.15 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 7 and mass 14.00307 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 99.09222 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.147951027.473131037.43611 X -0.06025 -0.56987 0.81953 Y 0.90431 0.31644 0.28652 Z -0.42261 0.75836 0.49627 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21484 0.08430 0.08349 Rotational constants (GHZ): 4.47662 1.75649 1.73962 Zero-point vibrational energy 426538.7 (Joules/Mol) 101.94520 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 132.01 222.13 305.94 406.07 416.46 (Kelvin) 470.25 504.74 544.43 598.34 624.36 635.75 820.24 1073.01 1286.74 1311.70 1384.78 1424.54 1449.87 1548.11 1637.75 1638.83 1756.65 1812.91 1864.34 1917.67 2006.77 2089.05 2090.84 2123.14 2135.36 2151.11 2152.74 2160.66 2185.17 2187.28 2205.90 3430.48 4441.96 4445.00 4446.18 4455.52 4524.27 4588.80 4592.99 4594.07 4599.19 4600.83 4606.58 Zero-point correction= 0.162460 (Hartree/Particle) Thermal correction to Energy= 0.170693 Thermal correction to Enthalpy= 0.171637 Thermal correction to Gibbs Free Energy= 0.130619 Sum of electronic and zero-point Energies= -306.231307 Sum of electronic and thermal Energies= -306.223074 Sum of electronic and thermal Enthalpies= -306.222129 Sum of electronic and thermal Free Energies= -306.263148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.111 30.291 86.331 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.334 24.330 19.085 Vibration 1 0.602 1.955 3.622 Vibration 2 0.620 1.898 2.617 Vibration 3 0.644 1.822 2.021 Vibration 4 0.681 1.707 1.520 Vibration 5 0.686 1.693 1.477 Vibration 6 0.711 1.622 1.276 Vibration 7 0.728 1.574 1.163 Vibration 8 0.749 1.516 1.046 Vibration 9 0.779 1.436 0.906 Vibration 10 0.795 1.396 0.846 Vibration 11 0.802 1.379 0.821 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.831175D-60 -60.080308 -138.340021 Total V=0 0.442542D+15 14.645955 33.723557 Vib (Bot) 0.913552D-73 -73.039267 -168.179127 Vib (Bot) 1 0.224019D+01 0.350285 0.806560 Vib (Bot) 2 0.131168D+01 0.117827 0.271307 Vib (Bot) 3 0.933066D+00 -0.030088 -0.069280 Vib (Bot) 4 0.680414D+00 -0.167227 -0.385054 Vib (Bot) 5 0.660860D+00 -0.179890 -0.414213 Vib (Bot) 6 0.572774D+00 -0.242016 -0.557263 Vib (Bot) 7 0.525645D+00 -0.279308 -0.643130 Vib (Bot) 8 0.478353D+00 -0.320251 -0.737405 Vib (Bot) 9 0.423550D+00 -0.373095 -0.859083 Vib (Bot) 10 0.400274D+00 -0.397642 -0.915606 Vib (Bot) 11 0.390647D+00 -0.408215 -0.939951 Vib (Bot) 12 0.269938D+00 -0.568736 -1.309564 Vib (V=0) 0.486402D+02 1.686996 3.884451 Vib (V=0) 1 0.279531D+01 0.446430 1.027943 Vib (V=0) 2 0.190374D+01 0.279609 0.643823 Vib (V=0) 3 0.155859D+01 0.192732 0.443781 Vib (V=0) 4 0.134437D+01 0.128519 0.295927 Vib (V=0) 5 0.132870D+01 0.123425 0.284198 Vib (V=0) 6 0.126031D+01 0.100477 0.231357 Vib (V=0) 7 0.122547D+01 0.088302 0.203322 Vib (V=0) 8 0.119197D+01 0.076265 0.175607 Vib (V=0) 9 0.115528D+01 0.062688 0.144345 Vib (V=0) 10 0.114048D+01 0.057089 0.131452 Vib (V=0) 11 0.113451D+01 0.054809 0.126202 Vib (V=0) 12 0.106821D+01 0.028658 0.065988 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234663D+06 5.370445 12.365906 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001444 -0.000006954 0.000003551 2 1 0.000001554 -0.000002598 -0.000000368 3 1 -0.000000445 -0.000003123 0.000001137 4 1 0.000000318 -0.000002958 0.000003224 5 6 -0.000000702 -0.000003761 0.000003308 6 1 0.000003606 0.000001291 -0.000000823 7 1 -0.000001418 0.000003014 -0.000000538 8 1 -0.000001718 -0.000001076 -0.000000395 9 6 0.000002387 -0.000000905 -0.000000323 10 1 0.000002615 0.000002268 -0.000001108 11 1 0.000002889 0.000005174 -0.000001906 12 1 0.000004509 0.000002674 -0.000001009 13 6 -0.000009718 0.000002823 0.000010117 14 1 -0.000001635 -0.000000592 -0.000004534 15 1 0.000002477 0.000003981 -0.000002999 16 6 -0.000003433 -0.000002297 -0.000002039 17 7 -0.000008188 0.000000998 0.000001667 18 7 0.000005458 0.000002041 -0.000006963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010117 RMS 0.000003549 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 --- 0.00105 0.00237 0.00318 0.00340 0.00612 Eigenvalues --- 0.01012 0.01200 0.01559 0.01710 0.02409 Eigenvalues --- 0.02923 0.05328 0.06353 0.06392 0.06537 Eigenvalues --- 0.06701 0.06879 0.07501 0.08042 0.08654 Eigenvalues --- 0.10276 0.10841 0.11024 0.11029 0.11906 Eigenvalues --- 0.12752 0.12774 0.15803 0.18576 0.19356 Eigenvalues --- 0.19874 0.22989 0.39711 0.42187 0.42517 Eigenvalues --- 0.55575 0.62389 0.65423 0.65736 0.76092 Eigenvalues --- 0.77901 0.83269 0.87351 0.90345 0.91560 Eigenvalues --- 0.93432 0.94016 2.74498 Angle between quadratic step and forces= 81.64 degrees. Linear search not attempted -- first point. TrRot= -0.000026 0.000056 -0.000004 -0.000019 -0.000018 -0.000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.85686 0.00000 0.00000 -0.00011 -0.00008 -1.85694 Y1 1.63870 -0.00001 0.00000 -0.00031 -0.00018 1.63851 Z1 0.02308 0.00000 0.00000 0.00007 0.00003 0.02311 X2 -2.48864 0.00000 0.00000 0.00004 0.00001 -2.48863 Y2 0.64377 0.00000 0.00000 0.00002 0.00017 0.64394 Z2 1.71179 0.00000 0.00000 0.00032 0.00027 1.71206 X3 -2.54397 0.00000 0.00000 -0.00030 -0.00019 -2.54416 Y3 3.57971 0.00000 0.00000 -0.00037 -0.00022 3.57949 Z3 0.04023 0.00000 0.00000 -0.00034 -0.00039 0.03984 X4 -2.51935 0.00000 0.00000 -0.00010 -0.00007 -2.51942 Y4 0.66027 0.00000 0.00000 -0.00077 -0.00062 0.65964 Z4 -1.66517 0.00000 0.00000 0.00034 0.00029 -1.66488 X5 1.96100 0.00000 0.00000 -0.00021 -0.00017 1.96083 Y5 2.98935 0.00000 0.00000 0.00011 0.00010 2.98945 Z5 2.36149 0.00000 0.00000 -0.00008 -0.00004 2.36144 X6 1.26419 0.00000 0.00000 0.00035 0.00033 1.26451 Y6 1.96868 0.00000 0.00000 -0.00020 -0.00020 1.96848 Z6 4.00875 0.00000 0.00000 -0.00004 -0.00002 4.00873 X7 4.02154 0.00000 0.00000 -0.00022 -0.00017 4.02137 Y7 2.97714 0.00000 0.00000 0.00080 0.00070 2.97784 Z7 2.34031 0.00000 0.00000 -0.00036 -0.00029 2.34003 X8 1.25862 0.00000 0.00000 -0.00082 -0.00071 1.25791 Y8 4.92507 0.00000 0.00000 -0.00011 -0.00010 4.92496 Z8 2.37320 0.00000 0.00000 0.00013 0.00015 2.37334 X9 1.98107 0.00000 0.00000 0.00014 0.00008 1.98114 Y9 -1.02021 0.00000 0.00000 0.00007 0.00006 -1.02016 Z9 -0.03057 0.00000 0.00000 0.00002 0.00006 -0.03052 X10 1.28204 0.00000 0.00000 0.00033 0.00026 1.28231 Y10 -1.96333 0.00000 0.00000 0.00002 0.00003 -1.96331 Z10 -1.72402 0.00000 0.00000 -0.00002 0.00000 -1.72402 X11 4.04124 0.00000 0.00000 0.00014 0.00007 4.04132 Y11 -0.98566 0.00001 0.00000 0.00033 0.00024 -0.98542 Z11 -0.02903 0.00000 0.00000 0.00012 0.00019 -0.02884 X12 1.29320 0.00000 0.00000 0.00017 0.00004 1.29324 Y12 -1.99304 0.00000 0.00000 0.00003 0.00004 -1.99300 Z12 1.64906 0.00000 0.00000 0.00000 0.00002 1.64908 X13 1.97525 -0.00001 0.00000 -0.00031 -0.00018 1.97507 Y13 3.00333 0.00000 0.00000 -0.00007 -0.00009 3.00324 Z13 -2.34864 0.00001 0.00000 -0.00010 -0.00007 -2.34871 X14 1.29391 0.00000 0.00000 -0.00074 -0.00062 1.29329 Y14 1.95403 0.00000 0.00000 0.00012 0.00013 1.95416 Z14 -3.99339 0.00000 0.00000 -0.00007 -0.00005 -3.99343 X15 4.03988 0.00000 0.00000 -0.00030 -0.00018 4.03970 Y15 2.92026 0.00000 0.00000 -0.00042 -0.00051 2.91975 Z15 -2.31734 0.00000 0.00000 -0.00048 -0.00041 -2.31776 X16 1.12094 0.00000 0.00000 0.00025 0.00048 1.12142 Y16 5.62411 0.00000 0.00000 0.00010 0.00012 5.62423 Z16 -2.46023 0.00000 0.00000 0.00009 0.00010 -2.46013 X17 0.42125 -0.00001 0.00000 0.00090 0.00120 0.42245 Y17 7.70013 0.00000 0.00000 0.00032 0.00036 7.70049 Z17 -2.51088 0.00000 0.00000 0.00019 0.00019 -2.51069 X18 1.00378 0.00001 0.00000 -0.00012 -0.00008 1.00370 Y18 1.66362 0.00000 0.00000 -0.00003 -0.00001 1.66361 Z18 0.01396 -0.00001 0.00000 -0.00004 -0.00002 0.01393 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001202 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-5.012292D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-35-1\Freq\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\15 -Oct-2013\0\\# freq b3lyp/6-31g(d,p) nosymm geom=connectivity\\[N(CH3) 3(CH2CN)]+ frequency\\1,1\C,-0.982608,0.867161,0.012211\H,-1.31693,0.3 40671,0.905839\H,-1.346211,1.894301,0.021288\H,-1.333182,0.349399,-0.8 8117\C,1.037719,1.581897,1.249645\H,0.66898,1.04178,2.121341\H,2.12810 7,1.575434,1.23844\H,0.666034,2.606234,1.255841\C,1.048335,-0.539873,- 0.016178\H,0.678428,-1.03895,-0.912311\H,2.138533,-0.521588,-0.01536\H ,0.684332,-1.054671,0.872644\C,1.045259,1.589296,-1.242847\H,0.684706, 1.034029,-2.113209\H,2.137814,1.545337,-1.226286\C,0.593177,2.97615,-1 .301897\N,0.222916,4.074732,-1.328702\N,0.531178,0.880348,0.007385\\Ve rsion=ES64L-G09RevD.01\HF=-306.3937666\RMSD=4.551e-09\RMSF=3.549e-06\Z eroPoint=0.16246\Thermal=0.170693\Dipole=0.3663097,-2.1456176,0.636800 4\DipoleDeriv=0.4052212,0.0365568,0.0066586,0.0216621,0.0358454,0.0063 259,0.0075962,0.0272448,0.0492712,0.0728427,0.0149741,-0.0328744,-0.01 41193,0.0790739,0.0541424,0.009589,0.052435,0.0259199,0.0778264,-0.017 0501,-0.0137014,0.0181308,0.018856,-0.0074684,-0.0126029,-0.0178157,0. 1207196,0.061301,0.0200931,0.0298798,-0.0131781,0.0841482,-0.0507709,- 0.0159371,-0.0551497,0.0140566,0.111608,0.0416955,0.1158874,0.0659268, 0.0901921,0.1355315,0.1094002,0.129988,0.2884077,0.0778848,-0.0486203, 0.0273696,-0.0476869,0.0439285,0.0538982,0.0012661,0.0096709,0.0559523 ,-0.000982,-0.001272,0.0027327,0.0248677,0.098094,-0.0236045,0.0523179 ,-0.030521,0.062526,0.0765161,0.0471272,-0.0289839,0.0207674,0.0425921 ,-0.0109573,-0.0350311,0.0135743,0.0982238,0.1204106,-0.1453737,0.0089 692,-0.1194267,0.4090917,0.0015591,-0.0060956,0.0439077,0.0593359,0.07 39488,0.0009962,-0.0604814,0.02208,0.0728399,0.010155,-0.0437608,-0.03 64749,0.015653,0.0001155,-0.0051886,0.0018663,-0.0587556,0.0512778,-0. 0011009,0.0039494,-0.0072538,0.1109243,0.0784133,0.0002993,0.0556544,0 .0244656,0.0643284,-0.011769,0.0416802,0.0274641,0.0288577,0.2015604,0 .0741781,-0.099194,0.0137804,0.4547321,-0.1882952,-0.0643019,-0.287345 ,0.4379566,0.0915827,-0.0379167,-0.0294178,-0.0082599,0.0010667,-0.002 0274,-0.0080434,0.0313849,0.0789929,0.0568995,0.0137934,-0.0064892,0.0 199675,0.0336427,0.0308188,-0.0484437,0.0561757,0.0811861,0.0412405,0. 093969,0.0068914,0.0644424,-0.2386912,0.0773971,0.0238837,0.0290903,0. 0226728,-0.1897512,-0.0946902,0.014286,-0.0818533,0.0613922,-0.0248204 ,0.0069175,-0.003933,-0.2234056,-0.3566382,0.0064289,0.0009468,0.04718 9,-0.4024107,-0.049014,-0.0223837,0.0175575,-0.3272508\Polar=53.408756 1,-3.652791,69.7823606,0.3418692,-4.0669312,54.1225618\PG=C01 [X(C5H11 N2)]\NImag=0\\0.41030259,-0.00349975,0.64277045,0.00151126,-0.00120134 ,0.64078822,-0.07051719,-0.03486657,0.05912111,0.08480402,-0.04141236, -0.11768523,0.11431288,0.04255012,0.11955403,0.07025728,0.11446124,-0. 24482161,-0.07238656,-0.12260192,0.25563130,-0.07582775,0.07542450,0.0 0044636,0.00497305,-0.00977586,-0.00154076,0.09000739,0.08884671,-0.30 794084,-0.00305301,0.00374858,-0.01072744,-0.00205040,-0.09114224,0.32 323845,0.00017926,-0.00247724,-0.05098053,-0.00986822,0.02454429,0.002 45200,-0.00083545,0.00250145,0.04820333,-0.07357182,-0.03582148,-0.061 70786,0.00476655,0.00619480,0.00767544,0.00520430,0.00370886,0.0098800 6,0.08732842,-0.04188314,-0.11569770,-0.11154783,0.00643424,0.00888927 ,0.01340284,-0.01014084,-0.01029958,-0.02462343,0.04372863,0.11674806, -0.07265545,-0.11136130,-0.24352974,-0.00799079,-0.01343860,-0.0173574 4,0.00132690,0.00184059,0.00188903,0.07528519,0.11973151,0.25408924,-0 .01944184,-0.01827169,-0.03149876,0.00109905,0.00001118,-0.00100900,0. 00128556,-0.00059955,-0.00042931,-0.00617096,0.00027358,0.00050143,0.6 1454201,-0.00589564,0.00016083,-0.00140976,0.00015925,-0.00017551,-0.0 0041129,0.00174618,0.00058552,0.00101883,0.00113558,0.00012233,0.00038 668,-0.03523923,0.59454157,-0.01111685,-0.00175551,-0.00103243,0.00222 029,0.00062864,0.00080196,0.00140830,0.00013226,0.00015984,0.00215716, 0.00048751,0.00052389,-0.06327281,-0.08757641,0.48512313,0.00107779,0. 00059935,-0.00126458,-0.00038436,-0.00044687,-0.00042030,-0.00012199,0 .00008656,-0.00007934,-0.00001209,0.00004486,0.00017154,-0.08561324,-0 .05166735,0.08209756,0.08563068,0.00074141,0.00025053,-0.00014501,-0.0 0013956,0.00035427,-0.00002330,-0.00014633,-0.00013866,0.00023338,0.00 023479,-0.00001739,-0.00012004,-0.05144330,-0.12523522,0.12004702,0.05 616527,0.12881282,0.00188244,0.00088879,0.00043134,-0.00082014,-0.0003 7038,0.00034311,-0.00018703,0.00000378,-0.00007090,-0.00005149,-0.0002 0665,0.00034284,0.07470454,0.10945318,-0.22172609,-0.08043999,-0.11774 841,0.24465672,0.00097400,-0.00094383,-0.00170682,0.00017638,0.0001454 7,0.00003711,0.00014757,-0.00002596,0.00014591,-0.00024913,0.00003077, 0.00001416,-0.33076228,0.00335089,0.00600414,-0.00716341,0.00148572,-0 .00026588,0.35175087,-0.00011739,-0.00164387,-0.00266156,0.00024523,-0 .00000247,-0.00009334,-0.00022206,0.00018490,-0.00015235,-0.00103873,0 .00057106,-0.00007656,0.00974884,-0.05080258,0.00005749,-0.01608749,0. 00075514,-0.00053206,-0.00310473,0.04962867,-0.00003119,-0.00262943,-0 .00485320,-0.00013548,-0.00032231,0.00014017,0.00012428,0.00003130,-0. 00014215,-0.00185994,-0.00008256,0.00055822,0.01679176,0.00024616,-0.0 5089016,0.02536118,-0.00187786,0.00270243,-0.00545641,0.00484482,0.055 99031,0.00124308,-0.00133471,-0.00004742,-0.00006451,-0.00011250,0.000 04184,-0.00035071,-0.00010846,-0.00061280,-0.00004922,0.00014731,0.000 12453,-0.08741766,0.09735603,-0.00004852,0.00451597,-0.01176916,-0.000 61451,-0.00723834,0.02987817,-0.00016057,0.08724118,0.00110567,0.00007 980,0.00066675,-0.00009224,-0.00021481,-0.00002907,-0.00061859,0.00044 727,-0.00025562,-0.00010693,0.00031072,0.00002540,0.09122559,-0.297928 52,0.00002858,0.00561360,-0.01074887,-0.00051573,-0.00112456,0.0037181 5,0.00106171,-0.09835081,0.31828783,0.00176537,-0.00010356,0.00064532, -0.00022699,0.00019617,-0.00004526,-0.00052173,0.00001318,0.00018368,0 .00013848,0.00011370,-0.00007398,-0.00400280,0.01118687,-0.05013624,-0 .01012581,0.02326937,0.00309419,0.00119718,-0.00056076,0.00035970,0.00 444868,0.00125731,0.05636676,-0.02025730,0.03645002,0.00049704,0.00119 605,0.00080632,-0.00053043,-0.00608774,-0.00076718,0.00002143,0.001243 91,0.00083767,0.00057524,0.00579900,-0.00936315,0.00198782,-0.00011765 ,0.00018067,0.00021384,0.00023368,-0.00176080,-0.00082500,-0.00115727, -0.00162369,-0.00249590,0.61316966,0.01222485,-0.00185555,-0.00025954, -0.00209578,0.00070900,0.00014745,-0.00255387,0.00044549,0.00009995,-0 .00220966,0.00072120,-0.00011506,0.00291765,-0.02448163,-0.01106702,0. 00033130,0.00143820,0.00213600,0.00094903,0.00099078,0.00154004,-0.000 69047,0.00018681,-0.00071532,0.07205988,0.44221342,0.00012343,-0.00017 242,0.00112039,0.00098505,-0.00091154,-0.00004359,0.00004929,0.0001603 5,-0.00026442,-0.00101188,0.00093429,0.00000156,0.00931833,-0.03058704 ,-0.00206283,0.00029460,-0.00130965,0.00042969,0.00078095,0.00014865,0 .00062032,-0.00204131,-0.00217329,-0.00493586,0.00074127,-0.00329757,0 .63998189,0.00133944,0.00074053,0.00123272,-0.00009630,0.00000396,0.00 010940,-0.00002657,-0.00013986,-0.00006590,-0.00040038,0.00053828,-0.0 0028122,-0.00117053,0.00203085,-0.00030332,-0.00010511,0.00001582,-0.0 0016580,0.00034248,0.00025333,0.00005295,0.00084996,0.00041078,0.00054 372,-0.08630695,-0.04597461,-0.08463987,0.08596084,-0.00223268,0.00071 854,-0.00053719,0.00023643,0.00000443,0.00009120,-0.00004959,0.0000805 1,0.00026387,0.00085367,0.00020913,0.00028784,0.00300234,-0.00496521,0 .00207846,0.00019789,0.00007049,-0.00012420,-0.00004238,0.00000526,0.0 0019753,-0.00068174,-0.00040873,-0.00176407,-0.03997404,-0.10176015,-0 .09511944,0.04273575,0.11663368,-0.00032332,0.00044846,-0.00002736,-0. 00005665,-0.00013869,-0.00022155,0.00022067,0.00014928,0.00020456,0.00 031836,-0.00008415,0.00045943,0.00035587,0.00026742,0.00051835,-0.0001 6593,0.00013000,0.00034317,-0.00001334,0.00013733,-0.00006089,-0.00013 195,0.00007463,0.00040981,-0.08078168,-0.10512417,-0.24436488,0.087751 86,0.11039896,0.25562205,0.00081617,0.00220711,0.00000077,0.00018212,- 0.00011056,-0.00010517,-0.00030638,-0.00016479,0.00003956,0.00017778,- 0.00011196,0.00009702,0.00027486,-0.00119087,-0.00049583,-0.00010320,0 .00006307,0.00003674,0.00068506,0.00025535,0.00025466,0.00032605,0.000 05481,0.00001828,-0.33053370,-0.00835631,-0.00021993,-0.00693135,-0.00 054303,0.00142076,0.35190891,0.00005607,-0.00619728,-0.00004764,0.0000 0710,-0.00007618,-0.00027895,0.00207697,0.00050725,-0.00000306,0.00000 585,-0.00008319,0.00028000,0.00155463,0.00147308,0.00138203,-0.0001601 6,-0.00012941,-0.00019831,-0.00044979,-0.00036193,-0.00048573,-0.00016 846,0.00006248,0.00014697,-0.02074755,-0.05042083,-0.00008512,-0.01414 143,0.00112784,0.00213202,0.00802067,0.05821028,0.00003582,-0.00018438 ,-0.00023672,-0.00027662,-0.00004405,0.00020575,0.00005410,0.00003717, 0.00064587,0.00026528,0.00005027,0.00019635,0.00118166,0.00000434,0.00 021092,0.00021870,0.00002782,-0.00007443,-0.00014710,-0.00066777,0.000 12293,-0.00019118,0.00004592,-0.00012888,-0.00056063,-0.00022788,-0.05 071238,-0.02638920,0.00063917,0.00230873,0.00017802,0.00004808,0.04742 518,0.00117611,0.00078743,-0.00120047,-0.00035455,0.00062285,0.0002362 9,-0.00001718,-0.00015176,0.00003251,-0.00009229,0.00001249,-0.0001204 0,-0.00010268,-0.00038801,-0.00021216,0.00044390,-0.00017657,-0.000031 86,-0.00013183,-0.00013035,0.00026367,-0.00010485,0.00002992,-0.000240 37,-0.08454990,-0.04769205,0.08350095,0.00429793,0.00622077,-0.0099221 9,-0.00718322,-0.01475839,0.02626667,0.08495542,-0.00205903,0.00075770 ,0.00062196,0.00081577,0.00015338,-0.00024607,-0.00007690,0.00005953,- 0.00025742,0.00024041,0.00000161,-0.00009597,-0.00028580,0.00099503,0. 00232036,0.00016620,-0.00033770,-0.00101949,-0.00009079,-0.00015865,-0 .00016523,0.00015393,0.00021089,-0.00019743,-0.04133633,-0.10525062,0. 09896286,0.00593445,0.00942418,-0.01192853,-0.00053424,0.00114943,-0.0 0061268,0.04387199,0.12108694,0.00024194,-0.00052529,0.00004668,-0.000 25973,0.00011586,0.00045594,-0.00021478,-0.00015022,0.00018658,0.00005 171,0.00014331,-0.00023795,-0.00004254,-0.00109510,0.00091607,0.000146 41,-0.00039068,0.00028415,-0.00003881,0.00004866,-0.00004115,-0.000106 51,0.00001894,0.00011878,0.07985772,0.10934934,-0.24304390,0.00969444, 0.01223924,-0.01752328,-0.00137324,-0.00209456,0.00221997,-0.08645439, -0.11392820,0.25366228,-0.01730281,-0.01874926,0.03114604,-0.00637125, 0.00073463,-0.00084696,0.00078503,-0.00019647,0.00071320,0.00115348,-0 .00008016,0.00077636,0.00537895,0.00667115,-0.00664873,-0.00109882,-0. 00133176,-0.00264848,0.00021427,0.00033415,-0.00188125,0.00014196,0.00 004317,0.00034013,0.00507903,0.00260327,-0.00834849,-0.00001032,-0.000 10774,-0.00001807,0.00015452,0.00171868,-0.00114576,-0.00129420,0.0027 3444,-0.00019393,0.59169461,-0.00804682,0.00011462,0.00132395,0.001242 60,-0.00017572,-0.00044913,0.00188684,0.00049501,-0.00112421,0.0000403 2,-0.00013433,0.00040590,0.00726743,0.01167957,-0.00759349,-0.00122170 ,-0.00244539,-0.00373686,0.00011601,0.00018343,-0.00024216,0.00036170, 0.00019751,-0.00197233,-0.00814891,-0.02562396,0.02860948,-0.00045214, 0.00052700,0.00117545,-0.00105559,0.00101524,0.00035036,0.00189405,-0. 00422997,-0.00089633,-0.02081890,0.53209867,0.01113882,0.00154870,-0.0 0166677,-0.00197220,-0.00041379,0.00065376,-0.00098131,-0.00005975,0.0 0032045,-0.00210465,-0.00077728,0.00095090,0.00680414,0.01063730,-0.03 593429,-0.00186440,-0.00277927,-0.00235072,0.00101406,0.00076577,0.001 64220,0.00061078,0.00084125,0.00125311,-0.00212789,0.01106153,-0.00201 511,0.00019414,-0.00238857,0.00079997,0.00045501,-0.00119801,0.0002045 2,0.00029779,-0.00228193,0.00039400,0.06461667,0.08659551,0.46788349,0 .00137794,0.00084885,0.00125057,-0.00006561,-0.00001804,-0.00020065,-0 .00015378,0.00004575,0.00004071,-0.00029635,-0.00043441,0.00017662,-0. 00111899,-0.00139593,0.00142278,0.00074495,0.00034090,0.00055737,0.000 29787,-0.00005885,0.00021932,-0.00007565,-0.00004606,-0.00006404,-0.00 004738,0.00047127,-0.00030288,0.00044210,0.00008617,-0.00013946,-0.000 12240,-0.00016952,-0.00024646,-0.00014392,0.00019799,0.00013810,-0.082 59350,-0.04913871,-0.07843065,0.08331497,0.00103881,0.00017824,0.00007 959,0.00012389,0.00000871,0.00009377,-0.00013638,-0.00011512,-0.000083 23,-0.00012116,0.00026768,-0.00006082,-0.00146403,-0.00211802,0.002567 53,0.00033604,0.00083356,0.00086842,-0.00004687,-0.00009893,-0.0000929 5,-0.00006534,-0.00005085,0.00010605,0.00002703,0.00152220,0.00177252, -0.00022091,-0.00048420,0.00039947,0.00004001,-0.00010825,-0.00007584, 0.00005573,0.00001063,-0.00011737,-0.04984506,-0.12097220,-0.11619842, 0.05157127,0.13396043,-0.00180287,-0.00090547,0.00056765,0.00003475,0. 00018098,0.00027282,0.00020587,0.00002863,-0.00008525,0.00081784,0.000 33950,0.00033331,0.00278321,0.00386091,-0.00232286,-0.00057142,-0.0009 0142,-0.00098632,-0.00002888,0.00007614,0.00015414,0.00003448,0.000003 67,0.00008736,-0.00027585,-0.00203469,0.00037188,0.00003979,0.00106654 ,0.00030896,-0.00003546,0.00019396,-0.00006098,0.00018214,0.00011720,0 .00031540,-0.07174358,-0.10565358,-0.21448378,0.07664519,0.11466411,0. 23648532,0.00102228,-0.00089206,0.00158131,-0.00029677,0.00010265,-0.0 0000936,0.00005675,0.00004593,-0.00008443,0.00014643,0.00007412,-0.000 03481,0.00040820,0.00032040,-0.00100617,0.00025000,-0.00003268,-0.0000 0283,0.00055092,0.00015378,0.00034750,-0.00009091,0.00001688,0.0001003 3,0.00039774,0.00082604,-0.00089687,-0.00014609,-0.00010417,0.00002429 ,0.00067314,-0.00032427,0.00009777,0.00032194,-0.00001009,0.00002658,- 0.32083614,0.00812279,-0.00683193,-0.00779605,0.00058579,-0.00029929,0 .34286671,-0.00020910,-0.00176192,0.00294293,-0.00101558,0.00040160,0. 00006678,-0.00005605,-0.00003191,0.00007521,0.00027879,0.00008296,0.00 005001,0.00031538,-0.00014331,-0.00093707,-0.00010117,-0.00011254,-0.0 0004323,0.00013055,0.00041968,-0.00010109,0.00016484,-0.00004884,0.000 08541,-0.00199254,0.00089921,0.00020086,-0.00011178,-0.00011106,-0.000 09171,0.00031950,-0.00047918,0.00073401,0.00024008,-0.00005783,-0.0001 4366,0.01521339,-0.04838158,-0.00014840,-0.01614100,0.00204687,0.00021 335,-0.01289983,0.05639081,-0.00014812,0.00265763,-0.00482284,0.001765 16,0.00000765,0.00049139,-0.00011386,-0.00001954,-0.00006467,0.0000899 0,0.00023410,0.00012934,0.00196881,0.00031210,0.00189706,-0.00028329,- 0.00001117,0.00007521,-0.00045598,0.00006649,-0.00071899,-0.00004281,- 0.00011532,-0.00022264,0.00096151,-0.00148556,0.00062034,-0.00029876,0 .00015280,-0.00005001,-0.00030216,0.00056681,0.00013510,-0.00007794,-0 .00020049,-0.00008804,-0.01711937,-0.00029463,-0.04866107,-0.02481159, 0.00178488,0.00184470,0.00661507,-0.00501680,0.05431471,0.00025475,-0. 00278935,0.00126757,-0.00011801,-0.00011543,-0.00003258,-0.00054377,-0 .00086615,0.00090610,-0.00013045,-0.00000580,-0.00007989,0.00034556,0. 00029736,-0.00103451,-0.00007066,0.00001357,0.00009836,-0.00016966,0.0 0022882,0.00004277,0.00024408,0.00019033,0.00007478,-0.00113236,-0.000 39673,0.00171519,-0.00010294,0.00010746,0.00015157,0.00035636,-0.00019 627,0.00019429,0.00089602,-0.00055829,0.00008975,-0.09488115,0.0635509 0,-0.00275327,0.00463705,-0.00858622,0.00308899,-0.00741937,0.03623977 ,-0.00027823,0.25085523,-0.00009460,-0.00069451,0.00067501,0.00053316, -0.00003828,-0.00010918,-0.00027577,-0.00024978,0.00005372,-0.00001819 ,-0.00029963,-0.00016211,-0.00013696,0.00036671,-0.00019218,-0.0001385 5,-0.00023735,-0.00048746,0.00017576,-0.00013787,0.00000810,0.00029447 ,0.00024162,-0.00012088,-0.00220847,-0.00092675,0.00400719,0.00002239, 0.00039652,-0.00008207,0.00005017,0.00024134,-0.00015132,0.00065346,-0 .00087862,-0.00012266,0.06078386,-0.25333024,0.00358516,0.00779451,-0. 02322267,-0.00286699,0.00803338,-0.00586655,-0.00131269,-0.45155221,1. 46305245,-0.00077911,0.00106734,0.00018616,-0.00018178,0.00005006,-0.0 0005021,0.00068475,0.00046467,-0.00013728,0.00017329,-0.00014055,0.000 01300,-0.00031012,0.00312861,-0.00094648,-0.00004104,0.00017263,0.0001 0169,-0.00016737,-0.00011923,-0.00009836,-0.00002087,0.00064198,-0.001 48450,0.00277789,0.00105725,-0.00535826,0.00025219,0.00019952,0.000157 11,-0.00000175,-0.00017536,-0.00014646,-0.00061550,0.00185885,0.000677 77,-0.00123284,-0.00078022,-0.07193500,0.01116777,-0.02454259,0.005886 63,-0.00151419,0.00097833,0.00058901,0.01312973,-0.04584799,0.10524595 ,-0.00116191,0.00031502,0.00053385,0.00033863,-0.00024032,-0.00001000, 0.00033139,-0.00039639,-0.00035308,0.00008517,-0.00003116,-0.00001711, 0.00018447,0.00000398,0.00032724,0.00000628,-0.00001647,-0.00004684,0. 00006776,-0.00014806,0.00001394,-0.00025579,-0.00004057,-0.00024550,0. 00043363,0.00001000,-0.00057701,-0.00002866,-0.00006618,-0.00000098,0. 00001925,0.00000465,-0.00001415,-0.00016570,0.00014415,-0.00002415,0.0 1445318,0.00696567,0.00123901,-0.00071646,0.00156497,-0.00133781,0.001 02222,-0.00327851,0.00005834,-0.15707287,0.37488395,-0.01223038,0.1434 6271,0.00041038,0.00044330,-0.00013796,-0.00019800,0.00013729,-0.00000 572,-0.00054622,-0.00050659,0.00041508,0.00001905,0.00000546,0.0000380 4,-0.00009415,-0.00002290,-0.00081676,0.00000548,0.00033259,0.00017779 ,-0.00001358,-0.00004767,0.00003168,-0.00015015,-0.00014902,0.00082756 ,-0.00015345,0.00019437,0.00018422,0.00003924,0.00006709,0.00003008,-0 .00007646,0.00004494,-0.00005654,-0.00003232,-0.00000935,-0.00001520,0 .00804415,-0.00466817,-0.00030307,0.00068732,0.00133232,0.00200239,-0. 00234142,-0.00165165,0.00027354,0.37313953,-1.14501863,0.02992323,-0.3 8023822,1.14568685,0.00064199,-0.00015885,-0.00015011,-0.00007840,0.00 002209,0.00003629,-0.00019277,0.00027014,-0.00023232,-0.00008968,0.000 20396,-0.00000752,0.00022242,-0.00078761,-0.00104655,-0.00001602,0.000 25460,0.00017754,-0.00001828,0.00016062,0.00006141,-0.00026050,0.00055 801,0.00002972,-0.00048805,-0.00008132,0.00092531,-0.00001378,-0.00000 957,0.00001243,-0.00001422,0.00002243,-0.00001408,0.00007935,-0.000305 47,-0.00008103,0.00061948,0.00146374,0.01580090,-0.00151249,0.00255256 ,-0.00076928,0.00019667,-0.00017702,0.00047780,-0.01122344,0.02706050, -0.02989999,0.01049784,-0.02821752,0.01522076,-0.14150353,-0.00020409, -0.00116272,-0.01926730,0.00105994,-0.00126560,-0.01935516,-0.00192357 ,0.00036979,-0.01913335,0.00056553,0.00213068,-0.09751946,-0.00793150, -0.01348639,0.00212098,0.00581461,0.00778155,-0.00972621,-0.01842920,- 0.03312219,0.00224263,0.00331269,0.00929618,-0.09736245,0.01757619,0.0 0052917,0.00209246,-0.00963893,0.00131019,-0.01039398,0.03767123,0.000 47880,0.00204900,-0.00930785,-0.00153859,-0.09466685,-0.00256552,0.010 69588,0.00231521,0.00514242,-0.00773708,-0.01113100,-0.01709673,0.0324 7333,0.00405219,0.00119963,-0.01109067,-0.00100329,0.00149881,0.001649 89,0.50619012,0.00102661,-0.09199709,0.00037777,-0.01768863,-0.0011163 4,-0.00196490,0.03460621,0.00396597,-0.00022923,-0.01712458,-0.0013976 5,0.00238447,-0.00878192,-0.10405175,-0.01979144,0.00627675,0.00655494 ,0.01145483,-0.00054172,-0.00320312,-0.00196203,-0.01492464,-0.0141934 4,-0.03176826,0.01771451,-0.13900119,-0.00132433,0.00831535,-0.0215353 2,0.00210623,0.00113310,-0.00597563,0.00008332,0.00894068,-0.02292660, -0.00243609,-0.00775153,-0.08634949,0.01151326,0.00535850,0.00700960,- 0.01038523,-0.00167726,-0.00159477,0.00240019,-0.00870128,-0.03339776, 0.03206347,0.00056349,0.00382978,-0.00283127,-0.00674364,0.50537987,-0 .00092070,0.00040262,-0.09166444,0.03012719,-0.00181737,0.00105519,0.0 0006717,-0.00029990,-0.00226784,-0.03002722,0.00182146,0.00171952,-0.0 1406683,-0.01863517,-0.12405330,-0.01301788,-0.01882801,-0.02777361,-0 .00089464,-0.00144233,-0.00554693,-0.00098135,-0.00213514,-0.00552108, 0.00045168,-0.00098344,-0.09127013,0.01228665,-0.02767209,0.00110342,0 .00004691,-0.00020555,-0.00230139,-0.01198411,0.02735768,0.00173773,0. 01361558,0.00281855,-0.11285656,0.01408979,0.01628233,-0.02791969,0.00 169036,0.00131210,-0.00594638,-0.00535719,0.01606585,-0.00280078,0.002 18680,-0.00435082,-0.00054127,0.00268780,0.01030923,0.49484754\\-0.000 00144,0.00000695,-0.00000355,-0.00000155,0.00000260,0.00000037,0.00000 044,0.00000312,-0.00000114,-0.00000032,0.00000296,-0.00000322,0.000000 70,0.00000376,-0.00000331,-0.00000361,-0.00000129,0.00000082,0.0000014 2,-0.00000301,0.00000054,0.00000172,0.00000108,0.00000040,-0.00000239, 0.00000091,0.00000032,-0.00000262,-0.00000227,0.00000111,-0.00000289,- 0.00000517,0.00000191,-0.00000451,-0.00000267,0.00000101,0.00000972,-0 .00000282,-0.00001012,0.00000163,0.00000059,0.00000453,-0.00000248,-0. 00000398,0.00000300,0.00000343,0.00000230,0.00000204,0.00000819,-0.000 00100,-0.00000167,-0.00000546,-0.00000204,0.00000696\\\@ ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 11 minutes 1.7 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 14:10:16 2013.