Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83532/Gau-10661.inp" -scrdir="/home/scan-user-1/run/83532/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10665. 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 19-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5770625.cx1b/rwf -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 -------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=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=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------------- [N(CH3)3(CH2OH)]+ frequency --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.6669 0.01849 0. C -1.97481 -0.73932 0.00004 H -2.02686 -1.36009 -0.89487 H -2.02686 -1.35999 0.89502 H -2.79156 -0.01794 0. C -0.58601 0.88685 -1.23746 H 0.36235 1.4235 -1.23351 H -0.65641 0.25018 -2.11995 H -1.41766 1.59072 -1.2162 C -0.58599 0.88697 1.23739 H -0.65638 0.25037 2.11993 H 0.36236 1.42361 1.23337 H -1.41764 1.59082 1.21607 C 0.46838 -1.00181 0.00003 H 0.35392 -1.62851 0.88883 H 0.35392 -1.62856 -0.88872 C 1.7768 -0.35428 0.00001 N 2.80555 0.18086 -0.00001 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 7 0 -0.666898 0.018489 -0.000001 2 6 0 -1.974813 -0.739319 0.000042 3 1 0 -2.026859 -1.360091 -0.894867 4 1 0 -2.026860 -1.359989 0.895023 5 1 0 -2.791555 -0.017938 0.000000 6 6 0 -0.586006 0.886854 -1.237462 7 1 0 0.362348 1.423498 -1.233514 8 1 0 -0.656408 0.250177 -2.119949 9 1 0 -1.417656 1.590718 -1.216202 10 6 0 -0.585990 0.886966 1.237385 11 1 0 -0.656378 0.250365 2.119928 12 1 0 0.362362 1.423610 1.233373 13 1 0 -1.417644 1.590823 1.216071 14 6 0 0.468379 -1.001810 0.000034 15 1 0 0.353919 -1.628509 0.888827 16 1 0 0.353919 -1.628564 -0.888721 17 6 0 1.776804 -0.354281 0.000013 18 7 0 2.805550 0.180860 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.511593 0.000000 3 H 2.133251 1.090380 0.000000 4 H 2.133252 1.090381 1.789890 0.000000 5 H 2.124969 1.089705 1.785195 1.785196 0.000000 6 C 1.513906 2.470757 2.691132 3.416410 2.685965 7 H 2.134233 3.414932 3.683933 4.241083 3.680543 8 H 2.132597 2.685453 2.443752 3.682503 3.020749 9 H 2.124779 2.686772 3.030125 3.679004 2.440188 10 C 1.513910 2.470759 3.416411 2.691120 2.685980 11 H 2.132598 2.685454 3.682496 2.443738 3.020772 12 H 2.134233 3.414931 4.241082 3.683923 3.680552 13 H 2.124779 2.686769 3.679007 3.030100 2.440199 14 C 1.526389 2.457252 2.674963 2.674979 3.405169 15 H 2.131827 2.646430 2.986924 2.395882 3.643893 16 H 2.131824 2.646441 2.395875 2.986969 3.643892 17 C 2.471970 3.771324 4.034887 4.034892 4.580724 18 N 3.476242 4.868121 5.150484 5.150483 5.600634 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 H 1.090457 1.788942 0.000000 9 H 1.089733 1.787925 1.786983 0.000000 10 C 2.474847 2.700473 3.417916 2.684590 0.000000 11 H 3.417914 3.695892 4.239877 3.675031 1.090457 12 H 2.700469 2.466887 3.695890 3.032624 1.089667 13 H 2.684589 3.032629 3.675029 2.432273 1.089733 14 C 2.492022 2.723050 2.706833 3.428930 2.492029 15 H 3.425145 3.717412 3.688218 4.234743 2.707866 16 H 2.707842 3.071488 2.462996 3.689105 3.425149 17 C 2.941876 2.585106 3.283311 3.932782 2.941867 18 N 3.678638 3.005816 4.060064 4.615442 3.678622 11 12 13 14 15 11 H 0.000000 12 H 1.788942 0.000000 13 H 1.786984 1.787926 0.000000 14 C 2.706838 2.723055 3.428932 0.000000 15 H 2.463022 3.071517 3.689122 1.093529 0.000000 16 H 3.688230 3.717408 4.234742 1.093530 1.777548 17 C 3.283293 2.585096 3.932776 1.459887 2.106715 18 N 4.060036 3.005797 4.615431 2.619366 3.174009 16 17 18 16 H 0.000000 17 C 2.106715 0.000000 18 N 3.174008 1.159610 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.666898 -0.018489 0.000001 2 6 0 -1.974813 0.739319 -0.000042 3 1 0 -2.026859 1.360091 0.894867 4 1 0 -2.026860 1.359989 -0.895023 5 1 0 -2.791555 0.017938 0.000000 6 6 0 -0.586006 -0.886854 1.237462 7 1 0 0.362348 -1.423498 1.233514 8 1 0 -0.656408 -0.250177 2.119949 9 1 0 -1.417656 -1.590718 1.216202 10 6 0 -0.585990 -0.886966 -1.237385 11 1 0 -0.656378 -0.250365 -2.119928 12 1 0 0.362362 -1.423610 -1.233373 13 1 0 -1.417644 -1.590823 -1.216071 14 6 0 0.468379 1.001810 -0.000034 15 1 0 0.353919 1.628509 -0.888827 16 1 0 0.353919 1.628564 0.888721 17 6 0 1.776804 0.354281 -0.000013 18 7 0 2.805550 -0.180860 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765823 1.7564348 1.7396883 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9058968136 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 on. 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. 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) = -306.393763832 A.U. after 15 cycles NFock= 15 Conv=0.53D-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= 5.27D+01 3.81D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.30D-15 1.75D-09 XBig12= 2.25D+01 1.70D+00. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 3.05D-01 7.32D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 4.93D-04 2.86D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 6.13D-07 1.45D-04. 21 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 6.05D-10 5.11D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 4.81D-13 1.63D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 1.75D-09 XBig12= 2.66D-16 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 295 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93738 -0.83533 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66918 -0.65224 -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 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03692 -0.03557 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00411 0.01292 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17189 0.27895 Alpha virt. eigenvalues -- 0.27957 0.28843 0.29388 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39366 0.41894 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52643 0.54753 0.57855 0.58818 Alpha virt. eigenvalues -- 0.60940 0.61921 0.63651 0.64205 0.66896 Alpha virt. eigenvalues -- 0.68196 0.68247 0.69544 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74515 0.77622 0.77825 0.80149 Alpha virt. eigenvalues -- 0.81860 0.82387 0.99769 1.02748 1.09795 Alpha virt. eigenvalues -- 1.24654 1.25279 1.26100 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30689 1.34489 1.37104 1.45171 1.52360 Alpha virt. eigenvalues -- 1.55027 1.60004 1.60936 1.61381 1.63369 Alpha virt. eigenvalues -- 1.65754 1.66703 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81553 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86019 1.86804 1.89076 1.89091 1.90518 Alpha virt. eigenvalues -- 1.90879 1.92028 1.94658 1.97168 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16830 2.20413 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40794 2.43288 2.43652 Alpha virt. eigenvalues -- 2.45536 2.46556 2.47905 2.49434 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67452 2.71158 Alpha virt. eigenvalues -- 2.71236 2.73172 2.76835 2.80024 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03352 3.15005 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 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853249 0.234965 -0.028731 -0.028731 -0.028042 0.229814 2 C 0.234965 4.926307 0.389359 0.389359 0.391931 -0.043510 3 H -0.028731 0.389359 0.495960 -0.023096 -0.022245 -0.002932 4 H -0.028731 0.389359 -0.023096 0.495960 -0.022245 0.003738 5 H -0.028042 0.391931 -0.022245 -0.022245 0.488266 -0.003011 6 C 0.229814 -0.043510 -0.002932 0.003738 -0.003011 4.953242 7 H -0.027985 0.003515 0.000025 -0.000174 -0.000007 0.387882 8 H -0.029743 -0.002727 0.003107 0.000011 -0.000379 0.388589 9 H -0.028147 -0.002941 -0.000404 0.000032 0.002966 0.389953 10 C 0.229814 -0.043510 0.003738 -0.002932 -0.003011 -0.044244 11 H -0.029743 -0.002727 0.000011 0.003107 -0.000379 0.003663 12 H -0.027985 0.003515 -0.000174 0.000025 -0.000007 -0.002683 13 H -0.028147 -0.002941 0.000032 -0.000404 0.002966 -0.003286 14 C 0.221243 -0.045880 -0.003098 -0.003098 0.003615 -0.042348 15 H -0.031022 -0.002246 -0.000471 0.003455 -0.000018 0.003578 16 H -0.031022 -0.002246 0.003455 -0.000470 -0.000018 -0.002918 17 C -0.037547 0.004182 0.000126 0.000126 -0.000216 -0.005726 18 N -0.001096 -0.000043 0.000001 0.000001 0.000000 -0.001584 7 8 9 10 11 12 1 N -0.027985 -0.029743 -0.028147 0.229814 -0.029743 -0.027985 2 C 0.003515 -0.002727 -0.002941 -0.043510 -0.002727 0.003515 3 H 0.000025 0.003107 -0.000404 0.003738 0.000011 -0.000174 4 H -0.000174 0.000011 0.000032 -0.002932 0.003107 0.000025 5 H -0.000007 -0.000379 0.002966 -0.003011 -0.000379 -0.000007 6 C 0.387882 0.388589 0.389953 -0.044244 0.003663 -0.002683 7 H 0.469174 -0.021642 -0.020525 -0.002683 0.000029 0.002661 8 H -0.021642 0.497750 -0.022774 0.003663 -0.000188 0.000029 9 H -0.020525 -0.022774 0.490776 -0.003286 0.000030 -0.000364 10 C -0.002683 0.003663 -0.003286 4.953241 0.388589 0.387882 11 H 0.000029 -0.000188 0.000030 0.388589 0.497749 -0.021642 12 H 0.002661 0.000029 -0.000364 0.387882 -0.021642 0.469173 13 H -0.000364 0.000030 0.003275 0.389953 -0.022774 -0.020524 14 C -0.006126 -0.001305 0.003877 -0.042348 -0.001305 -0.006126 15 H 0.000103 0.000016 -0.000144 -0.002918 0.003119 -0.000257 16 H -0.000257 0.003119 -0.000047 0.003578 0.000016 0.000103 17 C 0.009685 -0.001204 0.000176 -0.005725 -0.001204 0.009685 18 N 0.002227 -0.000019 0.000025 -0.001584 -0.000019 0.002227 13 14 15 16 17 18 1 N -0.028147 0.221243 -0.031022 -0.031022 -0.037547 -0.001096 2 C -0.002941 -0.045880 -0.002246 -0.002246 0.004182 -0.000043 3 H 0.000032 -0.003098 -0.000471 0.003455 0.000126 0.000001 4 H -0.000404 -0.003098 0.003455 -0.000470 0.000126 0.000001 5 H 0.002966 0.003615 -0.000018 -0.000018 -0.000216 0.000000 6 C -0.003286 -0.042348 0.003578 -0.002918 -0.005726 -0.001584 7 H -0.000364 -0.006126 0.000103 -0.000257 0.009685 0.002227 8 H 0.000030 -0.001305 0.000016 0.003119 -0.001204 -0.000019 9 H 0.003275 0.003877 -0.000144 -0.000047 0.000176 0.000025 10 C 0.389953 -0.042348 -0.002918 0.003578 -0.005725 -0.001584 11 H -0.022774 -0.001305 0.003119 0.000016 -0.001204 -0.000019 12 H -0.020524 -0.006126 -0.000257 0.000103 0.009685 0.002227 13 H 0.490777 0.003877 -0.000047 -0.000144 0.000176 0.000025 14 C 0.003877 5.056410 0.386243 0.386243 0.258835 -0.080165 15 H -0.000047 0.386243 0.471655 -0.020931 -0.029257 -0.000374 16 H -0.000144 0.386243 -0.020931 0.471656 -0.029257 -0.000374 17 C 0.000176 0.258835 -0.029257 -0.029257 4.680690 0.792322 18 N 0.000025 -0.080165 -0.000374 -0.000374 0.792322 6.682904 Mulliken charges: 1 1 N -0.411144 2 C -0.194361 3 H 0.185335 4 H 0.185336 5 H 0.189832 6 C -0.208219 7 H 0.204460 8 H 0.183667 9 H 0.187521 10 C -0.208218 11 H 0.183668 12 H 0.204461 13 H 0.187520 14 C -0.088545 15 H 0.219515 16 H 0.219515 17 C 0.354132 18 N -0.394474 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411144 2 C 0.366142 6 C 0.367429 10 C 0.367431 14 C 0.350484 17 C 0.354132 18 N -0.394474 APT charges: 1 1 N -0.362117 2 C 0.196354 3 H 0.054112 4 H 0.054112 5 H 0.057176 6 C 0.163488 7 H 0.072382 8 H 0.053179 9 H 0.059283 10 C 0.163489 11 H 0.053179 12 H 0.072382 13 H 0.059283 14 C 0.364633 15 H 0.057253 16 H 0.057253 17 C -0.058236 18 N -0.117205 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.362117 2 C 0.361755 6 C 0.348331 10 C 0.348333 14 C 0.479139 17 C -0.058236 18 N -0.117205 Electronic spatial extent (au): = 802.2017 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6749 Y= 1.0109 Z= 0.0000 Tot= 5.7642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9024 YY= -33.6705 ZZ= -34.6167 XY= 1.8541 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5058 YY= 2.7260 ZZ= 1.7798 XY= 1.8541 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.0476 YYY= 1.2374 ZZZ= 0.0001 XYY= -5.5354 XXY= 5.1575 XXZ= -0.0002 XZZ= -5.7464 YZZ= -0.9983 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2151 YYYY= -189.5971 ZZZZ= -178.0656 XXXY= 9.8146 XXXZ= -0.0002 YYYX= 3.1016 YYYZ= 0.0008 ZZZX= 0.0000 ZZZY= -0.0006 XXYY= -126.8888 XXZZ= -134.7300 YYZZ= -55.9446 XXYZ= -0.0005 YYXZ= -0.0001 ZZXY= 0.0607 N-N= 3.159058968136D+02 E-N=-1.330070765794D+03 KE= 3.033943388232D+02 Exact polarizability: 70.476 -4.180 54.501 0.000 0.000 52.335 Approx polarizability: 102.547 -12.616 79.841 0.000 0.000 72.360 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 --- -2.6436 0.0008 0.0013 0.0016 7.1485 9.6718 Low frequencies --- 91.7746 154.0290 210.9297 Diagonal vibrational polarizability: 6.5997035 7.1875992 21.2237060 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 -- 91.7694 154.0289 210.9293 Red. masses -- 3.0514 5.3775 1.0735 Frc consts -- 0.0151 0.0752 0.0281 IR Inten -- 6.1556 8.5325 0.3910 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.05 0.06 0.06 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.12 -0.05 -0.13 0.00 0.00 0.00 0.03 3 1 0.06 -0.09 0.19 -0.15 -0.14 0.00 0.17 0.26 -0.15 4 1 -0.06 0.09 0.19 -0.15 -0.14 0.00 -0.17 -0.26 -0.15 5 1 0.00 0.00 0.10 0.06 -0.26 0.00 0.00 0.00 0.40 6 6 0.15 -0.01 -0.07 0.19 0.08 0.01 0.02 -0.01 -0.01 7 1 0.10 -0.10 -0.24 0.26 0.21 0.01 0.16 0.23 0.12 8 1 0.37 -0.01 -0.05 0.10 0.08 0.00 -0.28 -0.05 -0.01 9 1 0.08 0.07 0.08 0.29 -0.04 0.01 0.21 -0.22 -0.17 10 6 -0.15 0.01 -0.07 0.19 0.08 -0.01 -0.02 0.01 -0.01 11 1 -0.37 0.01 -0.05 0.10 0.08 0.00 0.28 0.05 -0.01 12 1 -0.10 0.10 -0.24 0.26 0.21 -0.01 -0.16 -0.23 0.12 13 1 -0.08 -0.07 0.08 0.29 -0.04 -0.01 -0.21 0.22 -0.17 14 6 0.00 0.00 -0.19 -0.04 0.17 0.00 0.00 0.00 -0.02 15 1 0.04 -0.16 -0.31 -0.07 0.16 0.00 -0.02 0.01 0.00 16 1 -0.04 0.16 -0.31 -0.07 0.16 0.00 0.02 -0.01 0.00 17 6 0.00 0.00 0.02 -0.08 0.10 0.00 0.00 0.00 -0.03 18 7 0.00 0.00 0.26 -0.30 -0.33 0.00 0.00 0.00 0.04 4 5 6 A A A Frequencies -- 283.9977 285.2932 327.7528 Red. masses -- 1.0428 1.0464 2.9798 Frc consts -- 0.0496 0.0502 0.1886 IR Inten -- 0.0880 0.0614 0.7252 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 0.01 -0.01 0.00 0.03 -0.04 0.00 2 6 0.00 0.00 -0.02 0.01 -0.01 0.00 0.16 0.17 0.00 3 1 0.18 0.35 -0.25 0.01 -0.01 0.00 0.30 0.18 0.00 4 1 -0.18 -0.35 -0.25 0.01 -0.01 0.00 0.30 0.18 0.00 5 1 0.00 0.00 0.43 0.00 0.00 0.00 0.00 0.35 0.00 6 6 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.00 -0.16 -0.08 7 1 -0.11 -0.20 -0.14 -0.15 -0.31 -0.22 0.02 -0.12 -0.10 8 1 0.24 0.01 0.00 0.43 0.02 0.00 -0.09 -0.29 0.01 9 1 -0.15 0.16 0.11 -0.21 0.25 0.20 0.03 -0.19 -0.24 10 6 0.01 0.01 -0.01 0.02 -0.01 0.01 0.00 -0.16 0.08 11 1 -0.24 -0.01 0.00 0.43 0.02 0.00 -0.09 -0.29 -0.01 12 1 0.11 0.20 -0.14 -0.15 -0.31 0.22 0.02 -0.12 0.10 13 1 0.15 -0.16 0.11 -0.21 0.25 -0.20 0.03 -0.19 0.24 14 6 0.00 0.00 0.04 -0.02 0.01 0.00 -0.05 0.06 0.00 15 1 0.01 0.04 0.06 -0.03 0.01 0.00 -0.13 0.04 0.00 16 1 -0.01 -0.04 0.06 -0.03 0.01 0.00 -0.13 0.04 0.00 17 6 0.00 0.00 0.03 -0.01 0.03 0.00 -0.02 0.18 0.00 18 7 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.13 -0.01 0.00 7 8 9 A A A Frequencies -- 352.1267 378.2225 416.7179 Red. masses -- 2.8548 2.6800 3.5579 Frc consts -- 0.2086 0.2259 0.3640 IR Inten -- 0.0357 0.0473 0.3634 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.03 0.00 0.00 0.01 -0.08 -0.02 0.00 2 6 0.00 0.00 0.16 0.00 0.00 -0.08 0.01 0.16 0.00 3 1 0.13 -0.02 0.18 -0.10 -0.01 -0.07 0.15 0.18 0.00 4 1 -0.13 0.02 0.18 0.10 0.01 -0.07 0.15 0.18 0.00 5 1 0.00 0.00 0.26 0.00 0.00 -0.18 -0.13 0.33 0.00 6 6 -0.19 -0.04 0.02 0.05 0.00 0.02 0.16 0.01 0.01 7 1 -0.28 -0.19 0.10 0.04 -0.01 -0.05 0.24 0.16 -0.13 8 1 -0.20 -0.06 0.03 0.13 0.01 0.02 0.22 0.03 0.00 9 1 -0.31 0.09 -0.10 0.04 0.02 0.09 0.27 -0.11 0.16 10 6 0.19 0.04 0.02 -0.05 0.00 0.02 0.16 0.01 -0.01 11 1 0.20 0.06 0.03 -0.13 -0.01 0.02 0.22 0.03 0.00 12 1 0.28 0.19 0.10 -0.04 0.01 -0.05 0.24 0.16 0.13 13 1 0.31 -0.09 -0.10 -0.04 -0.02 0.09 0.27 -0.11 -0.16 14 6 0.00 0.00 -0.13 0.00 0.00 0.10 -0.12 -0.11 0.00 15 1 -0.12 -0.09 -0.18 -0.22 0.38 0.41 -0.03 -0.10 0.00 16 1 0.12 0.09 -0.18 0.22 -0.38 0.41 -0.03 -0.10 0.00 17 6 0.00 0.00 -0.20 0.00 0.00 -0.31 -0.21 -0.24 0.00 18 7 0.00 0.00 0.07 0.00 0.00 0.16 -0.04 0.11 0.00 10 11 12 A A A Frequencies -- 435.4711 442.9588 570.7266 Red. masses -- 2.6562 2.2902 4.0957 Frc consts -- 0.2968 0.2648 0.7860 IR Inten -- 0.9268 0.0323 1.7434 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 -0.15 0.00 0.00 0.00 0.15 0.19 0.09 0.00 2 6 0.17 -0.02 0.00 0.00 0.00 -0.14 0.22 -0.15 0.00 3 1 0.26 0.00 -0.01 -0.20 0.14 -0.26 0.10 -0.16 0.00 4 1 0.26 0.00 0.01 0.20 -0.14 -0.26 0.10 -0.16 0.00 5 1 0.06 0.11 0.00 0.00 0.00 -0.24 0.32 -0.26 0.00 6 6 -0.03 0.05 0.18 0.03 -0.15 0.09 -0.05 0.03 -0.07 7 1 -0.04 0.03 0.38 0.04 -0.14 -0.04 -0.14 -0.13 0.09 8 1 -0.08 0.29 0.01 0.05 -0.28 0.18 -0.17 -0.05 -0.02 9 1 -0.06 0.08 0.30 0.03 -0.16 -0.01 -0.15 0.16 -0.31 10 6 -0.03 0.05 -0.18 -0.03 0.15 0.09 -0.05 0.03 0.07 11 1 -0.08 0.29 -0.01 -0.05 0.28 0.18 -0.17 -0.05 0.02 12 1 -0.04 0.03 -0.38 -0.04 0.14 -0.04 -0.14 -0.13 -0.09 13 1 -0.06 0.08 -0.30 -0.03 0.16 -0.01 -0.15 0.16 0.31 14 6 -0.06 -0.06 0.00 0.00 0.00 -0.08 0.02 0.11 0.00 15 1 -0.14 -0.07 0.01 -0.05 -0.25 -0.25 0.11 0.11 -0.02 16 1 -0.14 -0.07 -0.01 0.05 0.25 -0.25 0.11 0.11 0.02 17 6 -0.02 0.08 0.00 0.00 0.00 -0.03 -0.24 -0.22 0.00 18 7 -0.07 0.01 0.00 0.00 0.00 0.00 -0.09 0.12 0.00 13 14 15 A A A Frequencies -- 745.7365 895.3739 911.6758 Red. masses -- 4.2057 3.2326 2.6634 Frc consts -- 1.3780 1.5269 1.3043 IR Inten -- 0.2548 28.0441 19.5089 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.05 0.00 0.23 0.11 0.00 0.00 0.00 0.21 2 6 -0.13 0.08 0.00 -0.14 0.13 0.00 0.00 0.00 0.05 3 1 -0.13 0.09 0.00 -0.32 0.07 0.03 -0.23 0.15 -0.07 4 1 -0.13 0.09 0.00 -0.32 0.07 -0.03 0.23 -0.15 -0.07 5 1 -0.13 0.08 0.00 0.17 -0.22 0.00 0.00 0.00 -0.08 6 6 0.01 -0.16 0.23 0.05 -0.01 0.05 -0.01 0.13 -0.14 7 1 0.00 -0.19 0.23 -0.05 -0.20 0.21 -0.02 0.11 -0.21 8 1 -0.02 -0.18 0.25 -0.09 -0.10 0.10 0.03 -0.07 0.01 9 1 -0.03 -0.11 0.12 -0.08 0.16 -0.27 0.03 0.07 -0.16 10 6 0.01 -0.16 -0.23 0.05 -0.01 -0.05 0.01 -0.13 -0.14 11 1 -0.02 -0.18 -0.25 -0.09 -0.10 -0.10 -0.03 0.07 0.01 12 1 0.00 -0.19 -0.23 -0.05 -0.20 -0.21 0.02 -0.11 -0.21 13 1 -0.03 -0.11 -0.12 -0.08 0.16 0.27 -0.03 -0.07 -0.16 14 6 0.14 0.27 0.00 -0.06 -0.25 0.00 0.00 0.00 0.14 15 1 0.22 0.25 -0.03 0.00 -0.19 0.04 -0.09 -0.46 -0.17 16 1 0.22 0.25 0.03 0.00 -0.19 -0.04 0.09 0.46 -0.17 17 6 -0.06 -0.10 0.00 -0.02 0.07 0.00 0.00 0.00 -0.07 18 7 0.00 0.03 0.00 -0.07 0.02 0.00 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 963.1959 990.3316 1008.2291 Red. masses -- 2.8952 2.9497 1.5834 Frc consts -- 1.5825 1.7045 0.9483 IR Inten -- 14.4384 20.3154 2.1673 Atom AN X Y Z X Y Z X Y Z 1 7 -0.10 0.22 0.00 -0.10 0.04 0.00 0.00 0.00 -0.09 2 6 0.18 -0.04 0.00 0.06 -0.02 0.00 0.00 0.00 -0.04 3 1 -0.11 -0.07 0.00 -0.09 -0.05 0.01 0.19 -0.13 0.06 4 1 -0.11 -0.07 0.00 -0.09 -0.05 -0.01 -0.19 0.13 0.06 5 1 0.38 -0.26 0.00 0.18 -0.15 0.00 0.00 0.00 0.11 6 6 -0.03 -0.02 0.12 -0.04 -0.01 0.02 -0.02 -0.06 0.02 7 1 0.03 0.10 -0.28 0.05 0.15 -0.21 0.06 0.09 0.05 8 1 0.09 -0.26 0.30 0.10 -0.05 0.06 0.06 0.18 -0.15 9 1 0.06 -0.12 -0.02 0.09 -0.16 0.16 0.03 -0.12 0.28 10 6 -0.03 -0.02 -0.12 -0.04 -0.01 -0.02 0.02 0.06 0.02 11 1 0.09 -0.26 -0.30 0.10 -0.05 -0.06 -0.06 -0.18 -0.15 12 1 0.03 0.10 0.28 0.05 0.15 0.21 -0.06 -0.09 0.05 13 1 0.06 -0.12 0.02 0.09 -0.16 -0.16 -0.03 0.12 0.28 14 6 -0.17 -0.04 0.00 0.28 -0.16 0.00 0.00 0.00 0.16 15 1 -0.16 0.01 0.03 0.46 -0.12 0.00 0.12 -0.45 -0.17 16 1 -0.16 0.01 -0.03 0.46 -0.12 0.00 -0.12 0.45 -0.17 17 6 0.06 0.00 0.00 -0.07 0.10 0.00 0.00 0.00 -0.08 18 7 0.07 -0.04 0.00 -0.16 0.08 0.00 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 1077.7297 1139.6130 1139.7451 Red. masses -- 1.1928 1.3165 1.3266 Frc consts -- 0.8163 1.0074 1.0154 IR Inten -- 0.0080 0.1503 1.0242 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.05 0.03 -0.04 0.00 2 6 0.00 0.00 0.08 0.00 0.00 0.02 0.04 0.11 0.00 3 1 -0.30 0.23 -0.10 -0.07 0.05 -0.02 -0.36 -0.03 0.08 4 1 0.30 -0.23 -0.10 0.07 -0.05 -0.02 -0.36 -0.03 -0.08 5 1 0.00 0.00 -0.18 0.00 0.00 -0.04 0.45 -0.35 0.00 6 6 0.04 -0.05 -0.04 -0.08 -0.03 -0.03 -0.03 -0.04 -0.04 7 1 0.00 -0.12 0.36 0.08 0.26 -0.16 0.05 0.11 0.04 8 1 -0.11 0.26 -0.27 0.16 0.14 -0.13 0.07 0.18 -0.19 9 1 -0.10 0.11 0.09 0.09 -0.25 0.38 0.03 -0.12 0.27 10 6 -0.04 0.05 -0.04 0.08 0.03 -0.03 -0.03 -0.04 0.04 11 1 0.11 -0.26 -0.27 -0.17 -0.14 -0.13 0.07 0.17 0.19 12 1 0.00 0.12 0.36 -0.08 -0.26 -0.16 0.05 0.11 -0.04 13 1 0.10 -0.11 0.09 -0.09 0.25 0.39 0.03 -0.12 -0.27 14 6 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 15 1 0.00 -0.01 0.00 -0.28 0.11 0.05 -0.13 0.01 -0.01 16 1 0.00 0.01 0.00 0.28 -0.11 0.05 -0.13 0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.02 0.00 18 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1221.9526 1259.4150 1295.7289 Red. masses -- 1.2963 1.8140 1.9422 Frc consts -- 1.1404 1.6952 1.9212 IR Inten -- 0.0166 1.1205 0.3123 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.08 -0.11 0.14 0.00 0.17 0.12 0.00 2 6 0.00 0.00 0.10 0.04 -0.04 0.00 -0.07 -0.07 0.00 3 1 -0.28 0.24 -0.08 0.02 0.01 -0.03 0.26 0.08 -0.09 4 1 0.28 -0.24 -0.08 0.02 0.01 0.03 0.26 0.08 0.09 5 1 0.00 0.00 -0.19 -0.02 0.04 0.00 -0.28 0.17 0.00 6 6 -0.05 0.01 0.04 0.06 -0.09 -0.03 -0.09 -0.05 -0.01 7 1 0.01 0.11 -0.20 0.06 -0.09 0.35 0.10 0.28 -0.08 8 1 0.09 -0.08 0.11 -0.16 0.27 -0.32 0.24 0.13 -0.12 9 1 0.06 -0.12 0.02 -0.17 0.17 0.13 0.05 -0.23 0.29 10 6 0.05 -0.01 0.04 0.06 -0.09 0.03 -0.09 -0.05 0.01 11 1 -0.09 0.08 0.11 -0.16 0.27 0.32 0.24 0.13 0.12 12 1 -0.01 -0.11 -0.20 0.06 -0.09 -0.35 0.10 0.28 0.08 13 1 -0.06 0.12 0.02 -0.17 0.17 -0.13 0.05 -0.23 -0.29 14 6 0.00 0.00 0.01 -0.05 -0.04 0.00 -0.04 -0.03 0.00 15 1 0.48 0.06 -0.02 0.23 0.06 0.02 0.03 0.04 0.04 16 1 -0.48 -0.06 -0.02 0.23 0.06 -0.02 0.03 0.04 -0.04 17 6 0.00 0.00 -0.04 0.01 0.02 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1332.9488 1394.9857 1453.8509 Red. masses -- 1.4947 1.3785 1.1411 Frc consts -- 1.5647 1.5805 1.4211 IR Inten -- 3.3823 7.8161 8.3817 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.16 -0.02 0.08 0.00 0.00 0.00 -0.04 2 6 0.00 0.00 -0.07 0.02 -0.04 0.00 0.00 0.00 0.01 3 1 0.10 -0.17 0.06 -0.06 0.08 -0.08 0.00 0.02 -0.01 4 1 -0.10 0.17 0.06 -0.06 0.08 0.08 0.00 -0.02 -0.01 5 1 0.00 0.00 0.23 -0.15 0.14 0.00 0.00 0.00 -0.04 6 6 -0.01 -0.01 -0.06 0.01 -0.01 -0.01 0.00 0.05 -0.05 7 1 0.03 0.05 0.14 0.02 -0.01 0.08 -0.13 -0.20 0.33 8 1 0.01 0.04 -0.09 -0.04 -0.01 -0.01 0.02 -0.33 0.23 9 1 -0.03 0.01 0.16 -0.03 0.04 0.07 0.15 -0.16 0.33 10 6 0.01 0.01 -0.06 0.01 -0.01 0.01 0.00 -0.05 -0.05 11 1 -0.01 -0.04 -0.09 -0.04 -0.01 0.01 -0.02 0.33 0.23 12 1 -0.03 -0.05 0.14 0.02 -0.01 -0.08 0.13 0.20 0.33 13 1 0.03 -0.01 0.16 -0.03 0.04 -0.07 -0.15 0.16 0.33 14 6 0.00 0.00 -0.04 0.15 -0.01 0.00 0.00 0.00 0.00 15 1 0.56 0.20 0.02 -0.63 -0.18 -0.01 -0.03 -0.02 0.00 16 1 -0.56 -0.20 0.02 -0.63 -0.18 0.01 0.03 0.02 0.00 17 6 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1454.6929 1475.4715 1484.5821 Red. masses -- 1.1439 1.0918 1.0426 Frc consts -- 1.4262 1.4005 1.3539 IR Inten -- 8.3494 2.7476 0.2262 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 2 6 -0.07 0.04 0.00 -0.01 0.03 0.00 0.00 0.00 -0.03 3 1 0.42 -0.12 0.12 0.07 -0.21 0.16 -0.24 -0.10 0.03 4 1 0.42 -0.12 -0.12 0.07 -0.21 -0.16 0.24 0.10 0.03 5 1 0.28 -0.35 0.00 -0.01 0.02 0.00 0.00 0.00 0.38 6 6 0.00 0.02 -0.04 -0.01 0.00 0.01 -0.02 0.02 0.02 7 1 -0.06 -0.11 0.23 0.00 0.01 0.03 -0.12 -0.18 0.13 8 1 -0.02 -0.20 0.13 0.11 0.08 -0.05 0.28 0.18 -0.09 9 1 0.06 -0.06 0.23 0.01 -0.02 -0.15 0.21 -0.25 -0.26 10 6 0.00 0.02 0.04 -0.01 0.00 -0.01 0.02 -0.02 0.02 11 1 -0.02 -0.20 -0.13 0.11 0.08 0.05 -0.28 -0.18 -0.09 12 1 -0.06 -0.11 -0.23 0.00 0.01 -0.03 0.12 0.18 0.13 13 1 0.06 -0.06 -0.23 0.01 -0.02 0.15 -0.21 0.25 -0.26 14 6 0.01 0.00 0.00 0.04 -0.07 0.00 0.00 0.00 0.00 15 1 -0.05 -0.05 -0.03 -0.15 0.46 0.38 -0.01 0.00 0.00 16 1 -0.05 -0.05 0.03 -0.15 0.46 -0.38 0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 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 31 32 33 A A A Frequencies -- 1495.1931 1495.8967 1502.5385 Red. masses -- 1.0604 1.0398 1.1345 Frc consts -- 1.3967 1.3708 1.5090 IR Inten -- 3.4112 0.3095 2.5587 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.05 0.04 0.00 3 1 0.17 0.35 -0.24 0.13 0.05 -0.02 0.23 -0.20 0.17 4 1 0.17 0.35 0.24 -0.13 -0.05 -0.02 0.23 -0.20 -0.17 5 1 0.26 -0.33 0.00 0.00 0.00 -0.20 0.11 -0.15 0.00 6 6 0.01 0.00 0.03 -0.03 -0.02 -0.01 0.00 -0.04 0.04 7 1 -0.06 -0.12 -0.26 0.15 0.27 0.34 0.17 0.26 -0.22 8 1 -0.19 0.17 -0.12 0.41 -0.09 0.08 -0.03 0.14 -0.09 9 1 0.04 -0.04 -0.03 -0.11 0.11 -0.21 -0.21 0.22 -0.19 10 6 0.01 0.00 -0.03 0.03 0.02 -0.01 0.00 -0.04 -0.04 11 1 -0.19 0.17 0.12 -0.41 0.09 0.08 -0.03 0.14 0.09 12 1 -0.06 -0.12 0.26 -0.15 -0.27 0.33 0.17 0.26 0.22 13 1 0.04 -0.04 0.03 0.11 -0.11 -0.21 -0.21 0.22 0.19 14 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.03 0.00 15 1 -0.05 0.12 0.09 -0.02 -0.01 0.00 -0.06 -0.18 -0.13 16 1 -0.05 0.12 -0.09 0.02 0.01 0.00 -0.06 -0.18 0.13 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 -- 1519.0018 1520.3410 1532.5357 Red. masses -- 1.0526 1.0568 1.0569 Frc consts -- 1.4310 1.4393 1.4625 IR Inten -- 34.4788 46.6841 60.7331 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 -0.03 0.03 0.00 -0.03 -0.04 0.00 2 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.01 -0.02 0.00 3 1 -0.39 -0.12 0.04 0.06 -0.02 0.02 0.01 0.28 -0.20 4 1 0.39 0.12 0.04 0.06 -0.02 -0.02 0.01 0.28 0.20 5 1 0.00 0.00 0.55 0.04 -0.05 0.00 0.15 -0.18 0.00 6 6 0.00 -0.02 -0.01 -0.02 0.00 0.02 -0.01 -0.01 -0.02 7 1 0.12 0.20 0.02 -0.11 -0.18 0.15 0.14 0.25 0.27 8 1 -0.04 -0.17 0.11 0.31 0.24 -0.13 0.30 -0.13 0.11 9 1 -0.17 0.19 0.10 0.20 -0.24 -0.33 -0.14 0.15 -0.16 10 6 0.00 0.02 -0.01 -0.02 0.00 -0.02 -0.01 -0.01 0.02 11 1 0.04 0.17 0.11 0.31 0.24 0.13 0.30 -0.13 -0.11 12 1 -0.12 -0.20 0.02 -0.11 -0.18 -0.15 0.14 0.25 -0.27 13 1 0.17 -0.19 0.10 0.20 -0.24 0.33 -0.14 0.15 0.16 14 6 0.00 0.00 0.01 0.00 0.02 0.00 0.01 0.00 0.00 15 1 -0.06 -0.02 0.00 -0.01 -0.18 -0.13 0.00 0.06 0.04 16 1 0.06 0.02 0.00 -0.01 -0.18 0.13 0.00 0.06 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 2384.6152 3086.9308 3089.1679 Red. masses -- 12.6092 1.0422 1.0427 Frc consts -- 42.2451 5.8512 5.8628 IR Inten -- 7.6470 0.7142 0.0936 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.03 -0.02 0.00 -0.02 0.01 0.00 3 1 0.00 0.00 0.00 -0.01 0.26 0.37 0.01 -0.15 -0.23 4 1 0.00 0.00 0.00 -0.01 0.26 -0.37 0.01 -0.15 0.23 5 1 0.00 0.00 0.00 -0.30 -0.28 0.00 0.20 0.18 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 7 1 0.00 0.00 0.00 -0.04 0.02 0.00 0.19 -0.11 0.00 8 1 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.02 0.16 0.21 9 1 0.00 0.00 0.00 0.04 0.04 0.00 -0.18 -0.15 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 11 1 0.00 0.00 0.00 0.00 -0.03 0.05 -0.02 0.16 -0.21 12 1 0.00 0.00 0.00 -0.04 0.02 0.00 0.19 -0.11 0.00 13 1 0.00 0.00 0.00 0.04 0.04 0.00 -0.17 -0.15 0.01 14 6 -0.09 0.05 0.00 -0.01 0.04 0.00 -0.01 0.04 0.00 15 1 -0.04 0.04 0.01 0.05 -0.25 0.37 0.05 -0.26 0.39 16 1 -0.04 0.04 -0.01 0.05 -0.25 -0.37 0.05 -0.26 -0.39 17 6 0.71 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.52 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3089.7126 3096.2331 3144.3545 Red. masses -- 1.0302 1.0360 1.1090 Frc consts -- 5.7942 5.8514 6.4601 IR Inten -- 0.4446 0.3141 2.1409 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 -0.01 0.01 -0.15 -0.23 0.00 0.02 0.02 4 1 0.00 0.01 -0.01 0.01 -0.15 0.23 0.00 -0.02 0.02 5 1 0.00 0.00 0.00 0.18 0.17 0.00 0.00 0.00 0.00 6 6 0.00 0.02 -0.03 0.00 -0.01 0.02 0.00 0.00 0.00 7 1 0.34 -0.19 -0.01 -0.28 0.16 0.00 -0.01 0.01 0.00 8 1 -0.03 0.26 0.34 0.02 -0.21 -0.28 0.00 0.01 0.01 9 1 -0.31 -0.26 -0.01 0.24 0.20 0.01 0.01 0.01 0.00 10 6 0.00 -0.02 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 11 1 0.03 -0.26 0.34 0.02 -0.21 0.28 0.00 -0.01 0.01 12 1 -0.34 0.19 -0.01 -0.28 0.16 0.00 0.01 -0.01 0.00 13 1 0.31 0.26 -0.01 0.24 0.20 -0.01 -0.01 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.10 15 1 0.00 0.01 -0.01 0.03 -0.15 0.22 -0.08 0.40 -0.57 16 1 0.00 0.00 -0.01 0.03 -0.15 -0.22 0.08 -0.40 -0.57 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 -- 3188.8642 3191.8119 3192.3759 Red. masses -- 1.1093 1.1099 1.1092 Frc consts -- 6.6464 6.6618 6.6601 IR Inten -- 0.0073 0.0754 0.1565 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.08 -0.03 -0.05 0.00 0.00 0.00 -0.05 3 1 -0.02 0.34 0.49 -0.01 0.13 0.21 -0.01 0.21 0.30 4 1 0.02 -0.34 0.49 -0.01 0.14 -0.21 0.01 -0.21 0.30 5 1 0.00 0.00 -0.01 0.41 0.38 0.00 0.00 0.00 -0.01 6 6 0.00 0.03 0.02 0.01 0.04 0.03 -0.01 -0.05 -0.03 7 1 0.10 -0.05 0.00 0.10 -0.05 0.00 -0.11 0.05 0.00 8 1 0.02 -0.17 -0.23 0.03 -0.24 -0.32 -0.03 0.27 0.37 9 1 -0.16 -0.13 0.00 -0.26 -0.21 -0.01 0.28 0.23 0.01 10 6 0.00 -0.03 0.02 0.01 0.04 -0.03 0.01 0.05 -0.03 11 1 -0.02 0.17 -0.23 0.03 -0.24 0.32 0.03 -0.27 0.37 12 1 -0.10 0.05 0.00 0.10 -0.05 0.00 0.11 -0.05 0.00 13 1 0.16 0.13 0.00 -0.25 -0.21 0.01 -0.28 -0.23 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 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 -- 3196.0774 3197.2866 3201.2348 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6732 6.6849 6.6976 IR Inten -- 0.0379 0.0017 0.3450 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 3 1 -0.01 0.15 0.23 0.00 -0.02 -0.02 0.00 0.04 0.06 4 1 -0.01 0.15 -0.23 0.00 0.02 -0.02 0.00 0.04 -0.06 5 1 0.44 0.40 0.00 0.00 0.00 0.00 0.13 0.12 0.00 6 6 0.01 -0.04 -0.03 -0.07 0.01 0.01 -0.07 0.00 0.00 7 1 -0.23 0.12 0.00 0.49 -0.28 -0.01 0.45 -0.26 -0.01 8 1 -0.02 0.22 0.30 0.00 -0.08 -0.11 -0.01 -0.03 -0.04 9 1 0.14 0.11 0.00 0.30 0.26 0.02 0.34 0.29 0.02 10 6 0.01 -0.04 0.03 0.07 -0.01 0.01 -0.07 0.00 0.00 11 1 -0.02 0.22 -0.30 0.00 0.08 -0.11 -0.01 -0.03 0.04 12 1 -0.23 0.12 0.00 -0.49 0.28 -0.01 0.45 -0.26 0.01 13 1 0.14 0.11 0.00 -0.30 -0.26 0.02 0.34 0.29 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 -0.01 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 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 6 and mass 12.00000 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 1 and mass 1.00783 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 -- 403.151581027.502531037.39342 X 1.00000 -0.00313 0.00000 Y 0.00313 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21484 0.08430 0.08349 Rotational constants (GHZ): 4.47658 1.75643 1.73969 Zero-point vibrational energy 426584.9 (Joules/Mol) 101.95624 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 132.04 221.61 303.48 408.61 410.47 (Kelvin) 471.56 506.63 544.18 599.56 626.55 637.32 821.15 1072.95 1288.24 1311.70 1385.82 1424.86 1450.61 1550.61 1639.65 1639.84 1758.12 1812.01 1864.26 1917.81 2007.07 2091.76 2092.98 2122.87 2135.98 2151.25 2152.26 2161.82 2185.50 2187.43 2204.97 3430.93 4441.40 4444.62 4445.40 4454.78 4524.02 4588.06 4592.30 4593.11 4598.44 4600.18 4605.86 Zero-point correction= 0.162478 (Hartree/Particle) Thermal correction to Energy= 0.170710 Thermal correction to Enthalpy= 0.171654 Thermal correction to Gibbs Free Energy= 0.130632 Sum of electronic and zero-point Energies= -306.231286 Sum of electronic and thermal Energies= -306.223054 Sum of electronic and thermal Enthalpies= -306.222110 Sum of electronic and thermal Free Energies= -306.263132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.122 30.278 86.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.345 24.316 19.094 Vibration 1 0.602 1.955 3.622 Vibration 2 0.620 1.898 2.622 Vibration 3 0.643 1.824 2.036 Vibration 4 0.682 1.703 1.509 Vibration 5 0.683 1.701 1.502 Vibration 6 0.711 1.620 1.271 Vibration 7 0.729 1.571 1.157 Vibration 8 0.749 1.517 1.046 Vibration 9 0.780 1.434 0.903 Vibration 10 0.796 1.393 0.841 Vibration 11 0.803 1.376 0.817 Vibration 12 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.819616D-60 -60.086389 -138.354025 Total V=0 0.444593D+15 14.647962 33.728180 Vib (Bot) 0.900849D-73 -73.045348 -168.193129 Vib (Bot) 1 0.223976D+01 0.350201 0.806368 Vib (Bot) 2 0.131489D+01 0.118888 0.273749 Vib (Bot) 3 0.941274D+00 -0.026284 -0.060521 Vib (Bot) 4 0.675548D+00 -0.170344 -0.392231 Vib (Bot) 5 0.672014D+00 -0.172622 -0.397476 Vib (Bot) 6 0.570869D+00 -0.243464 -0.560596 Vib (Bot) 7 0.523233D+00 -0.281305 -0.647728 Vib (Bot) 8 0.478634D+00 -0.319997 -0.736820 Vib (Bot) 9 0.422417D+00 -0.374258 -0.861762 Vib (Bot) 10 0.398402D+00 -0.399678 -0.920294 Vib (Bot) 11 0.389344D+00 -0.409667 -0.943292 Vib (Bot) 12 0.269472D+00 -0.569486 -1.311290 Vib (V=0) 0.488657D+02 1.689004 3.889075 Vib (V=0) 1 0.279489D+01 0.446365 1.027792 Vib (V=0) 2 0.190674D+01 0.280292 0.645396 Vib (V=0) 3 0.156583D+01 0.194745 0.448417 Vib (V=0) 4 0.134046D+01 0.127252 0.293009 Vib (V=0) 5 0.133762D+01 0.126332 0.290890 Vib (V=0) 6 0.125887D+01 0.099983 0.230218 Vib (V=0) 7 0.122372D+01 0.087683 0.201897 Vib (V=0) 8 0.119216D+01 0.076336 0.175770 Vib (V=0) 9 0.115455D+01 0.062413 0.143711 Vib (V=0) 10 0.113932D+01 0.056644 0.130428 Vib (V=0) 11 0.113371D+01 0.054502 0.125496 Vib (V=0) 12 0.106799D+01 0.028568 0.065781 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234663D+06 5.370444 12.365904 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001042 0.000000474 0.000001040 2 6 -0.000000940 -0.000000294 0.000000504 3 1 -0.000000375 0.000000436 -0.000000178 4 1 -0.000000259 0.000000805 -0.000000482 5 1 0.000000180 0.000000761 0.000000072 6 6 0.000001865 0.000001099 -0.000000859 7 1 -0.000000271 -0.000000690 0.000000058 8 1 0.000000168 -0.000000114 -0.000000021 9 1 0.000000297 0.000000181 0.000000003 10 6 0.000001107 -0.000000859 -0.000000686 11 1 0.000000268 0.000000080 0.000000048 12 1 0.000000364 -0.000000056 0.000000159 13 1 0.000000272 0.000000498 0.000000273 14 6 -0.000001047 -0.000000349 -0.000000395 15 1 -0.000000572 -0.000000122 0.000000079 16 1 -0.000000420 -0.000000159 0.000000411 17 6 0.000000552 -0.000000471 -0.000000031 18 7 -0.000000147 -0.000001220 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001865 RMS 0.000000591 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 0.00236 0.00322 0.00331 0.00613 Eigenvalues --- 0.01020 0.01211 0.01567 0.01714 0.02434 Eigenvalues --- 0.02927 0.05335 0.06356 0.06418 0.06552 Eigenvalues --- 0.06725 0.06891 0.07502 0.08051 0.08654 Eigenvalues --- 0.10275 0.10833 0.11018 0.11029 0.11911 Eigenvalues --- 0.12747 0.12767 0.15817 0.18586 0.19352 Eigenvalues --- 0.19883 0.22990 0.39729 0.42182 0.42482 Eigenvalues --- 0.55542 0.62376 0.65423 0.65718 0.76039 Eigenvalues --- 0.77869 0.83236 0.87284 0.90316 0.91541 Eigenvalues --- 0.93382 0.93990 2.74568 Angle between quadratic step and forces= 78.49 degrees. Linear search not attempted -- first point. TrRot= -0.000003 0.000004 -0.000003 0.000001 0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.26025 0.00000 0.00000 0.00000 -0.00001 -1.26026 Y1 0.03494 0.00000 0.00000 -0.00001 0.00000 0.03493 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.73186 0.00000 0.00000 -0.00001 -0.00001 -3.73187 Y2 -1.39711 0.00000 0.00000 0.00001 0.00000 -1.39711 Z2 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 X3 -3.83021 0.00000 0.00000 -0.00003 -0.00003 -3.83024 Y3 -2.57020 0.00000 0.00000 0.00003 0.00003 -2.57017 Z3 -1.69105 0.00000 0.00000 -0.00002 -0.00002 -1.69108 X4 -3.83021 0.00000 0.00000 -0.00001 -0.00001 -3.83022 Y4 -2.57001 0.00000 0.00000 -0.00001 -0.00001 -2.57002 Z4 1.69135 0.00000 0.00000 -0.00002 -0.00002 1.69133 X5 -5.27527 0.00000 0.00000 0.00000 0.00000 -5.27528 Y5 -0.03390 0.00000 0.00000 0.00002 0.00002 -0.03388 Z5 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 X6 -1.10739 0.00000 0.00000 0.00002 0.00002 -1.10738 Y6 1.67591 0.00000 0.00000 -0.00001 -0.00001 1.67590 Z6 -2.33846 0.00000 0.00000 0.00000 0.00000 -2.33847 X7 0.68474 0.00000 0.00000 0.00002 0.00001 0.68475 Y7 2.69002 0.00000 0.00000 -0.00002 -0.00001 2.69001 Z7 -2.33100 0.00000 0.00000 0.00002 0.00001 -2.33099 X8 -1.24043 0.00000 0.00000 0.00004 0.00003 -1.24040 Y8 0.47277 0.00000 0.00000 -0.00002 -0.00002 0.47275 Z8 -4.00612 0.00000 0.00000 0.00000 0.00000 -4.00612 X9 -2.67898 0.00000 0.00000 0.00002 0.00001 -2.67897 Y9 3.00602 0.00000 0.00000 -0.00001 -0.00001 3.00601 Z9 -2.29829 0.00000 0.00000 -0.00002 -0.00002 -2.29831 X10 -1.10736 0.00000 0.00000 0.00001 0.00001 -1.10735 Y10 1.67612 0.00000 0.00000 -0.00002 -0.00001 1.67611 Z10 2.33832 0.00000 0.00000 0.00000 0.00000 2.33832 X11 -1.24037 0.00000 0.00000 0.00001 0.00001 -1.24036 Y11 0.47312 0.00000 0.00000 -0.00002 -0.00002 0.47310 Z11 4.00608 0.00000 0.00000 0.00000 0.00000 4.00608 X12 0.68476 0.00000 0.00000 0.00002 0.00001 0.68477 Y12 2.69023 0.00000 0.00000 -0.00002 -0.00002 2.69022 Z12 2.33074 0.00000 0.00000 0.00000 0.00000 2.33074 X13 -2.67896 0.00000 0.00000 0.00002 0.00001 -2.67895 Y13 3.00622 0.00000 0.00000 -0.00001 -0.00001 3.00621 Z13 2.29804 0.00000 0.00000 0.00002 0.00002 2.29806 X14 0.88511 0.00000 0.00000 -0.00001 -0.00001 0.88510 Y14 -1.89315 0.00000 0.00000 -0.00001 0.00000 -1.89315 Z14 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 X15 0.66881 0.00000 0.00000 0.00000 0.00000 0.66881 Y15 -3.07744 0.00000 0.00000 0.00001 0.00002 -3.07742 Z15 1.67964 0.00000 0.00000 0.00003 0.00003 1.67967 X16 0.66881 0.00000 0.00000 -0.00001 -0.00001 0.66880 Y16 -3.07754 0.00000 0.00000 -0.00003 -0.00003 -3.07757 Z16 -1.67944 0.00000 0.00000 0.00003 0.00003 -1.67941 X17 3.35767 0.00000 0.00000 -0.00001 -0.00001 3.35766 Y17 -0.66949 0.00000 0.00000 0.00001 0.00002 -0.66948 Z17 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 X18 5.30172 0.00000 0.00000 -0.00003 -0.00004 5.30168 Y18 0.34178 0.00000 0.00000 0.00005 0.00006 0.34184 Z18 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00004 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 29 minutes 19.0 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 13:44:03 2013.