Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2472. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Oct-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH33CH 2CN_frequency.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 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=2,38=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(CH2CN)]+ frequency --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.9748 0.73932 -0.00005 H 2.02684 1.36 -0.89502 H 2.02685 1.3601 0.89485 H 2.7916 0.01801 -0.00002 C 0.586 -0.88696 -1.23741 H 1.41755 -1.59093 -1.21601 H -0.3624 -1.42349 -1.23352 H 0.65657 -0.25039 -2.11995 C 0.58603 -0.88685 1.2375 H 0.65663 -0.25019 2.11997 H -0.36239 -1.42336 1.23368 H 1.41757 -1.59083 1.21613 N 0.66691 -0.01851 0. C -0.46838 1.00181 -0.00003 H -0.35391 1.62851 -0.88881 H -0.35391 1.62857 0.88871 C -1.77684 0.35429 0. N -2.80557 -0.18088 0. 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 1.974803 0.739322 -0.000049 2 1 0 2.026836 1.360000 -0.895016 3 1 0 2.026849 1.360095 0.894851 4 1 0 2.791600 0.018009 -0.000016 5 6 0 0.586002 -0.886963 -1.237413 6 1 0 1.417552 -1.590932 -1.216010 7 1 0 -0.362403 -1.423490 -1.233523 8 1 0 0.656573 -0.250385 -2.119949 9 6 0 0.586027 -0.886848 1.237496 10 1 0 0.656633 -0.250191 2.119971 11 1 0 -0.362386 -1.423364 1.233682 12 1 0 1.417567 -1.590832 1.216133 13 7 0 0.666910 -0.018505 0.000000 14 6 0 -0.468383 1.001815 -0.000032 15 1 0 -0.353913 1.628508 -0.888811 16 1 0 -0.353910 1.628565 0.888706 17 6 0 -1.776842 0.354290 -0.000003 18 7 0 -2.805573 -0.180877 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090374 0.000000 3 H 1.090373 1.789867 0.000000 4 H 1.089702 1.785169 1.785168 0.000000 5 C 2.470757 2.691111 3.416410 2.686036 0.000000 6 H 2.686852 3.030225 3.679067 2.440357 1.089727 7 H 3.414930 3.683866 4.241090 3.680651 1.089655 8 H 2.685373 2.443649 3.682434 3.020677 1.090450 9 C 2.470758 3.416411 2.691120 2.686029 2.474909 10 H 2.685366 3.682434 2.443651 3.020656 3.417966 11 H 3.414931 4.241091 3.683869 3.680651 2.700644 12 H 2.686862 3.679072 3.030250 2.440359 2.684552 13 N 1.511584 2.133244 2.133244 2.125004 1.513921 14 C 2.457247 2.674960 2.674951 3.405197 2.492052 15 H 2.646407 2.395851 2.986892 3.643887 2.707870 16 H 2.646421 2.986929 2.395856 3.643892 3.425157 17 C 3.771351 4.034906 4.034907 4.580802 2.941925 18 N 4.868137 5.150488 5.150501 5.600705 3.678658 6 7 8 9 10 6 H 0.000000 7 H 1.787899 0.000000 8 H 1.786970 1.788921 0.000000 9 C 2.684560 2.700637 3.417967 0.000000 10 H 3.674963 3.696077 4.239920 1.090449 0.000000 11 H 3.032697 2.467205 3.696079 1.089656 1.788922 12 H 2.432143 3.032674 3.674963 1.089729 1.786970 13 N 2.124775 2.134256 2.132618 1.513921 2.132618 14 C 3.428949 2.723020 2.706950 2.492048 2.706953 15 H 3.689165 3.071415 2.463132 3.425155 3.688290 16 H 4.234745 3.717387 3.688297 2.707848 2.463115 17 C 3.932774 2.585094 3.283491 2.941934 3.283518 18 N 4.615378 3.005785 4.060230 3.678688 4.060290 11 12 13 14 15 11 H 0.000000 12 H 1.787900 0.000000 13 N 2.134256 2.124777 0.000000 14 C 2.723009 3.428948 1.526415 0.000000 15 H 3.717388 4.234747 2.131834 1.093515 0.000000 16 H 3.071376 3.689154 2.131833 1.093515 1.777517 17 C 2.585095 3.932777 2.472023 1.459916 2.106736 18 N 3.005813 4.615395 3.476277 2.619393 3.174034 16 17 18 16 H 0.000000 17 C 2.106731 0.000000 18 N 3.174040 1.159608 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 6 0 1.974803 0.739322 -0.000049 2 1 0 2.026836 1.360000 -0.895016 3 1 0 2.026849 1.360095 0.894851 4 1 0 2.791600 0.018009 -0.000016 5 6 0 0.586002 -0.886963 -1.237413 6 1 0 1.417552 -1.590932 -1.216010 7 1 0 -0.362403 -1.423490 -1.233523 8 1 0 0.656573 -0.250385 -2.119949 9 6 0 0.586027 -0.886848 1.237496 10 1 0 0.656633 -0.250191 2.119971 11 1 0 -0.362386 -1.423364 1.233682 12 1 0 1.417567 -1.590832 1.216133 13 7 0 0.666910 -0.018505 0.000000 14 6 0 -0.468383 1.001815 -0.000032 15 1 0 -0.353913 1.628508 -0.888811 16 1 0 -0.353910 1.628565 0.888706 17 6 0 -1.776842 0.354290 -0.000003 18 7 0 -2.805573 -0.180877 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4764792 1.7563966 1.7396641 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 315.9037470439 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-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) = -306.393763827 A.U. after 13 cycles NFock= 13 Conv=0.53D-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=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= 4.72D-13 1.49D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 1.75D-09 XBig12= 2.48D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-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 -10.47140 -10.42986 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21468 -1.07876 -0.97239 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 -- -0.60035 -0.59333 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50048 Alpha virt. eigenvalues -- -0.18183 -0.14117 -0.12381 -0.08299 -0.07808 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02022 -0.01673 0.00412 0.01290 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03897 0.17190 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28843 0.29388 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39368 0.41895 0.44265 0.47139 0.49040 Alpha virt. eigenvalues -- 0.51999 0.52643 0.54754 0.57854 0.58819 Alpha virt. eigenvalues -- 0.60940 0.61922 0.63652 0.64205 0.66895 Alpha virt. eigenvalues -- 0.68196 0.68247 0.69544 0.71482 0.72656 Alpha virt. eigenvalues -- 0.73281 0.74516 0.77622 0.77826 0.80149 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99769 1.02748 1.09792 Alpha virt. eigenvalues -- 1.24653 1.25278 1.26102 1.26314 1.29061 Alpha virt. eigenvalues -- 1.30690 1.34489 1.37103 1.45170 1.52359 Alpha virt. eigenvalues -- 1.55025 1.60003 1.60935 1.61380 1.63369 Alpha virt. eigenvalues -- 1.65752 1.66703 1.68695 1.68960 1.76405 Alpha virt. eigenvalues -- 1.77187 1.81554 1.82006 1.82652 1.83825 Alpha virt. eigenvalues -- 1.86022 1.86804 1.89079 1.89091 1.90519 Alpha virt. eigenvalues -- 1.90877 1.92029 1.94660 1.97167 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16831 2.20413 2.21350 Alpha virt. eigenvalues -- 2.31452 2.38772 2.40793 2.43289 2.43653 Alpha virt. eigenvalues -- 2.45539 2.46558 2.47907 2.49435 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65558 2.67044 2.67454 2.71160 Alpha virt. eigenvalues -- 2.71234 2.73173 2.76834 2.80023 2.94406 Alpha virt. eigenvalues -- 2.99816 3.03128 3.03353 3.15006 3.19424 Alpha virt. eigenvalues -- 3.20226 3.21976 3.22348 3.23271 3.29897 Alpha virt. eigenvalues -- 3.31096 3.90475 3.97322 4.09728 4.30693 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926307 0.389360 0.389360 0.391931 -0.043510 -0.002940 2 H 0.389360 0.495963 -0.023096 -0.022246 -0.002932 -0.000404 3 H 0.389360 -0.023096 0.495963 -0.022246 0.003738 0.000032 4 H 0.391931 -0.022246 -0.022246 0.488260 -0.003010 0.002965 5 C -0.043510 -0.002932 0.003738 -0.003010 4.953231 0.389953 6 H -0.002940 -0.000404 0.000032 0.002965 0.389953 0.490777 7 H 0.003515 0.000025 -0.000174 -0.000007 0.387881 -0.020525 8 H -0.002728 0.003107 0.000011 -0.000379 0.388591 -0.022775 9 C -0.043510 0.003738 -0.002932 -0.003010 -0.044237 -0.003286 10 H -0.002728 0.000011 0.003107 -0.000379 0.003662 0.000030 11 H 0.003515 -0.000174 0.000025 -0.000007 -0.002681 -0.000363 12 H -0.002941 0.000032 -0.000404 0.002965 -0.003286 0.003276 13 N 0.234969 -0.028731 -0.028731 -0.028040 0.229817 -0.028147 14 C -0.045879 -0.003099 -0.003099 0.003615 -0.042348 0.003877 15 H -0.002246 0.003455 -0.000471 -0.000018 -0.002917 -0.000047 16 H -0.002246 -0.000470 0.003455 -0.000018 0.003578 -0.000144 17 C 0.004181 0.000126 0.000126 -0.000215 -0.005725 0.000176 18 N -0.000043 0.000001 0.000001 0.000000 -0.001584 0.000025 7 8 9 10 11 12 1 C 0.003515 -0.002728 -0.043510 -0.002728 0.003515 -0.002941 2 H 0.000025 0.003107 0.003738 0.000011 -0.000174 0.000032 3 H -0.000174 0.000011 -0.002932 0.003107 0.000025 -0.000404 4 H -0.000007 -0.000379 -0.003010 -0.000379 -0.000007 0.002965 5 C 0.387881 0.388591 -0.044237 0.003662 -0.002681 -0.003286 6 H -0.020525 -0.022775 -0.003286 0.000030 -0.000363 0.003276 7 H 0.469169 -0.021643 -0.002681 0.000029 0.002659 -0.000363 8 H -0.021643 0.497745 0.003662 -0.000188 0.000029 0.000030 9 C -0.002681 0.003662 4.953232 0.388591 0.387881 0.389953 10 H 0.000029 -0.000188 0.388591 0.497745 -0.021643 -0.022775 11 H 0.002659 0.000029 0.387881 -0.021643 0.469169 -0.020525 12 H -0.000363 0.000030 0.389953 -0.022775 -0.020525 0.490777 13 N -0.027983 -0.029741 0.229817 -0.029741 -0.027983 -0.028147 14 C -0.006125 -0.001305 -0.042349 -0.001305 -0.006125 0.003877 15 H -0.000257 0.003119 0.003578 0.000016 0.000103 -0.000144 16 H 0.000103 0.000016 -0.002917 0.003119 -0.000257 -0.000047 17 C 0.009685 -0.001203 -0.005725 -0.001203 0.009685 0.000176 18 N 0.002227 -0.000019 -0.001584 -0.000019 0.002227 0.000025 13 14 15 16 17 18 1 C 0.234969 -0.045879 -0.002246 -0.002246 0.004181 -0.000043 2 H -0.028731 -0.003099 0.003455 -0.000470 0.000126 0.000001 3 H -0.028731 -0.003099 -0.000471 0.003455 0.000126 0.000001 4 H -0.028040 0.003615 -0.000018 -0.000018 -0.000215 0.000000 5 C 0.229817 -0.042348 -0.002917 0.003578 -0.005725 -0.001584 6 H -0.028147 0.003877 -0.000047 -0.000144 0.000176 0.000025 7 H -0.027983 -0.006125 -0.000257 0.000103 0.009685 0.002227 8 H -0.029741 -0.001305 0.003119 0.000016 -0.001203 -0.000019 9 C 0.229817 -0.042349 0.003578 -0.002917 -0.005725 -0.001584 10 H -0.029741 -0.001305 0.000016 0.003119 -0.001203 -0.000019 11 H -0.027983 -0.006125 0.000103 -0.000257 0.009685 0.002227 12 H -0.028147 0.003877 -0.000144 -0.000047 0.000176 0.000025 13 N 6.853226 0.221248 -0.031021 -0.031021 -0.037546 -0.001096 14 C 0.221248 5.056384 0.386242 0.386241 0.258850 -0.080159 15 H -0.031021 0.386242 0.471654 -0.020933 -0.029254 -0.000374 16 H -0.031021 0.386241 -0.020933 0.471656 -0.029254 -0.000374 17 C -0.037546 0.258850 -0.029254 -0.029254 4.680675 0.792312 18 N -0.001096 -0.080159 -0.000374 -0.000374 0.792312 6.682905 Mulliken charges: 1 1 C -0.194369 2 H 0.185334 3 H 0.185334 4 H 0.189838 5 C -0.208220 6 H 0.187520 7 H 0.204464 8 H 0.183670 9 C -0.208221 10 H 0.183670 11 H 0.204463 12 H 0.187521 13 N -0.411148 14 C -0.088542 15 H 0.219514 16 H 0.219513 17 C 0.354130 18 N -0.394472 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.366136 5 C 0.367434 9 C 0.367434 13 N -0.411148 14 C 0.350486 17 C 0.354130 18 N -0.394472 APT charges: 1 1 C 0.196337 2 H 0.054110 3 H 0.054110 4 H 0.057181 5 C 0.163482 6 H 0.059280 7 H 0.072385 8 H 0.053182 9 C 0.163484 10 H 0.053182 11 H 0.072385 12 H 0.059280 13 N -0.362096 14 C 0.364640 15 H 0.057252 16 H 0.057252 17 C -0.058245 18 N -0.117203 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.361738 5 C 0.348330 9 C 0.348330 13 N -0.362096 14 C 0.479145 17 C -0.058245 18 N -0.117203 Electronic spatial extent (au): = 802.2144 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= -40.9023 YY= -33.6705 ZZ= -34.6163 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5059 YY= 2.7258 ZZ= 1.7801 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0479 YYY= 1.2371 ZZZ= 0.0001 XYY= 5.5359 XXY= 5.1582 XXZ= -0.0001 XZZ= 5.7469 YZZ= -0.9992 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2243 YYYY= -189.5963 ZZZZ= -178.0692 XXXY= -9.8133 XXXZ= -0.0002 YYYX= -3.1035 YYYZ= 0.0008 ZZZX= 0.0002 ZZZY= -0.0006 XXYY= -126.8910 XXZZ= -134.7320 YYZZ= -55.9454 XXYZ= -0.0005 YYXZ= 0.0001 ZZXY= -0.0598 N-N= 3.159037470439D+02 E-N=-1.330066500313D+03 KE= 3.033943255198D+02 Exact polarizability: 70.476 4.180 54.501 0.000 0.000 52.336 Approx polarizability: 102.546 12.616 79.840 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 --- -2.6539 -0.0009 -0.0007 0.0002 7.1407 9.6450 Low frequencies --- 91.7383 154.0136 210.7605 Diagonal vibrational polarizability: 6.6010702 7.1887456 21.2372903 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 -- 91.7331 154.0135 210.7601 Red. masses -- 3.0494 5.3764 1.0737 Frc consts -- 0.0151 0.0751 0.0281 IR Inten -- 6.1545 8.5330 0.3923 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 -0.05 0.13 0.00 0.00 0.00 0.03 2 1 0.06 0.09 0.19 -0.15 0.14 0.00 0.17 -0.26 -0.14 3 1 -0.06 -0.09 0.19 -0.15 0.14 0.00 -0.17 0.26 -0.14 4 1 0.00 0.00 0.10 0.06 0.26 0.00 0.00 0.00 0.40 5 6 0.15 0.01 -0.07 0.19 -0.08 0.01 0.02 0.01 -0.01 6 1 0.08 -0.07 0.08 0.29 0.04 0.01 0.21 0.22 -0.17 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 6 -0.15 -0.01 -0.07 0.19 -0.08 -0.01 -0.02 -0.01 -0.01 10 1 -0.37 -0.01 -0.05 0.10 -0.08 0.00 0.28 -0.05 -0.01 11 1 -0.10 -0.10 -0.24 0.26 -0.21 -0.01 -0.16 0.23 0.12 12 1 -0.08 0.07 0.08 0.29 0.04 -0.01 -0.21 -0.22 -0.17 13 7 0.00 0.00 -0.05 0.06 -0.06 0.00 0.00 0.00 -0.01 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 0.05 4 5 6 A A A Frequencies -- 283.8665 285.1330 327.7422 Red. masses -- 1.0428 1.0464 2.9800 Frc consts -- 0.0495 0.0501 0.1886 IR Inten -- 0.0879 0.0610 0.7254 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.01 0.00 -0.16 0.17 0.00 2 1 0.18 -0.35 -0.25 0.01 0.01 0.00 -0.30 0.18 0.00 3 1 -0.18 0.35 -0.25 0.01 0.01 0.00 -0.30 0.18 0.00 4 1 0.00 0.00 0.43 0.00 0.00 0.00 0.00 0.35 0.00 5 6 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.00 -0.16 0.08 6 1 -0.15 -0.16 0.11 -0.21 -0.25 0.20 -0.03 -0.19 0.24 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 6 0.01 -0.01 -0.01 0.02 0.01 0.01 0.00 -0.16 -0.08 10 1 -0.24 0.01 0.00 0.43 -0.02 0.00 0.09 -0.29 0.01 11 1 0.11 -0.20 -0.14 -0.15 0.31 0.22 -0.02 -0.12 -0.10 12 1 0.15 0.16 0.11 -0.21 -0.25 -0.20 -0.03 -0.19 -0.24 13 7 0.00 0.00 -0.01 0.01 0.01 0.00 -0.03 -0.04 0.00 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 -- 352.1094 378.1877 416.6967 Red. masses -- 2.8546 2.6799 3.5578 Frc consts -- 0.2085 0.2258 0.3640 IR Inten -- 0.0357 0.0473 0.3631 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 0.00 0.00 -0.08 -0.01 0.16 0.00 2 1 0.13 0.02 0.18 -0.10 0.01 -0.07 -0.15 0.18 0.00 3 1 -0.13 -0.02 0.18 0.10 -0.01 -0.07 -0.15 0.18 0.00 4 1 0.00 0.00 0.26 0.00 0.00 -0.18 0.13 0.33 0.00 5 6 -0.19 0.04 0.02 0.05 0.00 0.02 -0.16 0.01 -0.01 6 1 -0.31 -0.09 -0.10 0.04 -0.02 0.09 -0.27 -0.11 -0.16 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 6 0.19 -0.04 0.02 -0.05 0.00 0.02 -0.16 0.01 0.01 10 1 0.20 -0.06 0.03 -0.13 0.01 0.02 -0.22 0.03 0.00 11 1 0.28 -0.19 0.10 -0.04 -0.01 -0.05 -0.24 0.16 -0.13 12 1 0.31 0.09 -0.10 -0.04 0.02 0.09 -0.27 -0.11 0.16 13 7 0.00 0.00 0.03 0.00 0.00 0.01 0.08 -0.02 0.00 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 -- 435.4436 442.9434 570.7111 Red. masses -- 2.6562 2.2904 4.0956 Frc consts -- 0.2967 0.2648 0.7860 IR Inten -- 0.9272 0.0323 1.7418 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.02 0.00 0.00 0.00 0.14 0.22 0.15 0.00 2 1 0.26 0.00 -0.01 0.20 0.14 0.26 0.10 0.16 0.00 3 1 0.26 0.00 0.01 -0.20 -0.14 0.26 0.10 0.16 0.00 4 1 0.06 -0.11 0.00 0.00 0.00 0.24 0.32 0.26 0.00 5 6 -0.03 -0.05 0.18 -0.03 -0.15 -0.09 -0.05 -0.03 -0.07 6 1 -0.06 -0.08 0.30 -0.03 -0.16 0.01 -0.15 -0.16 -0.31 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 6 -0.03 -0.05 -0.18 0.03 0.15 -0.09 -0.05 -0.03 0.07 10 1 -0.08 -0.29 -0.01 0.05 0.28 -0.18 -0.17 0.05 0.02 11 1 -0.04 -0.03 -0.38 0.04 0.14 0.04 -0.14 0.13 -0.09 12 1 -0.06 -0.08 -0.30 0.03 0.16 0.01 -0.15 -0.16 0.31 13 7 0.05 0.15 0.00 0.00 0.00 -0.15 0.19 -0.09 0.00 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 -- 745.7110 895.3360 911.6342 Red. masses -- 4.2057 3.2327 2.6635 Frc consts -- 1.3779 1.5268 1.3042 IR Inten -- 0.2550 28.0491 19.5097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.08 0.00 -0.14 -0.13 0.00 0.00 0.00 -0.05 2 1 -0.13 -0.09 0.00 -0.32 -0.07 0.03 0.23 0.15 0.07 3 1 -0.13 -0.09 0.00 -0.32 -0.07 -0.03 -0.23 -0.15 0.07 4 1 -0.13 -0.08 0.00 0.17 0.22 0.00 0.00 0.00 0.08 5 6 0.01 0.16 0.23 0.05 0.01 0.05 0.01 0.13 0.14 6 1 -0.03 0.11 0.12 -0.08 -0.16 -0.27 -0.03 0.07 0.16 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 6 0.01 0.16 -0.23 0.05 0.01 -0.05 -0.01 -0.13 0.14 10 1 -0.02 0.18 -0.25 -0.09 0.10 -0.10 0.03 0.07 -0.01 11 1 0.00 0.19 -0.23 -0.05 0.20 -0.21 -0.02 -0.11 0.21 12 1 -0.03 0.11 -0.12 -0.08 -0.16 0.27 0.03 -0.07 0.16 13 7 0.03 -0.05 0.00 0.23 -0.11 0.00 0.00 0.00 -0.21 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 -- 963.1609 990.2787 1008.1952 Red. masses -- 2.8958 2.9491 1.5835 Frc consts -- 1.5828 1.7039 0.9483 IR Inten -- 14.4268 20.3259 2.1683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.04 0.00 0.06 0.02 0.00 0.00 0.00 0.04 2 1 0.11 -0.07 0.00 -0.09 0.05 0.01 -0.19 -0.13 -0.06 3 1 0.11 -0.07 0.00 -0.09 0.05 -0.01 0.19 0.13 -0.06 4 1 -0.38 -0.26 0.00 0.18 0.16 0.00 0.00 0.00 -0.11 5 6 0.03 -0.02 -0.12 -0.04 0.01 0.02 0.02 -0.06 -0.02 6 1 -0.06 -0.12 0.02 0.09 0.16 0.16 -0.03 -0.12 -0.28 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 6 0.03 -0.02 0.12 -0.04 0.01 -0.02 -0.02 0.06 -0.02 10 1 -0.09 -0.26 0.30 0.10 0.05 -0.06 0.06 -0.18 0.15 11 1 -0.03 0.10 -0.28 0.05 -0.15 0.21 0.06 -0.09 -0.05 12 1 -0.06 -0.12 -0.02 0.09 0.16 -0.16 0.03 0.12 -0.28 13 7 0.10 0.22 0.00 -0.10 -0.04 0.00 0.00 0.00 0.09 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 -- 1077.6930 1139.5830 1139.7125 Red. masses -- 1.1928 1.3166 1.3267 Frc consts -- 0.8162 1.0074 1.0153 IR Inten -- 0.0080 0.1504 1.0241 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.02 -0.04 0.11 0.00 2 1 -0.30 -0.23 -0.10 0.07 0.05 0.02 0.36 -0.03 -0.08 3 1 0.30 0.23 -0.10 -0.07 -0.05 0.02 0.36 -0.03 0.08 4 1 0.00 0.00 -0.18 0.00 0.00 0.04 -0.45 -0.35 0.00 5 6 0.04 0.05 -0.04 0.08 -0.03 0.03 0.03 -0.04 0.04 6 1 -0.10 -0.11 0.09 -0.09 -0.25 -0.39 -0.03 -0.12 -0.27 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 -0.17 0.14 0.13 -0.07 0.17 0.19 9 6 -0.04 -0.05 -0.04 -0.08 0.03 0.03 0.03 -0.04 -0.04 10 1 0.11 0.26 -0.27 0.16 -0.14 0.13 -0.07 0.17 -0.19 11 1 0.00 -0.12 0.36 0.08 -0.26 0.16 -0.05 0.11 0.04 12 1 0.10 0.11 0.09 0.09 0.25 -0.39 -0.03 -0.12 0.27 13 7 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.00 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 -- 1221.9230 1259.3948 1295.6957 Red. masses -- 1.2963 1.8141 1.9422 Frc consts -- 1.1403 1.6953 1.9211 IR Inten -- 0.0165 1.1202 0.3118 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.04 0.04 0.00 -0.07 0.07 0.00 2 1 -0.28 -0.24 -0.08 0.02 -0.01 -0.03 0.26 -0.08 -0.09 3 1 0.28 0.24 -0.08 0.02 -0.01 0.03 0.26 -0.08 0.09 4 1 0.00 0.00 -0.19 -0.02 -0.04 0.00 -0.28 -0.17 0.00 5 6 -0.05 -0.01 0.04 0.06 0.09 -0.03 -0.09 0.05 -0.01 6 1 0.06 0.12 0.02 -0.17 -0.17 0.13 0.05 0.23 0.28 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 6 0.05 0.01 0.04 0.06 0.09 0.03 -0.09 0.05 0.01 10 1 -0.09 -0.08 0.11 -0.16 -0.27 0.32 0.24 -0.13 0.12 11 1 -0.01 0.11 -0.20 0.06 0.09 -0.35 0.10 -0.28 0.08 12 1 -0.06 -0.12 0.02 -0.17 -0.17 -0.13 0.05 0.23 -0.28 13 7 0.00 0.00 -0.08 -0.11 -0.14 0.00 0.17 -0.12 0.00 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 -- 1332.9193 1394.9470 1453.8298 Red. masses -- 1.4948 1.3785 1.1411 Frc consts -- 1.5647 1.5804 1.4211 IR Inten -- 3.3817 7.8184 8.3797 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.02 0.04 0.00 0.00 0.00 0.01 2 1 0.10 0.17 0.06 -0.06 -0.08 -0.08 0.00 -0.02 -0.01 3 1 -0.10 -0.17 0.06 -0.06 -0.08 0.08 0.00 0.02 -0.01 4 1 0.00 0.00 0.23 -0.15 -0.14 0.00 0.00 0.00 -0.04 5 6 -0.01 0.01 -0.06 0.01 0.01 -0.01 0.00 -0.05 -0.05 6 1 -0.03 -0.01 0.16 -0.03 -0.04 0.07 0.15 0.16 0.33 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 6 0.01 -0.01 -0.06 0.01 0.01 0.01 0.00 0.05 -0.05 10 1 -0.01 0.04 -0.09 -0.04 0.01 0.01 -0.02 -0.33 0.23 11 1 -0.03 0.05 0.14 0.02 0.01 -0.08 0.13 -0.20 0.33 12 1 0.03 0.01 0.16 -0.03 -0.04 -0.07 -0.15 -0.16 0.33 13 7 0.00 0.00 0.16 -0.02 -0.08 0.00 0.00 0.00 -0.04 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 -- 1454.6829 1475.4564 1484.5755 Red. masses -- 1.1439 1.0918 1.0426 Frc consts -- 1.4261 1.4004 1.3539 IR Inten -- 8.3496 2.7501 0.2269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.00 0.01 0.03 0.00 0.00 0.00 -0.03 2 1 0.42 0.12 0.12 -0.07 -0.21 -0.16 -0.24 0.10 0.03 3 1 0.42 0.12 -0.12 -0.07 -0.21 0.16 0.24 -0.10 0.03 4 1 0.28 0.35 0.00 0.01 0.02 0.00 0.00 0.00 0.38 5 6 0.00 -0.02 -0.04 0.01 0.00 -0.01 -0.02 -0.02 0.02 6 1 0.06 0.06 0.23 -0.01 -0.02 0.15 0.21 0.25 -0.26 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 6 0.00 -0.02 0.04 0.01 0.00 0.01 0.02 0.02 0.02 10 1 -0.02 0.20 -0.13 -0.11 0.08 -0.05 -0.28 0.18 -0.09 11 1 -0.06 0.11 -0.23 0.00 0.01 0.03 0.12 -0.18 0.13 12 1 0.06 0.06 -0.23 -0.01 -0.02 -0.15 -0.21 -0.25 -0.26 13 7 -0.02 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 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 -- 1495.1809 1495.8868 1502.5238 Red. masses -- 1.0604 1.0398 1.1344 Frc consts -- 1.3967 1.3708 1.5089 IR Inten -- 3.4099 0.3103 2.5536 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.00 0.00 -0.01 0.05 0.04 0.00 2 1 -0.17 0.35 0.24 -0.13 0.05 0.02 -0.23 -0.20 -0.18 3 1 -0.17 0.35 -0.24 0.13 -0.05 0.02 -0.23 -0.20 0.18 4 1 -0.26 -0.33 0.00 0.00 0.00 0.20 -0.11 -0.15 0.00 5 6 -0.01 0.00 -0.03 0.03 -0.02 0.01 0.00 -0.04 -0.04 6 1 -0.04 -0.04 0.03 0.11 0.11 0.21 0.21 0.22 0.19 7 1 0.06 -0.12 0.26 -0.15 0.27 -0.33 -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 6 -0.01 0.00 0.03 -0.03 0.02 0.01 0.00 -0.04 0.04 10 1 0.19 0.17 -0.12 0.41 0.09 -0.08 0.03 0.14 -0.09 11 1 0.06 -0.12 -0.26 0.15 -0.27 -0.33 -0.17 0.26 -0.22 12 1 -0.04 -0.04 -0.03 -0.11 -0.11 0.21 0.21 0.22 -0.19 13 7 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 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 -- 1518.9979 1520.3277 1532.5236 Red. masses -- 1.0526 1.0568 1.0569 Frc consts -- 1.4310 1.4392 1.4625 IR Inten -- 34.4775 46.6774 60.7339 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.01 0.02 0.00 2 1 -0.39 0.12 0.04 -0.06 -0.02 -0.02 0.01 -0.28 -0.20 3 1 0.39 -0.12 0.04 -0.06 -0.02 0.02 0.01 -0.28 0.20 4 1 0.00 0.00 0.55 -0.04 -0.05 0.00 0.15 0.18 0.00 5 6 0.00 0.02 -0.01 0.02 0.00 -0.02 -0.01 0.01 -0.02 6 1 -0.17 -0.19 0.10 -0.20 -0.24 0.33 -0.14 -0.15 -0.16 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 6 0.00 -0.02 -0.01 0.02 0.00 0.02 -0.01 0.01 0.02 10 1 0.04 -0.17 0.11 -0.31 0.24 -0.13 0.30 0.13 -0.11 11 1 -0.12 0.20 0.02 0.11 -0.18 0.15 0.14 -0.25 -0.27 12 1 0.17 0.19 0.10 -0.20 -0.24 -0.33 -0.14 -0.15 0.16 13 7 0.00 0.00 -0.04 0.03 0.03 0.00 -0.03 0.04 0.00 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 -- 2384.6065 3087.0198 3089.2650 Red. masses -- 12.6093 1.0418 1.0430 Frc consts -- 42.2448 5.8496 5.8648 IR Inten -- 7.6482 0.7075 0.1004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.02 0.01 0.00 2 1 0.00 0.00 0.00 0.01 0.26 -0.38 -0.01 -0.15 0.22 3 1 0.00 0.00 0.00 0.01 0.26 0.38 -0.01 -0.15 -0.22 4 1 0.00 0.00 0.00 0.30 -0.28 0.00 -0.19 0.17 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 6 1 0.00 0.00 0.00 -0.05 0.04 0.00 0.17 -0.15 0.01 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 -0.04 0.05 0.02 0.16 -0.21 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 10 1 0.00 0.00 0.00 0.00 -0.04 -0.05 0.02 0.16 0.21 11 1 0.00 0.00 0.00 0.04 0.02 0.00 -0.19 -0.11 0.00 12 1 0.00 0.00 0.00 -0.05 0.04 0.00 0.18 -0.15 -0.01 13 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.36 -0.05 -0.26 0.39 16 1 -0.04 -0.04 0.01 -0.05 -0.25 -0.36 -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 -- 3089.7875 3096.3125 3144.4898 Red. masses -- 1.0302 1.0360 1.1090 Frc consts -- 5.7945 5.8520 6.4607 IR Inten -- 0.4442 0.3143 2.1414 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.01 -0.01 0.01 0.15 -0.22 0.00 -0.02 0.02 3 1 0.00 -0.01 -0.01 0.01 0.15 0.22 0.00 0.02 0.02 4 1 0.00 0.00 0.00 0.18 -0.17 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 -0.03 0.00 0.01 0.02 0.00 0.00 0.00 6 1 -0.31 0.26 -0.01 0.24 -0.20 0.01 0.01 -0.01 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 6 0.00 0.02 -0.03 0.00 0.01 -0.02 0.00 0.00 0.00 10 1 0.03 0.26 0.34 0.02 0.21 0.28 0.00 0.01 0.01 11 1 -0.34 -0.19 -0.01 -0.28 -0.16 0.00 0.01 0.01 0.00 12 1 0.31 -0.26 -0.01 0.24 -0.20 -0.01 -0.01 0.01 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -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 -- 3188.9270 3191.8667 3192.4408 Red. masses -- 1.1093 1.1099 1.1092 Frc consts -- 6.6467 6.6620 6.6604 IR Inten -- 0.0074 0.0749 0.1562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 -0.03 0.06 0.00 0.00 0.00 -0.05 2 1 -0.02 -0.34 0.49 -0.01 -0.14 0.21 -0.01 -0.21 0.30 3 1 0.02 0.34 0.49 -0.01 -0.14 -0.21 0.01 0.21 0.30 4 1 0.00 0.00 -0.01 0.41 -0.38 0.00 0.00 0.00 -0.01 5 6 0.00 -0.03 0.02 0.01 -0.04 0.03 -0.01 0.05 -0.03 6 1 -0.16 0.13 0.00 -0.25 0.21 -0.01 0.28 -0.23 0.01 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 -0.22 0.03 0.24 -0.32 -0.03 -0.27 0.37 9 6 0.00 0.03 0.02 0.01 -0.04 -0.03 0.01 -0.05 -0.03 10 1 -0.02 -0.17 -0.22 0.03 0.24 0.32 0.03 0.27 0.37 11 1 -0.10 -0.05 0.00 0.10 0.05 0.00 0.11 0.05 0.00 12 1 0.16 -0.13 0.00 -0.26 0.21 0.01 -0.28 0.23 0.01 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -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 -- 3196.1374 3197.3751 3201.3134 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6734 6.6852 6.6979 IR Inten -- 0.0374 0.0018 0.3466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 2 1 -0.01 -0.15 0.23 0.00 0.02 -0.03 0.00 -0.04 0.06 3 1 -0.01 -0.15 -0.23 0.00 -0.02 -0.02 0.00 -0.04 -0.06 4 1 0.44 -0.40 0.00 0.00 0.00 0.00 0.13 -0.12 0.00 5 6 0.01 0.04 -0.03 -0.07 -0.01 0.01 -0.07 0.00 0.00 6 1 0.14 -0.11 0.00 0.30 -0.26 0.02 0.34 -0.29 0.02 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 -0.05 9 6 0.01 0.04 0.03 0.07 0.01 0.01 -0.07 0.00 0.00 10 1 -0.02 -0.23 -0.30 0.00 -0.08 -0.11 -0.01 0.03 0.05 11 1 -0.23 -0.12 0.00 -0.49 -0.28 -0.01 0.45 0.26 0.01 12 1 0.14 -0.11 0.00 -0.30 0.26 0.02 0.34 -0.29 -0.02 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -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 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 7 and mass 14.00307 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 99.09222 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.160861027.524851037.40788 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 0.08429 0.08349 Rotational constants (GHZ): 4.47648 1.75640 1.73966 Zero-point vibrational energy 426582.7 (Joules/Mol) 101.95570 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 131.98 221.59 303.24 408.42 410.24 (Kelvin) 471.55 506.61 544.13 599.53 626.51 637.30 821.12 1072.91 1288.19 1311.64 1385.77 1424.79 1450.57 1550.56 1639.60 1639.79 1758.07 1811.99 1864.21 1917.77 2007.02 2091.73 2092.96 2122.85 2135.97 2151.23 2152.24 2161.79 2185.50 2187.41 2204.96 3430.91 4441.53 4444.76 4445.51 4454.90 4524.21 4588.15 4592.38 4593.20 4598.52 4600.30 4605.97 Zero-point correction= 0.162477 (Hartree/Particle) Thermal correction to Energy= 0.170710 Thermal correction to Enthalpy= 0.171654 Thermal correction to Gibbs Free Energy= 0.130630 Sum of electronic and zero-point Energies= -306.231287 Sum of electronic and thermal Energies= -306.223054 Sum of electronic and thermal Enthalpies= -306.222109 Sum of electronic and thermal Free Energies= -306.263134 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.122 30.280 86.344 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.345 24.318 19.098 Vibration 1 0.602 1.955 3.623 Vibration 2 0.620 1.898 2.622 Vibration 3 0.643 1.824 2.037 Vibration 4 0.682 1.704 1.510 Vibration 5 0.683 1.701 1.503 Vibration 6 0.711 1.620 1.271 Vibration 7 0.729 1.571 1.157 Vibration 8 0.748 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 0.821573D-60 -60.085354 -138.351640 Total V=0 0.445252D+15 14.648605 33.729660 Vib (Bot) 0.902974D-73 -73.044325 -168.190774 Vib (Bot) 1 0.224066D+01 0.350375 0.806769 Vib (Bot) 2 0.131502D+01 0.118933 0.273853 Vib (Bot) 3 0.942093D+00 -0.025906 -0.059651 Vib (Bot) 4 0.675908D+00 -0.170113 -0.391699 Vib (Bot) 5 0.672449D+00 -0.172340 -0.396829 Vib (Bot) 6 0.570891D+00 -0.243447 -0.560557 Vib (Bot) 7 0.523265D+00 -0.281278 -0.647667 Vib (Bot) 8 0.478689D+00 -0.319946 -0.736704 Vib (Bot) 9 0.422446D+00 -0.374229 -0.861695 Vib (Bot) 10 0.398436D+00 -0.399642 -0.920209 Vib (Bot) 11 0.389362D+00 -0.409646 -0.943245 Vib (Bot) 12 0.269484D+00 -0.569468 -1.311248 Vib (V=0) 0.489367D+02 1.689634 3.890527 Vib (V=0) 1 0.279577D+01 0.446501 1.028106 Vib (V=0) 2 0.190687D+01 0.280321 0.645463 Vib (V=0) 3 0.156656D+01 0.194946 0.448879 Vib (V=0) 4 0.134074D+01 0.127346 0.293225 Vib (V=0) 5 0.133797D+01 0.126445 0.291151 Vib (V=0) 6 0.125889D+01 0.099988 0.230232 Vib (V=0) 7 0.122374D+01 0.087691 0.201916 Vib (V=0) 8 0.119220D+01 0.076350 0.175802 Vib (V=0) 9 0.115457D+01 0.062420 0.143727 Vib (V=0) 10 0.113934D+01 0.056652 0.130446 Vib (V=0) 11 0.113372D+01 0.054506 0.125506 Vib (V=0) 12 0.106800D+01 0.028570 0.065786 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234669D+06 5.370457 12.365933 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005866 0.000003689 -0.000000110 2 1 -0.000000994 0.000001990 -0.000004341 3 1 -0.000001075 0.000002105 0.000004520 4 1 -0.000002330 -0.000008239 -0.000000065 5 6 0.000004292 -0.000000750 0.000010288 6 1 0.000003820 -0.000001921 -0.000000797 7 1 -0.000008549 -0.000002850 0.000003897 8 1 -0.000000460 0.000005682 -0.000001495 9 6 0.000004438 -0.000002347 -0.000011165 10 1 -0.000000477 0.000006090 0.000001935 11 1 -0.000007898 -0.000002439 -0.000003842 12 1 0.000003243 -0.000001335 0.000000851 13 7 -0.000011915 0.000004128 0.000000537 14 6 -0.000008582 -0.000018928 0.000000841 15 1 0.000000162 0.000003407 -0.000008167 16 1 0.000000923 0.000003925 0.000008120 17 6 0.000022873 0.000007110 -0.000001722 18 7 -0.000003337 0.000000682 0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022873 RMS 0.000006198 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 0.00321 0.00331 0.00613 Eigenvalues --- 0.01020 0.01211 0.01567 0.01714 0.02434 Eigenvalues --- 0.02926 0.05334 0.06356 0.06417 0.06552 Eigenvalues --- 0.06725 0.06891 0.07502 0.08051 0.08654 Eigenvalues --- 0.10274 0.10833 0.11018 0.11029 0.11910 Eigenvalues --- 0.12747 0.12766 0.15817 0.18585 0.19352 Eigenvalues --- 0.19883 0.22990 0.39728 0.42183 0.42484 Eigenvalues --- 0.55536 0.62376 0.65422 0.65721 0.76040 Eigenvalues --- 0.77873 0.83239 0.87286 0.90320 0.91542 Eigenvalues --- 0.93386 0.93993 2.74566 Angle between quadratic step and forces= 78.27 degrees. Linear search not attempted -- first point. TrRot= 0.000012 0.000005 0.000004 -0.000001 0.000002 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.73184 0.00001 0.00000 0.00004 0.00006 3.73190 Y1 1.39712 0.00000 0.00000 -0.00002 -0.00002 1.39709 Z1 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00009 X2 3.83016 0.00000 0.00000 0.00007 0.00009 3.83025 Y2 2.57003 0.00000 0.00000 -0.00002 -0.00002 2.57000 Z2 -1.69134 0.00000 0.00000 0.00000 -0.00001 -1.69134 X3 3.83019 0.00000 0.00000 0.00007 0.00009 3.83028 Y3 2.57021 0.00000 0.00000 -0.00005 -0.00005 2.57016 Z3 1.69102 0.00000 0.00000 0.00004 0.00004 1.69106 X4 5.27536 0.00000 0.00000 -0.00008 -0.00007 5.27529 Y4 0.03403 -0.00001 0.00000 -0.00017 -0.00018 0.03386 Z4 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00004 X5 1.10738 0.00000 0.00000 -0.00004 -0.00003 1.10735 Y5 -1.67612 0.00000 0.00000 0.00001 0.00001 -1.67611 Z5 -2.33837 0.00001 0.00000 0.00005 0.00005 -2.33832 X6 2.67879 0.00000 0.00000 0.00015 0.00015 2.67893 Y6 -3.00643 0.00000 0.00000 0.00021 0.00020 -3.00622 Z6 -2.29793 0.00000 0.00000 -0.00014 -0.00014 -2.29807 X7 -0.68484 -0.00001 0.00000 0.00006 0.00006 -0.68479 Y7 -2.69001 0.00000 0.00000 -0.00020 -0.00019 -2.69020 Z7 -2.33102 0.00000 0.00000 0.00028 0.00029 -2.33073 X8 1.24074 0.00000 0.00000 -0.00039 -0.00038 1.24036 Y8 -0.47316 0.00001 0.00000 0.00006 0.00006 -0.47310 Z8 -4.00612 0.00000 0.00000 0.00004 0.00004 -4.00608 X9 1.10743 0.00000 0.00000 -0.00006 -0.00004 1.10739 Y9 -1.67590 0.00000 0.00000 0.00000 0.00001 -1.67589 Z9 2.33853 -0.00001 0.00000 -0.00006 -0.00006 2.33847 X10 1.24086 0.00000 0.00000 -0.00045 -0.00043 1.24042 Y10 -0.47279 0.00001 0.00000 0.00005 0.00005 -0.47274 Z10 4.00616 0.00000 0.00000 -0.00004 -0.00004 4.00612 X11 -0.68481 -0.00001 0.00000 0.00005 0.00006 -0.68475 Y11 -2.68977 0.00000 0.00000 -0.00023 -0.00022 -2.68999 Z11 2.33132 0.00000 0.00000 -0.00033 -0.00032 2.33100 X12 2.67881 0.00000 0.00000 0.00015 0.00016 2.67897 Y12 -3.00624 0.00000 0.00000 0.00022 0.00022 -3.00601 Z12 2.29816 0.00000 0.00000 0.00015 0.00015 2.29831 X13 1.26028 -0.00001 0.00000 -0.00001 0.00000 1.26028 Y13 -0.03497 0.00000 0.00000 0.00004 0.00004 -0.03493 Z13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X14 -0.88512 -0.00001 0.00000 0.00003 0.00004 -0.88507 Y14 1.89316 -0.00002 0.00000 0.00001 0.00002 1.89317 Z14 -0.00006 0.00000 0.00000 -0.00002 -0.00001 -0.00007 X15 -0.66880 0.00000 0.00000 0.00000 0.00002 -0.66878 Y15 3.07743 0.00000 0.00000 0.00000 0.00000 3.07744 Z15 -1.67961 -0.00001 0.00000 -0.00006 -0.00006 -1.67966 X16 -0.66879 0.00000 0.00000 0.00002 0.00004 -0.66875 Y16 3.07754 0.00000 0.00000 0.00004 0.00005 3.07759 Z16 1.67941 0.00001 0.00000 0.00000 0.00000 1.67941 X17 -3.35774 0.00002 0.00000 0.00009 0.00011 -3.35764 Y17 0.66951 0.00001 0.00000 -0.00001 0.00001 0.66952 Z17 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 X18 -5.30176 0.00000 0.00000 0.00008 0.00009 -5.30167 Y18 -0.34181 0.00000 0.00000 0.00000 0.00002 -0.34178 Z18 0.00000 0.00000 0.00000 0.00005 0.00006 0.00006 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000434 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-4.516082D-09 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 21 13:47:43 2014.