Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102671/Gau-21877.inp" -scrdir="/home/scan-user-1/run/102671/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21878. 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 20-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8311483.cx1b/rwf ----------------------------------------------------------------- # 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; --------------------------- CN 6-31G Frequency Analysis --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.5856 -0.8869 1.2375 H 0.6563 -0.2502 2.12 H -0.3629 -1.4232 1.2335 H 1.417 -1.591 1.2162 C 1.9749 0.7392 0.0002 H 2.7916 0.0177 0.0004 H 2.0272 1.3598 -0.8947 H 2.0269 1.3599 0.8951 C 0.586 -0.8869 -1.2374 H -0.3625 -1.4233 -1.2338 H 0.6569 -0.2503 -2.1199 H 1.4175 -1.591 -1.2159 C -0.4683 1.0019 -0.0002 H -0.3538 1.6288 0.8884 H -0.3538 1.6285 -0.8891 N 0.6669 -0.0185 0. C -1.7767 0.3544 -0.0001 N -2.8054 -0.1809 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 0.585600 -0.886900 1.237500 2 1 0 0.656300 -0.250200 2.120000 3 1 0 -0.362900 -1.423200 1.233500 4 1 0 1.417000 -1.591000 1.216200 5 6 0 1.974900 0.739200 0.000200 6 1 0 2.791600 0.017700 0.000400 7 1 0 2.027200 1.359800 -0.894700 8 1 0 2.026900 1.359900 0.895100 9 6 0 0.586000 -0.886900 -1.237400 10 1 0 -0.362500 -1.423300 -1.233800 11 1 0 0.656900 -0.250300 -2.119900 12 1 0 1.417500 -1.591000 -1.215900 13 6 0 -0.468300 1.001900 -0.000200 14 1 0 -0.353800 1.628800 0.888400 15 1 0 -0.353800 1.628500 -0.889100 16 7 0 0.666900 -0.018500 0.000000 17 6 0 -1.776700 0.354400 -0.000100 18 7 0 -2.805400 -0.180900 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090501 0.000000 3 H 1.089627 1.789016 0.000000 4 H 1.089696 1.786971 1.787876 0.000000 5 C 2.470884 2.685362 3.415013 2.686957 0.000000 6 H 2.686104 3.020593 3.680706 2.440412 1.089753 7 H 3.416453 3.682375 4.241097 3.679057 1.090287 8 H 2.691225 2.443634 3.683925 3.030329 1.090330 9 C 2.474900 3.417962 2.700625 2.684487 2.470809 10 H 2.700730 3.696227 2.467300 3.032696 3.415055 11 H 3.417964 4.239900 3.696076 3.674887 2.685341 12 H 2.684583 3.674969 3.032745 2.432100 2.686899 13 C 2.492022 2.706978 2.722909 3.428865 2.457283 14 H 2.707968 2.463287 3.071462 3.689214 2.646343 15 H 3.425221 3.688428 3.717309 4.234761 2.646612 16 N 1.513980 2.132650 2.134290 2.124747 1.511613 17 C 2.941588 3.283269 2.584659 3.932389 3.771283 18 N 3.678141 4.059873 3.005102 4.614779 4.868044 6 7 8 9 10 6 H 0.000000 7 H 1.785145 0.000000 8 H 1.785148 1.789800 0.000000 9 C 2.686098 2.691126 3.416410 0.000000 10 H 3.680771 3.683925 4.241185 1.089674 0.000000 11 H 3.020669 2.443616 3.682373 1.090455 1.788932 12 H 2.440380 3.030202 3.679062 1.089776 1.787972 13 C 3.405231 2.675022 2.675023 2.491943 2.722969 14 H 3.643862 2.986799 2.395847 3.425054 3.717408 15 H 3.644095 2.396120 2.987181 2.707725 3.071218 16 N 2.125008 2.133217 2.133258 1.513877 2.134336 17 C 4.580691 4.034947 4.034822 2.941783 2.584994 18 N 5.600522 5.150560 5.150378 3.678476 3.005592 11 12 13 14 15 11 H 0.000000 12 H 1.786954 0.000000 13 C 2.706882 3.428892 0.000000 14 H 3.688143 4.234701 1.093492 0.000000 15 H 2.462980 3.689103 1.093563 1.777500 0.000000 16 N 2.132559 2.124752 1.526399 2.131826 2.131886 17 C 3.283538 3.932641 1.459852 2.106697 2.106726 18 N 4.060334 4.615158 2.619361 3.174053 3.174078 16 17 18 16 N 0.000000 17 C 2.471889 0.000000 18 N 3.476096 1.159642 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 -0.585607 -0.887811 -1.236842 2 1 0 -0.656333 -0.251754 -2.119803 3 1 0 0.362903 -1.424091 -1.232468 4 1 0 -1.416994 -1.591910 -1.215016 5 6 0 -1.974915 0.739163 -0.000701 6 1 0 -2.791602 0.017649 -0.000363 7 1 0 -2.027211 1.360412 0.893749 8 1 0 -2.026941 1.359212 -0.896050 9 6 0 -0.585966 -0.886013 1.238057 10 1 0 0.362544 -1.422399 1.234831 11 1 0 -0.656862 -0.248773 2.120096 12 1 0 -1.417453 -1.590143 1.217083 13 6 0 0.468280 1.001906 -0.000532 14 1 0 0.353755 1.628159 -0.889585 15 1 0 0.353784 1.629150 0.887914 16 7 0 -0.666901 -0.018514 0.000028 17 6 0 1.776692 0.354430 -0.000183 18 7 0 2.805401 -0.180852 0.000088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4764916 1.7565328 1.7397951 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 315.9074181546 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) = -306.393763800 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= 4.92D-04 2.86D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 6.13D-07 1.45D-04. 22 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= 4.93D-13 1.61D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 1.75D-09 XBig12= 2.70D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 296 with 57 vectors. Isotropic polarizability for W= 0.000000 59.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 -14.51516 -10.47139 -10.42986 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40308 -1.21468 -1.07875 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93738 -0.83533 -0.74401 -0.72368 Alpha occ. eigenvalues -- -0.71781 -0.66918 -0.65224 -0.61721 -0.60854 Alpha occ. eigenvalues -- -0.60034 -0.59335 -0.59178 -0.59112 -0.52555 Alpha occ. eigenvalues -- -0.50891 -0.50047 Alpha virt. eigenvalues -- -0.18183 -0.14119 -0.12382 -0.08299 -0.07808 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03691 -0.03557 Alpha virt. eigenvalues -- -0.02096 -0.02021 -0.01672 0.00412 0.01288 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03898 0.17191 0.27894 Alpha virt. eigenvalues -- 0.27956 0.28842 0.29390 0.34992 0.36062 Alpha virt. eigenvalues -- 0.39368 0.41896 0.44265 0.47139 0.49040 Alpha virt. eigenvalues -- 0.51999 0.52643 0.54756 0.57855 0.58817 Alpha virt. eigenvalues -- 0.60938 0.61922 0.63653 0.64204 0.66894 Alpha virt. eigenvalues -- 0.68194 0.68249 0.69544 0.71479 0.72656 Alpha virt. eigenvalues -- 0.73281 0.74518 0.77622 0.77827 0.80150 Alpha virt. eigenvalues -- 0.81860 0.82387 0.99766 1.02748 1.09796 Alpha virt. eigenvalues -- 1.24650 1.25279 1.26099 1.26316 1.29060 Alpha virt. eigenvalues -- 1.30688 1.34489 1.37107 1.45168 1.52358 Alpha virt. eigenvalues -- 1.55027 1.60003 1.60935 1.61380 1.63368 Alpha virt. eigenvalues -- 1.65749 1.66707 1.68695 1.68961 1.76402 Alpha virt. eigenvalues -- 1.77189 1.81554 1.82006 1.82652 1.83826 Alpha virt. eigenvalues -- 1.86024 1.86802 1.89080 1.89091 1.90516 Alpha virt. eigenvalues -- 1.90878 1.92030 1.94659 1.97166 2.07533 Alpha virt. eigenvalues -- 2.10269 2.11242 2.16833 2.20411 2.21353 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40796 2.43288 2.43652 Alpha virt. eigenvalues -- 2.45539 2.46557 2.47907 2.49433 2.53353 Alpha virt. eigenvalues -- 2.61612 2.65559 2.67042 2.67457 2.71160 Alpha virt. eigenvalues -- 2.71234 2.73172 2.76833 2.80026 2.94405 Alpha virt. eigenvalues -- 2.99817 3.03130 3.03353 3.15002 3.19425 Alpha virt. eigenvalues -- 3.20228 3.21976 3.22347 3.23270 3.29892 Alpha virt. eigenvalues -- 3.31099 3.90476 3.97321 4.09730 4.30693 Alpha virt. eigenvalues -- 4.32287 4.33553 4.54453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953243 0.388583 0.387882 0.389951 -0.043497 -0.003010 2 H 0.388583 0.497757 -0.021637 -0.022777 -0.002726 -0.000379 3 H 0.387882 -0.021637 0.469134 -0.020524 0.003514 -0.000007 4 H 0.389951 -0.022777 -0.020524 0.490783 -0.002939 0.002965 5 C -0.043497 -0.002726 0.003514 -0.002939 4.926259 0.391923 6 H -0.003010 -0.000379 -0.000007 0.002965 0.391923 0.488276 7 H 0.003737 0.000012 -0.000174 0.000032 0.389372 -0.022246 8 H -0.002931 0.003107 0.000025 -0.000404 0.389367 -0.022247 9 C -0.044239 0.003662 -0.002680 -0.003286 -0.043502 -0.003009 10 H -0.002682 0.000029 0.002657 -0.000363 0.003514 -0.000007 11 H 0.003663 -0.000188 0.000029 0.000030 -0.002728 -0.000379 12 H -0.003288 0.000030 -0.000363 0.003277 -0.002940 0.002966 13 C -0.042354 -0.001303 -0.006128 0.003877 -0.045876 0.003615 14 H -0.002917 0.003118 -0.000257 -0.000047 -0.002245 -0.000018 15 H 0.003578 0.000015 0.000103 -0.000144 -0.002246 -0.000018 16 N 0.229808 -0.029743 -0.027980 -0.028149 0.234974 -0.028042 17 C -0.005731 -0.001204 0.009693 0.000177 0.004182 -0.000216 18 N -0.001588 -0.000019 0.002231 0.000025 -0.000043 0.000000 7 8 9 10 11 12 1 C 0.003737 -0.002931 -0.044239 -0.002682 0.003663 -0.003288 2 H 0.000012 0.003107 0.003662 0.000029 -0.000188 0.000030 3 H -0.000174 0.000025 -0.002680 0.002657 0.000029 -0.000363 4 H 0.000032 -0.000404 -0.003286 -0.000363 0.000030 0.003277 5 C 0.389372 0.389367 -0.043502 0.003514 -0.002728 -0.002940 6 H -0.022246 -0.022247 -0.003009 -0.000007 -0.000379 0.002966 7 H 0.495936 -0.023096 -0.002931 0.000025 0.003108 -0.000404 8 H -0.023096 0.495944 0.003737 -0.000174 0.000012 0.000032 9 C -0.002931 0.003737 4.953262 0.387882 0.388587 0.389947 10 H 0.000025 -0.000174 0.387882 0.469148 -0.021644 -0.020521 11 H 0.003108 0.000012 0.388587 -0.021644 0.497766 -0.022778 12 H -0.000404 0.000032 0.389947 -0.020521 -0.022778 0.490795 13 C -0.003096 -0.003100 -0.042358 -0.006125 -0.001307 0.003878 14 H -0.000471 0.003455 0.003579 0.000103 0.000016 -0.000144 15 H 0.003453 -0.000470 -0.002918 -0.000257 0.003120 -0.000047 16 N -0.028729 -0.028726 0.229815 -0.027977 -0.029746 -0.028152 17 C 0.000126 0.000126 -0.005728 0.009687 -0.001202 0.000176 18 N 0.000001 0.000001 -0.001585 0.002228 -0.000019 0.000025 13 14 15 16 17 18 1 C -0.042354 -0.002917 0.003578 0.229808 -0.005731 -0.001588 2 H -0.001303 0.003118 0.000015 -0.029743 -0.001204 -0.000019 3 H -0.006128 -0.000257 0.000103 -0.027980 0.009693 0.002231 4 H 0.003877 -0.000047 -0.000144 -0.028149 0.000177 0.000025 5 C -0.045876 -0.002245 -0.002246 0.234974 0.004182 -0.000043 6 H 0.003615 -0.000018 -0.000018 -0.028042 -0.000216 0.000000 7 H -0.003096 -0.000471 0.003453 -0.028729 0.000126 0.000001 8 H -0.003100 0.003455 -0.000470 -0.028726 0.000126 0.000001 9 C -0.042358 0.003579 -0.002918 0.229815 -0.005728 -0.001585 10 H -0.006125 0.000103 -0.000257 -0.027977 0.009687 0.002228 11 H -0.001307 0.000016 0.003120 -0.029746 -0.001202 -0.000019 12 H 0.003878 -0.000144 -0.000047 -0.028152 0.000176 0.000025 13 C 5.056407 0.386243 0.386230 0.221254 0.258853 -0.080165 14 H 0.386243 0.471656 -0.020935 -0.031020 -0.029253 -0.000374 15 H 0.386230 -0.020935 0.471663 -0.031019 -0.029251 -0.000373 16 N 0.221254 -0.031020 -0.031019 6.853245 -0.037561 -0.001098 17 C 0.258853 -0.029253 -0.029251 -0.037561 4.680746 0.792239 18 N -0.080165 -0.000374 -0.000373 -0.001098 0.792239 6.683003 Mulliken charges: 1 1 C -0.208210 2 H 0.183663 3 H 0.204479 4 H 0.187516 5 C -0.194361 6 H 0.189832 7 H 0.185346 8 H 0.185342 9 C -0.208236 10 H 0.204477 11 H 0.183661 12 H 0.187512 13 C -0.088543 14 H 0.219512 15 H 0.219515 16 N -0.411155 17 C 0.354140 18 N -0.394490 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367449 5 C 0.366159 9 C 0.367413 13 C 0.350484 16 N -0.411155 17 C 0.354140 18 N -0.394490 APT charges: 1 1 C 0.163494 2 H 0.053177 3 H 0.072409 4 H 0.059271 5 C 0.196330 6 H 0.057174 7 H 0.054125 8 H 0.054121 9 C 0.163473 10 H 0.072401 11 H 0.053165 12 H 0.059269 13 C 0.364585 14 H 0.057253 15 H 0.057256 16 N -0.362083 17 C -0.058197 18 N -0.117224 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.348351 5 C 0.361749 9 C 0.348309 13 C 0.479094 16 N -0.362083 17 C -0.058197 18 N -0.117224 Electronic spatial extent (au): = 802.1729 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6746 Y= 1.0109 Z= -0.0006 Tot= 5.7640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9013 YY= -33.6703 ZZ= -34.6167 XY= 1.8531 XZ= -0.0006 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5052 YY= 2.7258 ZZ= 1.7794 XY= 1.8531 XZ= -0.0006 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.0441 YYY= 1.2380 ZZZ= 0.0022 XYY= -5.5351 XXY= 5.1586 XXZ= -0.0034 XZZ= -5.7464 YZZ= -0.9991 YYZ= -0.0024 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.1507 YYYY= -189.5927 ZZZZ= -178.0722 XXXY= 9.8049 XXXZ= -0.0016 YYYX= 3.1035 YYYZ= 0.0130 ZZZX= -0.0007 ZZZY= -0.0089 XXYY= -126.8829 XXZZ= -134.7230 YYZZ= -55.9455 XXYZ= -0.0069 YYXZ= -0.0011 ZZXY= 0.0564 N-N= 3.159074181546D+02 E-N=-1.330073800669D+03 KE= 3.033942662539D+02 Exact polarizability: 70.475 -4.180 54.502 0.003 -0.001 52.336 Approx polarizability: 102.548 -12.619 79.846 0.007 -0.003 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 --- -1.6870 -0.0007 0.0003 0.0007 7.4235 9.3788 Low frequencies --- 91.8793 154.1955 210.7106 Diagonal vibrational polarizability: 6.5917815 7.1757549 21.1769677 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 -- 91.8732 154.1955 210.7104 Red. masses -- 3.0491 5.3764 1.0735 Frc consts -- 0.0152 0.0753 0.0281 IR Inten -- 6.1544 8.5336 0.3918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.01 -0.07 -0.19 -0.08 0.01 -0.02 0.01 -0.01 2 1 -0.37 0.01 -0.05 -0.10 -0.08 0.00 0.28 0.05 -0.01 3 1 -0.10 0.10 -0.24 -0.26 -0.21 0.01 -0.16 -0.23 0.12 4 1 -0.08 -0.07 0.08 -0.29 0.04 0.01 -0.21 0.22 -0.17 5 6 0.00 0.00 0.12 0.05 0.13 0.00 0.00 0.00 0.03 6 1 0.00 0.00 0.10 -0.06 0.26 0.00 0.00 0.00 0.40 7 1 0.06 -0.09 0.19 0.15 0.14 0.00 0.17 0.26 -0.15 8 1 -0.06 0.09 0.19 0.15 0.14 0.00 -0.17 -0.26 -0.15 9 6 0.15 -0.01 -0.07 -0.19 -0.08 -0.01 0.02 -0.01 -0.01 10 1 0.10 -0.10 -0.24 -0.26 -0.21 -0.01 0.16 0.23 0.12 11 1 0.37 -0.01 -0.05 -0.10 -0.08 0.00 -0.28 -0.05 -0.01 12 1 0.08 0.07 0.08 -0.29 0.04 -0.01 0.21 -0.22 -0.17 13 6 0.00 0.00 -0.19 0.04 -0.17 0.00 0.00 0.00 -0.02 14 1 0.04 -0.16 -0.31 0.07 -0.16 0.00 -0.02 0.01 0.00 15 1 -0.04 0.16 -0.31 0.07 -0.16 0.00 0.02 -0.01 0.00 16 7 0.00 0.00 -0.05 -0.06 -0.06 0.00 0.00 0.00 -0.01 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 -- 283.6677 285.3087 327.7622 Red. masses -- 1.0429 1.0464 2.9794 Frc consts -- 0.0494 0.0502 0.1886 IR Inten -- 0.0885 0.0615 0.7267 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.02 -0.01 0.00 0.00 0.16 -0.08 2 1 -0.27 -0.01 0.00 0.41 0.02 0.00 0.09 0.29 0.01 3 1 0.12 0.21 -0.15 -0.14 -0.30 0.21 -0.02 0.12 -0.10 4 1 0.16 -0.17 0.12 -0.20 0.24 -0.19 -0.03 0.19 -0.24 5 6 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.16 -0.17 0.00 6 1 0.00 0.00 0.43 0.00 0.00 0.02 0.00 -0.35 0.00 7 1 0.18 0.34 -0.25 0.02 0.01 -0.01 -0.30 -0.18 0.00 8 1 -0.18 -0.34 -0.25 0.00 -0.03 -0.01 -0.30 -0.19 0.00 9 6 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.16 0.08 10 1 -0.10 -0.18 -0.12 -0.16 -0.32 -0.23 -0.02 0.12 0.10 11 1 0.22 0.01 0.00 0.44 0.02 0.00 0.09 0.29 -0.01 12 1 -0.14 0.14 0.10 -0.22 0.26 0.20 -0.03 0.19 0.24 13 6 0.00 0.00 0.04 -0.02 0.01 0.00 0.05 -0.06 0.00 14 1 0.01 0.03 0.06 -0.03 0.01 0.00 0.13 -0.04 0.00 15 1 -0.01 -0.04 0.06 -0.03 0.01 0.00 0.13 -0.04 0.00 16 7 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.03 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 -- 352.1659 378.2956 416.7792 Red. masses -- 2.8495 2.6854 3.5570 Frc consts -- 0.2082 0.2264 0.3640 IR Inten -- 0.0361 0.0468 0.3639 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.04 0.02 -0.05 0.00 0.02 0.16 0.01 -0.01 2 1 0.20 0.06 0.03 -0.13 -0.01 0.02 0.22 0.03 0.00 3 1 0.28 0.19 0.10 -0.04 0.01 -0.05 0.24 0.16 0.13 4 1 0.31 -0.09 -0.10 -0.04 -0.02 0.09 0.27 -0.11 -0.16 5 6 0.00 0.00 0.16 0.00 0.00 -0.08 0.01 0.16 0.00 6 1 0.00 0.00 0.26 0.00 0.00 -0.18 -0.13 0.33 0.00 7 1 0.13 -0.02 0.18 -0.10 -0.01 -0.07 0.15 0.18 0.00 8 1 -0.13 0.02 0.18 0.10 0.01 -0.07 0.15 0.18 0.00 9 6 -0.19 -0.04 0.02 0.05 0.00 0.02 0.16 0.01 0.01 10 1 -0.28 -0.19 0.10 0.04 -0.01 -0.05 0.24 0.16 -0.13 11 1 -0.20 -0.06 0.03 0.13 0.01 0.02 0.22 0.03 0.00 12 1 -0.31 0.09 -0.10 0.04 0.02 0.09 0.27 -0.11 0.16 13 6 0.00 0.00 -0.13 0.00 0.00 0.10 -0.12 -0.11 0.00 14 1 -0.12 -0.09 -0.18 -0.22 0.38 0.41 -0.03 -0.10 0.00 15 1 0.12 0.09 -0.18 0.22 -0.38 0.41 -0.03 -0.10 0.00 16 7 0.00 0.00 0.03 0.00 0.00 0.01 -0.08 -0.02 0.00 17 6 0.00 0.00 -0.20 0.00 0.00 -0.32 -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 -- 435.4660 442.9115 570.7470 Red. masses -- 2.6565 2.2901 4.0979 Frc consts -- 0.2968 0.2647 0.7865 IR Inten -- 0.9260 0.0322 1.7421 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.18 -0.03 0.15 0.09 -0.05 0.03 0.07 2 1 0.08 -0.28 0.01 -0.05 0.28 0.18 -0.17 -0.05 0.02 3 1 0.04 -0.03 0.38 -0.04 0.14 -0.04 -0.14 -0.13 -0.09 4 1 0.06 -0.08 0.30 -0.03 0.16 -0.01 -0.15 0.16 0.31 5 6 -0.17 0.02 0.00 0.00 0.00 -0.14 0.22 -0.15 0.00 6 1 -0.06 -0.11 0.00 0.00 0.00 -0.24 0.32 -0.26 0.00 7 1 -0.26 0.01 0.01 -0.20 0.14 -0.26 0.10 -0.16 0.00 8 1 -0.26 0.00 -0.01 0.20 -0.14 -0.25 0.10 -0.16 0.00 9 6 0.03 -0.05 -0.18 0.03 -0.15 0.09 -0.05 0.03 -0.07 10 1 0.04 -0.03 -0.38 0.04 -0.14 -0.04 -0.14 -0.13 0.09 11 1 0.08 -0.29 -0.01 0.05 -0.28 0.18 -0.17 -0.05 -0.02 12 1 0.06 -0.08 -0.30 0.03 -0.16 -0.01 -0.15 0.16 -0.31 13 6 0.06 0.06 0.00 0.00 0.00 -0.08 0.02 0.11 0.00 14 1 0.14 0.07 -0.01 -0.05 -0.25 -0.25 0.11 0.11 -0.02 15 1 0.14 0.07 0.01 0.05 0.25 -0.25 0.11 0.11 0.02 16 7 -0.05 0.15 0.00 0.00 0.00 0.15 0.19 0.09 0.00 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 -- 745.7008 895.3517 911.6160 Red. masses -- 4.2055 3.2322 2.6636 Frc consts -- 1.3778 1.5267 1.3042 IR Inten -- 0.2538 28.0570 19.5157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.16 0.23 -0.05 0.01 0.05 -0.01 0.13 0.14 2 1 0.02 0.18 0.25 0.09 0.10 0.10 0.02 -0.07 -0.01 3 1 0.00 0.19 0.23 0.05 0.20 0.21 -0.03 0.11 0.21 4 1 0.03 0.11 0.12 0.08 -0.16 -0.27 0.03 0.07 0.16 5 6 0.13 -0.08 0.00 0.14 -0.13 0.00 0.00 0.00 -0.05 6 1 0.13 -0.08 0.00 -0.17 0.22 0.00 0.00 0.00 0.08 7 1 0.13 -0.09 0.00 0.32 -0.07 -0.03 0.23 -0.15 0.07 8 1 0.13 -0.09 0.00 0.32 -0.07 0.03 -0.23 0.15 0.07 9 6 -0.01 0.16 -0.23 -0.05 0.01 -0.05 0.01 -0.13 0.14 10 1 0.00 0.19 -0.23 0.05 0.20 -0.21 0.02 -0.11 0.21 11 1 0.02 0.18 -0.25 0.09 0.10 -0.10 -0.03 0.07 -0.01 12 1 0.03 0.11 -0.12 0.08 -0.16 0.27 -0.03 -0.07 0.16 13 6 -0.14 -0.27 0.00 0.06 0.25 0.00 0.00 0.00 -0.14 14 1 -0.21 -0.25 0.03 0.00 0.19 -0.04 0.09 0.46 0.17 15 1 -0.22 -0.25 -0.02 0.00 0.19 0.04 -0.09 -0.46 0.17 16 7 -0.03 -0.05 0.00 -0.23 -0.11 0.00 0.00 0.00 -0.21 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 -- 963.1472 990.3500 1008.2026 Red. masses -- 2.8941 2.9510 1.5834 Frc consts -- 1.5818 1.7053 0.9483 IR Inten -- 14.4452 20.2868 2.1637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.12 -0.04 -0.01 -0.02 0.02 0.06 0.02 2 1 0.09 -0.26 -0.30 0.10 -0.05 -0.06 -0.06 -0.18 -0.15 3 1 0.03 0.10 0.28 0.05 0.15 0.21 -0.06 -0.09 0.05 4 1 0.06 -0.12 0.02 0.09 -0.16 -0.16 -0.03 0.12 0.28 5 6 0.18 -0.04 0.00 0.06 -0.02 0.00 0.00 0.00 -0.04 6 1 0.38 -0.26 0.00 0.18 -0.15 0.00 0.00 0.00 0.11 7 1 -0.11 -0.07 0.00 -0.09 -0.05 0.01 0.19 -0.13 0.06 8 1 -0.11 -0.07 0.00 -0.09 -0.05 -0.01 -0.19 0.13 0.06 9 6 -0.03 -0.02 0.12 -0.04 -0.01 0.02 -0.02 -0.06 0.02 10 1 0.04 0.10 -0.28 0.05 0.15 -0.21 0.06 0.09 0.05 11 1 0.09 -0.26 0.30 0.10 -0.05 0.06 0.06 0.18 -0.15 12 1 0.06 -0.12 -0.02 0.09 -0.16 0.16 0.03 -0.12 0.28 13 6 -0.17 -0.04 0.00 0.28 -0.16 0.00 0.00 0.00 0.16 14 1 -0.16 0.01 0.03 0.46 -0.12 0.00 0.12 -0.45 -0.17 15 1 -0.16 0.00 -0.03 0.47 -0.12 0.00 -0.12 0.45 -0.18 16 7 -0.10 0.22 0.00 -0.10 0.04 0.00 0.00 0.00 -0.09 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 -- 1077.6666 1139.5912 1139.7116 Red. masses -- 1.1928 1.3171 1.3261 Frc consts -- 0.8162 1.0078 1.0149 IR Inten -- 0.0085 0.2003 0.9746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.04 0.09 0.04 -0.04 -0.01 -0.03 0.03 2 1 0.11 -0.26 -0.27 -0.18 -0.17 -0.17 0.03 0.14 0.15 3 1 0.00 0.12 0.36 -0.09 -0.28 -0.15 0.03 0.04 -0.08 4 1 0.10 -0.11 0.09 -0.09 0.27 0.44 0.00 -0.06 -0.17 5 6 0.00 0.00 0.08 -0.01 -0.03 0.02 0.04 0.11 0.01 6 1 0.00 0.00 -0.18 -0.11 0.08 -0.04 0.44 -0.34 -0.01 7 1 -0.30 0.23 -0.10 0.02 0.06 -0.04 -0.36 -0.01 0.07 8 1 0.30 -0.23 -0.10 0.15 -0.05 0.00 -0.33 -0.04 -0.08 9 6 0.04 -0.05 -0.04 -0.07 -0.02 -0.02 -0.05 -0.05 -0.05 10 1 0.00 -0.12 0.36 0.06 0.23 -0.16 0.07 0.17 0.00 11 1 -0.11 0.26 -0.27 0.14 0.09 -0.08 0.11 0.20 -0.21 12 1 -0.10 0.11 0.09 0.08 -0.21 0.31 0.05 -0.18 0.35 13 6 0.00 0.00 0.00 0.00 -0.01 -0.07 0.00 0.04 -0.02 14 1 0.00 -0.01 0.00 -0.24 0.11 0.05 -0.20 0.04 0.01 15 1 0.00 0.01 0.00 0.31 -0.11 0.05 -0.06 -0.02 0.02 16 7 0.00 0.00 0.00 -0.01 0.01 0.05 0.03 -0.04 0.01 17 6 0.00 0.00 0.00 0.00 0.01 0.05 -0.01 -0.02 0.01 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 -- 1221.8935 1259.4119 1295.6900 Red. masses -- 1.2964 1.8139 1.9422 Frc consts -- 1.1404 1.6951 1.9211 IR Inten -- 0.0167 1.1202 0.3104 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.04 -0.06 0.09 -0.03 -0.09 -0.05 0.01 2 1 -0.09 0.08 0.11 0.16 -0.27 -0.32 0.24 0.13 0.11 3 1 -0.01 -0.11 -0.20 -0.06 0.09 0.35 0.10 0.28 0.08 4 1 -0.06 0.12 0.02 0.17 -0.17 0.13 0.05 -0.23 -0.28 5 6 0.00 0.00 0.10 -0.04 0.04 0.00 -0.07 -0.07 0.00 6 1 0.00 0.00 -0.19 0.02 -0.04 0.00 -0.28 0.17 0.00 7 1 -0.28 0.24 -0.08 -0.02 -0.01 0.03 0.26 0.09 -0.09 8 1 0.28 -0.24 -0.08 -0.02 -0.01 -0.03 0.26 0.09 0.09 9 6 -0.05 0.01 0.04 -0.06 0.09 0.03 -0.09 -0.05 -0.01 10 1 0.01 0.11 -0.20 -0.06 0.09 -0.35 0.10 0.28 -0.08 11 1 0.09 -0.08 0.11 0.16 -0.27 0.32 0.24 0.13 -0.12 12 1 0.06 -0.12 0.02 0.17 -0.17 -0.13 0.05 -0.23 0.29 13 6 0.00 0.00 0.01 0.05 0.04 0.00 -0.04 -0.03 0.00 14 1 0.48 0.06 -0.02 -0.23 -0.06 -0.02 0.03 0.04 0.04 15 1 -0.48 -0.06 -0.02 -0.23 -0.06 0.02 0.03 0.04 -0.04 16 7 0.00 0.00 -0.08 0.11 -0.14 0.00 0.17 0.12 0.00 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 -- 1332.9120 1394.9787 1453.8447 Red. masses -- 1.4947 1.3785 1.1412 Frc consts -- 1.5647 1.5805 1.4211 IR Inten -- 3.3824 7.8193 8.3798 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.06 -0.01 0.01 -0.01 0.00 -0.05 -0.06 2 1 -0.01 -0.04 -0.09 0.04 0.01 -0.01 -0.02 0.34 0.23 3 1 -0.03 -0.05 0.14 -0.01 0.01 0.08 0.13 0.20 0.34 4 1 0.03 -0.01 0.16 0.03 -0.04 0.07 -0.16 0.17 0.34 5 6 0.00 0.00 -0.07 -0.02 0.04 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.23 0.15 -0.14 0.00 -0.01 0.01 -0.04 7 1 0.10 -0.17 0.06 0.06 -0.08 0.08 -0.02 0.02 -0.01 8 1 -0.10 0.17 0.06 0.06 -0.08 -0.08 -0.01 -0.02 0.00 9 6 -0.01 -0.01 -0.06 -0.01 0.01 0.01 0.00 0.04 -0.05 10 1 0.03 0.05 0.14 -0.01 0.01 -0.08 -0.13 -0.20 0.32 11 1 0.01 0.04 -0.09 0.04 0.01 0.01 0.02 -0.32 0.22 12 1 -0.03 0.01 0.16 0.03 -0.04 -0.07 0.15 -0.16 0.33 13 6 0.00 0.00 -0.04 -0.15 0.01 0.00 0.00 0.00 0.00 14 1 0.56 0.20 0.02 0.63 0.18 0.01 -0.03 -0.02 0.00 15 1 -0.56 -0.20 0.02 0.63 0.18 -0.01 0.04 0.02 -0.01 16 7 0.00 0.00 0.16 0.02 -0.08 0.00 0.00 0.00 -0.04 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 -- 1454.6412 1475.4699 1484.6019 Red. masses -- 1.1439 1.0918 1.0426 Frc consts -- 1.4261 1.4004 1.3540 IR Inten -- 8.3527 2.7447 0.2271 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.04 -0.01 0.00 -0.01 0.02 -0.02 0.02 2 1 -0.02 -0.19 -0.12 0.11 0.08 0.05 -0.28 -0.18 -0.09 3 1 -0.06 -0.10 -0.21 0.00 0.01 -0.03 0.12 0.18 0.13 4 1 0.06 -0.06 -0.22 0.01 -0.02 0.15 -0.21 0.25 -0.26 5 6 -0.07 0.04 0.00 -0.01 0.03 0.00 0.00 0.00 -0.03 6 1 0.28 -0.35 0.00 -0.01 0.02 0.00 0.00 0.00 0.38 7 1 0.42 -0.12 0.12 0.07 -0.21 0.16 -0.24 -0.10 0.03 8 1 0.42 -0.12 -0.12 0.07 -0.21 -0.16 0.24 0.10 0.03 9 6 0.00 0.02 -0.04 -0.01 0.00 0.01 -0.02 0.02 0.02 10 1 -0.07 -0.12 0.24 0.00 0.01 0.03 -0.12 -0.18 0.13 11 1 -0.01 -0.21 0.13 0.11 0.08 -0.05 0.28 0.18 -0.09 12 1 0.07 -0.07 0.25 0.01 -0.02 -0.15 0.21 -0.25 -0.26 13 6 0.01 0.00 0.00 0.04 -0.07 0.00 0.00 0.00 0.00 14 1 -0.06 -0.05 -0.03 -0.15 0.46 0.38 -0.01 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 7 -0.02 0.03 0.00 -0.02 0.00 0.00 0.00 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 -- 1495.1439 1495.8869 1502.5000 Red. masses -- 1.0602 1.0398 1.1346 Frc consts -- 1.3964 1.3708 1.5091 IR Inten -- 3.4208 0.3144 2.5467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.03 0.02 -0.01 0.00 -0.04 -0.04 2 1 0.20 -0.17 -0.12 -0.41 0.09 0.08 -0.03 0.14 0.09 3 1 0.06 0.13 -0.27 -0.15 -0.27 0.33 0.17 0.26 0.22 4 1 -0.05 0.04 -0.03 0.11 -0.11 -0.21 -0.21 0.22 0.19 5 6 0.04 0.02 0.00 0.00 0.00 0.01 -0.05 0.04 0.00 6 1 -0.26 0.33 0.00 0.00 0.01 -0.20 0.11 -0.15 0.00 7 1 -0.17 -0.35 0.24 0.12 0.04 -0.02 0.23 -0.20 0.17 8 1 -0.17 -0.35 -0.24 -0.13 -0.05 -0.02 0.23 -0.20 -0.17 9 6 -0.01 0.00 -0.03 -0.03 -0.02 -0.01 0.00 -0.04 0.04 10 1 0.06 0.12 0.26 0.15 0.28 0.34 0.17 0.26 -0.22 11 1 0.19 -0.17 0.12 0.41 -0.10 0.09 -0.03 0.14 -0.09 12 1 -0.04 0.04 0.04 -0.11 0.11 -0.21 -0.21 0.22 -0.20 13 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.03 0.00 14 1 0.05 -0.12 -0.09 -0.02 -0.01 0.00 -0.06 -0.18 -0.13 15 1 0.05 -0.12 0.09 0.02 0.01 0.00 -0.06 -0.18 0.13 16 7 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1518.9986 1520.3533 1532.5015 Red. masses -- 1.0526 1.0568 1.0569 Frc consts -- 1.4310 1.4393 1.4624 IR Inten -- 34.4751 46.6626 60.7383 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.02 0.00 -0.02 -0.01 -0.01 0.02 2 1 0.04 0.17 0.11 0.31 0.24 0.13 0.30 -0.13 -0.11 3 1 -0.12 -0.20 0.02 -0.11 -0.18 -0.15 0.14 0.25 -0.27 4 1 0.17 -0.19 0.10 0.20 -0.24 0.33 -0.14 0.15 0.16 5 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.01 -0.02 0.00 6 1 0.00 0.00 0.55 0.04 -0.05 0.00 0.15 -0.18 0.00 7 1 -0.39 -0.12 0.04 0.06 -0.02 0.02 0.01 0.28 -0.20 8 1 0.39 0.12 0.04 0.05 -0.02 -0.02 0.01 0.28 0.20 9 6 0.00 -0.02 -0.01 -0.02 0.00 0.02 -0.01 -0.01 -0.02 10 1 0.12 0.20 0.02 -0.11 -0.18 0.15 0.14 0.25 0.27 11 1 -0.04 -0.16 0.11 0.31 0.24 -0.13 0.30 -0.13 0.11 12 1 -0.17 0.19 0.10 0.20 -0.24 -0.33 -0.14 0.15 -0.16 13 6 0.00 0.00 0.01 0.00 0.02 0.00 0.01 0.00 0.00 14 1 -0.06 -0.02 0.00 -0.01 -0.18 -0.13 0.00 0.06 0.04 15 1 0.06 0.02 0.00 -0.01 -0.18 0.13 0.00 0.06 -0.04 16 7 0.00 0.00 -0.04 -0.03 0.03 0.00 -0.03 -0.04 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 37 38 39 A A A Frequencies -- 2384.4043 3087.1285 3089.2282 Red. masses -- 12.6091 1.0435 1.0412 Frc consts -- 42.2372 5.8592 5.8547 IR Inten -- 7.6431 0.7354 0.0770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 2 1 0.00 0.00 0.00 0.00 -0.03 0.04 -0.01 0.13 -0.17 3 1 0.00 0.00 0.00 -0.04 0.02 0.00 0.16 -0.09 0.00 4 1 0.00 0.00 0.00 0.04 0.03 0.00 -0.14 -0.12 0.01 5 6 0.00 0.00 0.00 0.03 -0.02 0.00 -0.02 0.01 0.00 6 1 0.00 0.00 0.00 -0.29 -0.27 0.00 0.21 0.19 0.00 7 1 0.00 0.00 0.00 -0.01 0.25 0.36 0.01 -0.16 -0.24 8 1 0.00 0.00 0.00 -0.01 0.25 -0.36 0.01 -0.16 0.24 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 -0.04 0.02 0.00 0.24 -0.13 -0.01 11 1 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.02 0.19 0.25 12 1 0.00 0.00 0.00 0.04 0.03 0.00 -0.22 -0.18 -0.01 13 6 -0.09 0.05 0.00 -0.01 0.04 0.00 -0.01 0.04 0.00 14 1 -0.04 0.04 0.01 0.05 -0.26 0.39 0.05 -0.24 0.36 15 1 -0.04 0.04 -0.01 0.05 -0.26 -0.39 0.05 -0.25 -0.37 16 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3089.6918 3096.2907 3144.3589 Red. masses -- 1.0303 1.0360 1.1090 Frc consts -- 5.7951 5.8516 6.4601 IR Inten -- 0.4395 0.3146 2.1392 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 2 1 0.03 -0.27 0.36 0.02 -0.21 0.28 0.00 -0.01 0.01 3 1 -0.36 0.20 -0.01 -0.28 0.16 0.00 0.01 -0.01 0.00 4 1 0.32 0.27 -0.02 0.24 0.20 -0.01 -0.01 -0.01 0.00 5 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 6 1 -0.03 -0.02 0.00 0.19 0.17 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.02 0.01 -0.16 -0.23 0.00 0.02 0.02 8 1 0.00 0.03 -0.04 0.01 -0.16 0.23 0.00 -0.02 0.02 9 6 0.00 0.02 -0.03 0.00 -0.01 0.02 0.00 0.00 0.00 10 1 0.32 -0.18 -0.01 -0.27 0.15 0.00 -0.01 0.01 0.00 11 1 -0.03 0.24 0.32 0.02 -0.20 -0.27 0.00 0.01 0.01 12 1 -0.29 -0.24 -0.01 0.24 0.20 0.01 0.01 0.01 0.00 13 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.10 14 1 -0.01 0.04 -0.05 0.03 -0.15 0.21 -0.08 0.40 -0.57 15 1 0.00 0.02 0.04 0.03 -0.15 -0.22 0.08 -0.40 -0.57 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3189.2927 3191.6804 3192.5167 Red. masses -- 1.1093 1.1099 1.1092 Frc consts -- 6.6480 6.6612 6.6609 IR Inten -- 0.0016 0.0759 0.1614 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.01 0.04 -0.02 0.01 0.05 -0.03 2 1 -0.02 0.20 -0.27 0.02 -0.21 0.28 0.03 -0.27 0.37 3 1 -0.12 0.06 0.00 0.10 -0.05 0.00 0.12 -0.06 0.00 4 1 0.19 0.16 -0.01 -0.22 -0.18 0.01 -0.28 -0.23 0.01 5 6 0.00 0.00 -0.08 -0.03 -0.05 0.00 0.00 0.00 -0.06 6 1 -0.01 -0.01 -0.01 0.41 0.37 0.00 0.03 0.03 -0.01 7 1 -0.02 0.31 0.45 -0.01 0.12 0.19 -0.01 0.26 0.37 8 1 0.02 -0.32 0.46 -0.01 0.15 -0.24 0.01 -0.24 0.34 9 6 0.01 0.03 0.02 0.01 0.05 0.03 -0.01 -0.04 -0.03 10 1 0.11 -0.06 0.00 0.10 -0.05 0.00 -0.08 0.04 0.00 11 1 0.02 -0.20 -0.26 0.03 -0.26 -0.35 -0.03 0.23 0.31 12 1 -0.19 -0.16 -0.01 -0.29 -0.23 -0.01 0.24 0.19 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 15 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.03 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3195.9810 3197.3757 3201.3348 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6727 6.6852 6.6981 IR Inten -- 0.0353 0.0040 0.3486 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.03 0.06 -0.01 0.01 -0.07 0.00 0.00 2 1 -0.02 0.22 -0.30 0.00 0.08 -0.10 -0.01 -0.04 0.05 3 1 -0.23 0.12 0.00 -0.45 0.26 -0.01 0.48 -0.28 0.01 4 1 0.14 0.11 0.00 -0.28 -0.24 0.02 0.36 0.31 -0.02 5 6 -0.04 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 6 1 0.44 0.40 0.00 0.01 0.01 0.00 0.13 0.11 0.00 7 1 -0.02 0.16 0.24 0.00 -0.02 -0.02 0.00 0.04 0.06 8 1 -0.01 0.15 -0.22 0.00 0.02 -0.03 0.00 0.03 -0.06 9 6 0.01 -0.04 -0.03 -0.07 0.01 0.01 -0.06 0.00 0.00 10 1 -0.22 0.11 0.00 0.52 -0.30 -0.01 0.42 -0.24 -0.01 11 1 -0.03 0.23 0.30 0.00 -0.09 -0.12 0.00 -0.03 -0.04 12 1 0.15 0.12 0.00 0.32 0.27 0.02 0.31 0.27 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.01 0.00 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 7 and mass 14.00307 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 99.09222 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.159751027.445191037.32977 X 1.00000 -0.00313 0.00000 Y 0.00313 1.00000 -0.00003 Z 0.00000 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21484 0.08430 0.08350 Rotational constants (GHZ): 4.47649 1.75653 1.73980 Zero-point vibrational energy 426584.3 (Joules/Mol) 101.95610 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 132.18 221.85 303.16 408.13 410.50 (Kelvin) 471.58 506.69 544.28 599.65 626.54 637.25 821.18 1072.90 1288.21 1311.61 1385.75 1424.89 1450.58 1550.52 1639.62 1639.79 1758.03 1812.01 1864.21 1917.76 2007.06 2091.76 2092.90 2122.87 2136.01 2151.18 2152.24 2161.76 2185.50 2187.45 2204.93 3430.62 4441.68 4444.70 4445.37 4454.87 4524.03 4588.68 4592.11 4593.31 4598.30 4600.30 4606.00 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= 0.130632 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= -306.263131 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.122 30.279 86.338 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.345 24.317 19.093 Vibration 1 0.602 1.955 3.620 Vibration 2 0.620 1.898 2.620 Vibration 3 0.643 1.824 2.038 Vibration 4 0.682 1.704 1.511 Vibration 5 0.683 1.701 1.502 Vibration 6 0.711 1.620 1.271 Vibration 7 0.729 1.571 1.156 Vibration 8 0.749 1.516 1.046 Vibration 9 0.780 1.434 0.903 Vibration 10 0.796 1.393 0.841 Vibration 11 0.803 1.377 0.818 Vibration 12 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.819242D-60 -60.086588 -138.354481 Total V=0 0.444289D+15 14.647666 33.727497 Vib (Bot) 0.900482D-73 -73.045525 -168.193537 Vib (Bot) 1 0.223719D+01 0.349702 0.805219 Vib (Bot) 2 0.131340D+01 0.118397 0.272619 Vib (Bot) 3 0.942335D+00 -0.025795 -0.059395 Vib (Bot) 4 0.676453D+00 -0.169762 -0.390892 Vib (Bot) 5 0.671972D+00 -0.172649 -0.397539 Vib (Bot) 6 0.570849D+00 -0.243479 -0.560630 Vib (Bot) 7 0.523162D+00 -0.281364 -0.647865 Vib (Bot) 8 0.478517D+00 -0.320103 -0.737064 Vib (Bot) 9 0.422336D+00 -0.374342 -0.861955 Vib (Bot) 10 0.398408D+00 -0.399672 -0.920278 Vib (Bot) 11 0.389400D+00 -0.409604 -0.943147 Vib (Bot) 12 0.269457D+00 -0.569510 -1.311346 Vib (V=0) 0.488347D+02 1.688729 3.888441 Vib (V=0) 1 0.279238D+01 0.445974 1.026894 Vib (V=0) 2 0.190535D+01 0.279976 0.644668 Vib (V=0) 3 0.156677D+01 0.195005 0.449015 Vib (V=0) 4 0.134118D+01 0.127488 0.293552 Vib (V=0) 5 0.133758D+01 0.126321 0.290865 Vib (V=0) 6 0.125886D+01 0.099977 0.230207 Vib (V=0) 7 0.122367D+01 0.087664 0.201854 Vib (V=0) 8 0.119208D+01 0.076306 0.175702 Vib (V=0) 9 0.115450D+01 0.062393 0.143665 Vib (V=0) 10 0.113932D+01 0.056645 0.130431 Vib (V=0) 11 0.113374D+01 0.054515 0.125526 Vib (V=0) 12 0.106799D+01 0.028565 0.065774 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234651D+06 5.370423 12.365855 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038539 0.000060391 -0.000004271 2 1 -0.000011633 -0.000019664 -0.000021444 3 1 -0.000022602 -0.000007436 -0.000000360 4 1 0.000018154 -0.000018936 0.000003804 5 6 0.000021124 -0.000093259 0.000023864 6 1 -0.000023381 0.000016554 -0.000002545 7 1 -0.000001529 0.000034939 -0.000050182 8 1 -0.000005843 0.000019345 0.000027043 9 6 0.000049886 -0.000027217 -0.000018055 10 1 0.000003226 0.000006561 0.000015069 11 1 -0.000004546 0.000003534 -0.000001929 12 1 -0.000024569 0.000011924 -0.000001452 13 6 0.000020787 0.000015950 -0.000035979 14 1 0.000000547 0.000009635 0.000024143 15 1 0.000000072 -0.000015579 0.000013929 16 7 -0.000033684 0.000004196 0.000029233 17 6 -0.000092014 -0.000041757 -0.000000031 18 7 0.000067467 0.000040821 -0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093259 RMS 0.000030115 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 0.00330 0.00614 Eigenvalues --- 0.01020 0.01211 0.01567 0.01714 0.02435 Eigenvalues --- 0.02929 0.05334 0.06356 0.06417 0.06552 Eigenvalues --- 0.06725 0.06891 0.07503 0.08051 0.08656 Eigenvalues --- 0.10275 0.10834 0.11017 0.11029 0.11911 Eigenvalues --- 0.12748 0.12766 0.15819 0.18586 0.19352 Eigenvalues --- 0.19883 0.22990 0.39730 0.42181 0.42487 Eigenvalues --- 0.55541 0.62375 0.65420 0.65716 0.76041 Eigenvalues --- 0.77867 0.83252 0.87282 0.90318 0.91538 Eigenvalues --- 0.93378 0.94005 2.74518 Angle between quadratic step and forces= 81.18 degrees. Linear search not attempted -- first point. TrRot= -0.000013 0.000049 -0.000056 -0.000012 -0.000022 -0.000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.10662 0.00004 0.00000 0.00034 0.00023 1.10686 Y1 -1.67600 0.00006 0.00000 0.00001 0.00003 -1.67597 Z1 2.33854 0.00000 0.00000 -0.00001 -0.00004 2.33850 X2 1.24023 -0.00001 0.00000 -0.00031 -0.00043 1.23980 Y2 -0.47281 -0.00002 0.00000 -0.00005 -0.00003 -0.47284 Z2 4.00622 -0.00002 0.00000 -0.00001 -0.00004 4.00618 X3 -0.68578 -0.00002 0.00000 0.00053 0.00040 -0.68538 Y3 -2.68946 -0.00001 0.00000 -0.00048 -0.00041 -2.68987 Z3 2.33098 0.00000 0.00000 -0.00012 -0.00019 2.33078 X4 2.67774 0.00002 0.00000 0.00070 0.00057 2.67831 Y4 -3.00655 -0.00002 0.00000 0.00032 0.00031 -3.00625 Z4 2.29828 0.00000 0.00000 0.00024 0.00024 2.29853 X5 3.73202 0.00002 0.00000 -0.00005 -0.00003 3.73199 Y5 1.39689 -0.00009 0.00000 -0.00007 -0.00012 1.39677 Z5 0.00038 0.00002 0.00000 -0.00009 -0.00006 0.00032 X6 5.27536 -0.00002 0.00000 -0.00010 -0.00011 5.27524 Y6 0.03345 0.00002 0.00000 0.00001 -0.00008 0.03337 Z6 0.00076 0.00000 0.00000 -0.00027 -0.00021 0.00054 X7 3.83085 0.00000 0.00000 -0.00026 -0.00017 3.83068 Y7 2.56965 0.00003 0.00000 0.00009 0.00005 2.56970 Z7 -1.69074 -0.00005 0.00000 -0.00020 -0.00017 -1.69091 X8 3.83029 -0.00001 0.00000 -0.00002 -0.00001 3.83028 Y8 2.56984 0.00002 0.00000 0.00001 -0.00004 2.56980 Z8 1.69149 0.00003 0.00000 -0.00003 0.00000 1.69149 X9 1.10738 0.00005 0.00000 0.00005 0.00004 1.10742 Y9 -1.67600 -0.00003 0.00000 -0.00015 -0.00013 -1.67613 Z9 -2.33835 -0.00002 0.00000 0.00009 0.00005 -2.33829 X10 -0.68503 0.00000 0.00000 0.00023 0.00021 -0.68482 Y10 -2.68965 0.00001 0.00000 -0.00045 -0.00039 -2.69003 Z10 -2.33154 0.00002 0.00000 0.00067 0.00060 -2.33095 X11 1.24136 0.00000 0.00000 -0.00065 -0.00058 1.24078 Y11 -0.47300 0.00000 0.00000 -0.00014 -0.00012 -0.47312 Z11 -4.00603 0.00000 0.00000 0.00003 0.00001 -4.00603 X12 2.67869 -0.00002 0.00000 0.00021 0.00018 2.67886 Y12 -3.00655 0.00001 0.00000 0.00016 0.00014 -3.00641 Z12 -2.29772 0.00000 0.00000 -0.00013 -0.00013 -2.29785 X13 -0.88496 0.00002 0.00000 0.00000 0.00003 -0.88493 Y13 1.89332 0.00002 0.00000 -0.00005 0.00002 1.89333 Z13 -0.00038 -0.00004 0.00000 0.00019 0.00011 -0.00026 X14 -0.66859 0.00000 0.00000 -0.00013 -0.00010 -0.66869 Y14 3.07799 0.00001 0.00000 -0.00033 -0.00026 3.07772 Z14 1.67883 0.00002 0.00000 0.00049 0.00042 1.67925 X15 -0.66859 0.00000 0.00000 0.00018 0.00028 -0.66830 Y15 3.07742 -0.00002 0.00000 0.00009 0.00016 3.07758 Z15 -1.68016 0.00001 0.00000 0.00040 0.00033 -1.67983 X16 1.26026 -0.00003 0.00000 -0.00002 -0.00004 1.26022 Y16 -0.03496 0.00000 0.00000 -0.00005 -0.00003 -0.03499 Z16 0.00000 0.00003 0.00000 0.00009 0.00007 0.00007 X17 -3.35748 -0.00009 0.00000 -0.00015 -0.00014 -3.35762 Y17 0.66972 -0.00004 0.00000 0.00009 0.00022 0.66994 Z17 -0.00019 0.00000 0.00000 -0.00017 -0.00030 -0.00049 X18 -5.30144 0.00007 0.00000 -0.00030 -0.00032 -5.30176 Y18 -0.34185 0.00004 0.00000 0.00051 0.00069 -0.34116 Z18 0.00000 0.00000 0.00000 -0.00050 -0.00067 -0.00067 Item Value Threshold Converged? 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BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 24 minutes 58.4 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 20 18:28:29 2014.