Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80564/Gau-2470.inp" -scrdir="/home/scan-user-1/run/80564/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2471. 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 16-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5444407.cx1b/rwf ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------------- [N(CH3)4]+ Optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -3.68788 -2.94597 -0.0074 C -5.20161 -2.94353 0.01556 H -5.55241 -1.91107 0.00945 H -5.57105 -3.47322 -0.86213 H -5.53063 -3.44546 0.92515 C -3.1811 -2.22988 -1.25647 H -3.53996 -1.19761 -1.21817 H -2.08829 -2.22342 -1.21733 C -3.16375 -2.2037 1.2006 H -3.52128 -2.7086 2.09766 H -2.07363 -2.2121 1.17855 H -3.53512 -1.17876 1.1777 C -3.18073 -4.3722 0.0166 H -2.09038 -4.35863 0.01025 H -3.54403 -4.84901 0.92664 H -3.55708 -4.89791 -0.86054 C -3.64189 -2.88293 -2.47814 N -4.01912 -3.41746 -3.43557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.687884 -2.945967 -0.007403 2 6 0 -5.201614 -2.943533 0.015557 3 1 0 -5.552414 -1.911067 0.009453 4 1 0 -5.571050 -3.473220 -0.862126 5 1 0 -5.530625 -3.445456 0.925147 6 6 0 -3.181099 -2.229876 -1.256474 7 1 0 -3.539957 -1.197606 -1.218173 8 1 0 -2.088288 -2.223418 -1.217326 9 6 0 -3.163752 -2.203698 1.200602 10 1 0 -3.521281 -2.708600 2.097659 11 1 0 -2.073627 -2.212104 1.178550 12 1 0 -3.535121 -1.178761 1.177695 13 6 0 -3.180734 -4.372202 0.016596 14 1 0 -2.090378 -4.358629 0.010249 15 1 0 -3.544030 -4.849013 0.926640 16 1 0 -3.557077 -4.897912 -0.860535 17 6 0 -3.641892 -2.882932 -2.478141 18 7 0 -4.019118 -3.417464 -3.435570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513906 0.000000 3 H 2.132551 1.090451 0.000000 4 H 2.134212 1.089669 1.788944 0.000000 5 H 2.124814 1.089738 1.786986 1.787946 0.000000 6 C 1.526367 2.491957 2.706907 2.722734 3.428903 7 H 2.131810 2.707666 2.462940 3.070916 3.689093 8 H 2.131830 3.425108 3.688186 3.717231 4.234767 9 C 1.511606 2.470743 2.685177 3.414911 2.686992 10 H 2.124944 2.685863 3.020292 3.680560 2.440329 11 H 2.133276 3.416408 3.682305 4.241078 3.679158 12 H 2.133263 2.691131 2.443467 3.683805 3.030466 13 C 1.513910 2.474884 3.417909 2.700728 2.684457 14 H 2.132593 3.417940 4.239841 3.695952 3.675081 15 H 2.124786 2.684867 3.675101 3.033365 2.432393 16 H 2.134253 2.700303 3.695875 2.466949 3.032026 17 C 2.471970 2.941927 3.283708 2.584878 3.932698 18 N 3.476256 3.678748 4.060593 3.005697 4.615332 6 7 8 9 10 6 C 0.000000 7 H 1.093539 0.000000 8 H 1.093531 1.777536 0.000000 9 C 2.457277 2.646549 2.646391 0.000000 10 H 3.405159 3.643926 3.643898 1.089708 0.000000 11 H 2.675098 2.987241 2.395948 1.090380 1.785209 12 H 2.674949 2.395947 2.986764 1.090383 1.785198 13 C 2.492041 3.425165 2.708002 2.470742 2.685957 14 H 2.706631 3.688139 2.462939 2.685666 3.021152 15 H 3.428933 4.234739 3.689109 2.686514 2.439912 16 H 2.723333 3.717588 3.072061 3.414935 3.680391 17 C 1.459891 2.106712 2.106727 3.771356 4.580708 18 N 2.619370 3.173990 3.174028 4.868159 5.600621 11 12 13 14 15 11 H 0.000000 12 H 1.789906 0.000000 13 C 2.691068 3.416403 0.000000 14 H 2.443927 3.682631 1.090459 0.000000 15 H 3.029659 3.678839 1.089731 1.786996 0.000000 16 H 3.684027 4.241102 1.089662 1.788937 1.787891 17 C 4.034954 4.034939 2.941820 3.282828 3.932885 18 N 5.150527 5.150559 3.678568 4.059495 4.615617 16 17 18 16 H 0.000000 17 C 2.585341 0.000000 18 N 3.005996 1.159610 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766424 1.7564047 1.7396847 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9057450827 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393766555 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 160 NOA= 27 NOB= 27 NVA= 133 NVB= 133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=85045772. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.30D-15 1.75D-09 XBig12= 4.66D+01 3.15D+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= 4.48D+00 6.62D-01. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 5.64D-02 3.88D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 7.81D-05 1.08D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 7.49D-08 5.04D-05. 22 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 7.65D-11 1.96D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 6.94D-14 6.65D-08. 1 vectors produced by pass 7 Test12= 6.30D-15 1.75D-09 XBig12= 7.06D-17 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 296 with 57 vectors. Isotropic polarizability for W= 0.000000 59.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21470 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74402 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66918 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59176 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14117 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07108 -0.06116 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02024 -0.01672 0.00411 0.01293 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17190 0.27892 Alpha virt. eigenvalues -- 0.27958 0.28844 0.29389 0.34992 0.36062 Alpha virt. eigenvalues -- 0.39367 0.41894 0.44265 0.47141 0.49044 Alpha virt. eigenvalues -- 0.51999 0.52644 0.54754 0.57856 0.58819 Alpha virt. eigenvalues -- 0.60941 0.61921 0.63651 0.64205 0.66896 Alpha virt. eigenvalues -- 0.68196 0.68248 0.69545 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77622 0.77826 0.80149 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99769 1.02748 1.09793 Alpha virt. eigenvalues -- 1.24653 1.25281 1.26098 1.26315 1.29063 Alpha virt. eigenvalues -- 1.30690 1.34490 1.37104 1.45171 1.52360 Alpha virt. eigenvalues -- 1.55030 1.60005 1.60936 1.61380 1.63368 Alpha virt. eigenvalues -- 1.65755 1.66702 1.68699 1.68960 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86020 1.86806 1.89076 1.89091 1.90517 Alpha virt. eigenvalues -- 1.90878 1.92029 1.94658 1.97168 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11242 2.16831 2.20414 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38770 2.40795 2.43290 2.43652 Alpha virt. eigenvalues -- 2.45536 2.46555 2.47905 2.49434 2.53353 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67451 2.71157 Alpha virt. eigenvalues -- 2.71236 2.73173 2.76834 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03352 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21974 3.22345 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31094 3.90480 3.97325 4.09731 4.30693 Alpha virt. eigenvalues -- 4.32287 4.33551 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853113 0.229801 -0.029747 -0.027994 -0.028151 0.221276 2 C 0.229801 4.953251 0.388585 0.387882 0.389957 -0.042354 3 H -0.029747 0.388585 0.497773 -0.021643 -0.022774 -0.001307 4 H -0.027994 0.387882 -0.021643 0.469174 -0.020522 -0.006125 5 H -0.028151 0.389957 -0.022774 -0.020522 0.490763 0.003876 6 C 0.221276 -0.042354 -0.001307 -0.006125 0.003876 5.056407 7 H -0.031023 -0.002918 0.003121 -0.000258 -0.000047 0.386242 8 H -0.031024 0.003578 0.000015 0.000103 -0.000144 0.386253 9 C 0.234986 -0.043508 -0.002728 0.003515 -0.002940 -0.045884 10 H -0.028047 -0.003008 -0.000380 -0.000007 0.002965 0.003615 11 H -0.028734 0.003738 0.000012 -0.000174 0.000032 -0.003100 12 H -0.028728 -0.002935 0.003109 0.000025 -0.000404 -0.003096 13 C 0.229839 -0.044216 0.003662 -0.002685 -0.003283 -0.042336 14 H -0.029747 0.003662 -0.000188 0.000029 0.000031 -0.001302 15 H -0.028152 -0.003287 0.000030 -0.000363 0.003273 0.003876 16 H -0.027988 -0.002681 0.000029 0.002660 -0.000365 -0.006124 17 C -0.037564 -0.005731 -0.001202 0.009691 0.000176 0.258805 18 N -0.001097 -0.001585 -0.000019 0.002227 0.000025 -0.080163 7 8 9 10 11 12 1 N -0.031023 -0.031024 0.234986 -0.028047 -0.028734 -0.028728 2 C -0.002918 0.003578 -0.043508 -0.003008 0.003738 -0.002935 3 H 0.003121 0.000015 -0.002728 -0.000380 0.000012 0.003109 4 H -0.000258 0.000103 0.003515 -0.000007 -0.000174 0.000025 5 H -0.000047 -0.000144 -0.002940 0.002965 0.000032 -0.000404 6 C 0.386242 0.386253 -0.045884 0.003615 -0.003100 -0.003096 7 H 0.471668 -0.020931 -0.002248 -0.000018 -0.000470 0.003455 8 H -0.020931 0.471659 -0.002244 -0.000018 0.003455 -0.000471 9 C -0.002248 -0.002244 4.926311 0.391930 0.389361 0.389355 10 H -0.000018 -0.000018 0.391930 0.488277 -0.022246 -0.022245 11 H -0.000470 0.003455 0.389361 -0.022246 0.495950 -0.023093 12 H 0.003455 -0.000471 0.389355 -0.022245 -0.023093 0.495962 13 C 0.003579 -0.002920 -0.043502 -0.003014 -0.002929 0.003738 14 H 0.000016 0.003120 -0.002726 -0.000379 0.003105 0.000011 15 H -0.000144 -0.000047 -0.002942 0.002968 -0.000405 0.000032 16 H 0.000103 -0.000256 0.003515 -0.000007 0.000025 -0.000174 17 C -0.029261 -0.029267 0.004182 -0.000216 0.000126 0.000126 18 N -0.000374 -0.000375 -0.000043 0.000000 0.000001 0.000001 13 14 15 16 17 18 1 N 0.229839 -0.029747 -0.028152 -0.027988 -0.037564 -0.001097 2 C -0.044216 0.003662 -0.003287 -0.002681 -0.005731 -0.001585 3 H 0.003662 -0.000188 0.000030 0.000029 -0.001202 -0.000019 4 H -0.002685 0.000029 -0.000363 0.002660 0.009691 0.002227 5 H -0.003283 0.000031 0.003273 -0.000365 0.000176 0.000025 6 C -0.042336 -0.001302 0.003876 -0.006124 0.258805 -0.080163 7 H 0.003579 0.000016 -0.000144 0.000103 -0.029261 -0.000374 8 H -0.002920 0.003120 -0.000047 -0.000256 -0.029267 -0.000375 9 C -0.043502 -0.002726 -0.002942 0.003515 0.004182 -0.000043 10 H -0.003014 -0.000379 0.002968 -0.000007 -0.000216 0.000000 11 H -0.002929 0.003105 -0.000405 0.000025 0.000126 0.000001 12 H 0.003738 0.000011 0.000032 -0.000174 0.000126 0.000001 13 C 4.953295 0.388591 0.389951 0.387881 -0.005725 -0.001583 14 H 0.388591 0.497730 -0.022770 -0.021641 -0.001206 -0.000019 15 H 0.389951 -0.022770 0.490755 -0.020524 0.000176 0.000025 16 H 0.387881 -0.021641 -0.020524 0.469154 0.009679 0.002225 17 C -0.005725 -0.001206 0.000176 0.009679 4.680763 0.792319 18 N -0.001583 -0.000019 0.000025 0.002225 0.792319 6.682899 Mulliken charges: 1 1 N -0.411020 2 C -0.208231 3 H 0.183651 4 H 0.204463 5 H 0.187532 6 C -0.088562 7 H 0.219508 8 H 0.219511 9 C -0.194389 10 H 0.189826 11 H 0.185346 12 H 0.185331 13 C -0.208345 14 H 0.183684 15 H 0.187547 16 H 0.204488 17 C 0.354127 18 N -0.394465 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411020 2 C 0.367415 6 C 0.350457 9 C 0.366114 13 C 0.367373 17 C 0.354127 18 N -0.394465 APT charges: 1 1 N -0.362076 2 C 0.163402 3 H 0.053189 4 H 0.072433 5 H 0.059288 6 C 0.364672 7 H 0.057214 8 H 0.057225 9 C 0.196378 10 H 0.057167 11 H 0.054117 12 H 0.054097 13 C 0.163388 14 H 0.053182 15 H 0.059333 16 H 0.072464 17 C -0.058179 18 N -0.117295 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.362076 2 C 0.348313 6 C 0.479111 9 C 0.361759 13 C 0.348367 17 C -0.058179 18 N -0.117295 Electronic spatial extent (au): = 5310.3325 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -16.9139 Y= -13.0167 Z= 2.2870 Tot= 21.4650 Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.8835 YY= 0.5325 ZZ= -45.5987 XY= 45.7495 XZ= -10.6978 YZ= -9.9493 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 31.6110 YY= 7.2601 ZZ= -38.8711 XY= 45.7495 XZ= -10.6978 YZ= -9.9493 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 177.8452 YYY= 218.2274 ZZZ= 131.7909 XYY= 7.0817 XXY= -55.9709 XXZ= 77.3253 XZZ= 177.5390 YZZ= 147.6586 YYZ= 68.7673 XYZ= 44.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2326.4790 YYYY= -1814.0200 ZZZZ= -892.7423 XXXY= -608.2909 XXXZ= -552.8433 YYYX= -853.8448 YYYZ= -434.7661 ZZZX= -528.7045 ZZZY= -448.9825 XXYY= -439.5568 XXZZ= -846.1512 YYZZ= -630.9532 XXYZ= -285.4963 YYXZ= -283.7435 ZZXY= -571.9036 N-N= 3.159057450827D+02 E-N=-1.330070495145D+03 KE= 3.033943512682D+02 Exact polarizability: 53.461 1.594 54.598 3.431 4.868 69.250 Approx polarizability: 75.951 5.087 79.569 8.617 12.216 99.228 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 --- -4.7040 0.0007 0.0010 0.0010 5.7731 13.6413 Low frequencies --- 91.0589 153.8061 210.5501 Diagonal vibrational polarizability: 16.4291240 11.3209949 7.7745402 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 -- 91.0450 153.8060 210.5481 Red. masses -- 3.0848 5.3821 1.0646 Frc consts -- 0.0151 0.0750 0.0278 IR Inten -- 6.2164 8.5338 0.3320 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 -0.03 0.00 -0.03 -0.04 0.06 0.00 0.00 0.00 2 6 0.04 -0.06 -0.15 -0.03 -0.05 0.20 0.00 0.02 0.02 3 1 0.01 -0.07 -0.36 -0.04 -0.05 0.12 0.00 0.02 -0.25 4 1 0.13 -0.22 -0.09 -0.10 -0.14 0.28 -0.02 -0.21 0.16 5 1 -0.03 0.09 -0.09 0.05 0.04 0.28 0.00 0.27 0.16 6 6 0.16 -0.11 0.00 -0.10 -0.14 -0.02 -0.01 0.01 0.00 7 1 0.35 -0.04 0.02 -0.09 -0.14 -0.04 0.01 0.01 0.02 8 1 0.16 -0.32 -0.02 -0.10 -0.14 -0.05 -0.01 -0.02 -0.02 9 6 -0.10 0.07 0.00 0.07 0.10 -0.07 0.02 -0.01 0.00 10 1 -0.08 0.06 0.00 0.16 0.21 0.03 0.36 -0.25 0.00 11 1 -0.10 0.19 0.05 0.07 0.11 -0.17 0.02 0.32 -0.22 12 1 -0.21 0.03 -0.05 0.07 0.10 -0.16 -0.29 -0.12 0.22 13 6 0.07 -0.02 0.15 -0.04 -0.04 0.20 -0.02 0.00 -0.02 14 1 0.08 0.01 0.36 -0.04 -0.05 0.10 -0.02 -0.01 0.28 15 1 -0.09 0.00 0.09 0.04 0.07 0.28 -0.27 -0.10 -0.17 16 1 0.26 -0.05 0.09 -0.11 -0.14 0.29 0.21 0.09 -0.18 17 6 -0.02 0.01 0.00 -0.06 -0.09 -0.06 -0.02 0.01 0.00 18 7 -0.21 0.15 0.00 0.17 0.24 -0.34 0.03 -0.02 0.00 4 5 6 A A A Frequencies -- 281.4856 291.5541 327.0216 Red. masses -- 1.0488 1.0464 2.9582 Frc consts -- 0.0490 0.0524 0.1864 IR Inten -- 0.0978 0.0745 0.7243 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 0.04 0.03 2 6 -0.01 0.01 -0.01 0.00 0.02 0.01 0.03 0.17 -0.02 3 1 0.00 0.01 0.14 0.02 0.02 0.50 0.16 0.22 -0.12 4 1 0.00 0.14 -0.09 -0.01 0.42 -0.22 -0.01 0.15 0.01 5 1 -0.01 -0.13 -0.09 0.00 -0.40 -0.21 -0.08 0.29 0.01 6 6 0.03 -0.02 0.01 0.00 -0.02 -0.01 -0.03 -0.05 -0.04 7 1 0.07 0.00 -0.01 0.01 -0.01 -0.03 -0.02 -0.05 -0.12 8 1 0.03 -0.05 0.02 0.00 -0.03 -0.02 -0.03 -0.06 -0.12 9 6 -0.02 0.01 0.00 0.00 0.01 0.01 -0.09 -0.12 0.18 10 1 0.32 -0.22 0.00 0.08 -0.05 0.00 -0.18 -0.30 0.05 11 1 -0.02 0.37 -0.21 0.00 0.10 -0.04 -0.08 -0.10 0.31 12 1 -0.36 -0.10 0.19 -0.08 -0.02 0.05 -0.11 -0.13 0.33 13 6 -0.02 0.00 0.00 0.01 0.01 0.02 0.15 0.08 -0.02 14 1 -0.02 -0.03 -0.37 0.01 0.02 0.33 0.15 0.23 -0.14 15 1 0.28 0.11 0.18 -0.25 -0.08 -0.13 0.31 0.03 0.01 16 1 -0.32 -0.10 0.19 0.26 0.08 -0.14 0.13 0.04 0.01 17 6 0.03 -0.01 0.00 -0.01 -0.03 -0.01 -0.11 -0.15 0.00 18 7 -0.01 0.01 0.01 -0.01 0.00 -0.03 0.00 0.00 -0.13 7 8 9 A A A Frequencies -- 351.8993 376.3755 416.2928 Red. masses -- 2.8286 2.6738 3.5648 Frc consts -- 0.2064 0.2232 0.3640 IR Inten -- 0.0328 0.0419 0.3400 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.08 2 6 -0.02 -0.01 0.20 -0.01 0.01 -0.05 -0.01 0.00 -0.16 3 1 -0.05 -0.02 0.19 -0.01 0.01 -0.13 0.00 0.00 -0.23 4 1 -0.17 -0.08 0.31 0.03 -0.04 -0.04 0.19 0.03 -0.26 5 1 0.16 0.05 0.30 -0.06 0.06 -0.04 -0.21 -0.03 -0.25 6 6 0.11 -0.08 0.00 -0.08 0.06 0.00 -0.05 -0.08 0.13 7 1 0.19 -0.04 -0.13 -0.57 -0.10 -0.18 -0.05 -0.07 0.04 8 1 0.10 -0.17 0.13 -0.10 0.57 0.18 -0.05 -0.08 0.04 9 6 -0.13 0.09 0.00 0.06 -0.04 0.00 0.09 0.13 -0.03 10 1 -0.21 0.15 0.00 0.14 -0.10 0.00 0.18 0.28 0.09 11 1 -0.12 0.12 0.12 0.06 -0.04 -0.09 0.09 0.13 -0.16 12 1 -0.16 0.08 -0.13 0.06 -0.04 0.09 0.10 0.13 -0.17 13 6 0.00 0.03 -0.20 -0.01 0.01 0.05 0.00 -0.01 -0.16 14 1 0.00 0.05 -0.20 -0.01 0.01 0.12 0.00 -0.01 -0.23 15 1 0.01 -0.16 -0.29 -0.07 0.04 0.04 0.04 -0.21 -0.25 16 1 0.01 0.19 -0.30 0.05 -0.02 0.04 -0.04 0.18 -0.26 17 6 0.16 -0.11 0.00 0.25 -0.18 0.00 -0.13 -0.18 0.24 18 7 -0.06 0.04 0.00 -0.13 0.09 0.00 0.06 0.09 0.02 10 11 12 A A A Frequencies -- 434.0777 440.6544 571.0284 Red. masses -- 2.6432 2.2995 4.1034 Frc consts -- 0.2934 0.2631 0.7883 IR Inten -- 0.9352 0.0491 1.7436 Atom AN X Y Z X Y Z X Y Z 1 7 0.10 0.11 0.03 0.11 -0.10 0.00 -0.04 -0.05 0.20 2 6 0.14 -0.13 -0.02 0.14 0.09 0.02 -0.07 0.01 -0.05 3 1 -0.12 -0.22 -0.04 0.32 0.16 0.03 0.00 0.03 -0.18 4 1 0.29 -0.23 -0.02 0.02 0.17 0.02 0.13 0.03 -0.15 5 1 0.21 -0.21 -0.04 0.06 0.16 0.02 -0.36 0.04 -0.13 6 6 0.02 0.05 -0.07 -0.07 0.04 0.01 -0.06 -0.08 0.03 7 1 -0.02 0.04 -0.13 -0.34 -0.06 0.10 -0.04 -0.08 0.12 8 1 0.03 0.09 -0.15 -0.07 0.33 -0.06 -0.07 -0.06 0.12 9 6 0.01 0.04 0.16 -0.12 0.08 -0.02 0.10 0.14 0.20 10 1 -0.09 -0.07 0.07 -0.19 0.15 -0.01 0.17 0.25 0.29 11 1 0.01 0.06 0.28 -0.12 0.28 0.16 0.10 0.13 0.08 12 1 -0.03 0.03 0.23 -0.30 0.01 -0.22 0.10 0.14 0.08 13 6 -0.18 0.03 -0.02 0.00 -0.18 -0.01 0.03 -0.06 -0.05 14 1 -0.17 -0.28 -0.04 0.01 -0.30 -0.01 0.03 0.01 -0.17 15 1 -0.30 0.09 -0.04 -0.06 -0.14 -0.01 0.15 -0.33 -0.13 16 1 -0.34 0.17 -0.03 -0.07 -0.12 -0.01 -0.01 0.14 -0.15 17 6 -0.05 -0.06 -0.02 -0.02 0.03 0.00 0.11 0.15 -0.27 18 7 -0.01 -0.02 -0.07 0.00 0.00 0.01 -0.07 -0.11 -0.07 13 14 15 A A A Frequencies -- 745.7825 895.1610 910.9399 Red. masses -- 4.2028 3.2339 2.6707 Frc consts -- 1.3773 1.5268 1.3057 IR Inten -- 0.2553 27.9756 19.4477 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.03 0.03 -0.04 -0.07 0.24 0.17 -0.12 0.00 2 6 0.28 0.00 -0.01 0.05 -0.01 0.05 -0.19 -0.03 0.00 3 1 0.30 0.00 -0.04 0.13 0.01 -0.10 0.05 0.05 0.02 4 1 0.29 0.03 -0.02 0.27 0.04 -0.07 -0.24 0.03 -0.01 5 1 0.16 0.01 -0.04 -0.31 0.02 -0.06 -0.17 0.03 0.04 6 6 -0.14 -0.20 0.17 0.15 0.20 -0.09 0.11 -0.09 0.00 7 1 -0.11 -0.20 0.24 0.07 0.17 -0.02 -0.39 -0.27 0.14 8 1 -0.15 -0.17 0.24 0.14 0.15 -0.03 0.12 0.46 -0.14 9 6 -0.06 -0.08 -0.12 -0.08 -0.12 -0.12 0.04 -0.03 0.00 10 1 -0.05 -0.07 -0.11 0.14 0.19 0.15 -0.07 0.04 0.00 11 1 -0.06 -0.08 -0.12 -0.09 -0.07 -0.31 0.05 0.19 0.22 12 1 -0.06 -0.08 -0.12 -0.04 -0.11 -0.32 -0.16 -0.11 -0.21 13 6 -0.10 0.26 -0.01 -0.03 0.05 0.05 -0.04 0.18 0.00 14 1 -0.10 0.28 -0.04 -0.03 0.13 -0.10 -0.03 -0.07 -0.02 15 1 -0.04 0.16 -0.04 0.12 -0.29 -0.06 -0.09 0.15 -0.04 16 1 -0.07 0.29 -0.02 -0.06 0.28 -0.08 -0.11 0.22 0.01 17 6 0.05 0.08 -0.08 -0.04 -0.05 -0.01 -0.05 0.04 0.00 18 7 -0.02 -0.02 0.01 -0.02 -0.02 -0.06 0.01 -0.01 0.00 16 17 18 A A A Frequencies -- 962.8818 990.3886 1006.8868 Red. masses -- 2.8834 2.9500 1.5846 Frc consts -- 1.5751 1.7048 0.9465 IR Inten -- 14.4003 20.4886 2.1102 Atom AN X Y Z X Y Z X Y Z 1 7 0.13 0.18 0.07 -0.03 -0.04 -0.09 -0.07 0.05 0.00 2 6 -0.10 0.05 0.03 0.02 -0.01 -0.04 0.05 0.04 -0.02 3 1 -0.39 -0.04 -0.06 0.08 0.01 0.10 -0.22 -0.05 0.08 4 1 0.28 -0.08 -0.05 -0.26 0.00 0.07 0.00 -0.09 0.07 5 1 -0.06 -0.10 -0.04 0.23 0.04 0.07 0.30 -0.06 0.01 6 6 -0.01 -0.02 0.17 0.11 0.15 0.26 0.13 -0.09 0.00 7 1 0.05 0.01 0.16 0.10 0.14 0.44 -0.41 -0.28 -0.07 8 1 -0.01 0.03 0.16 0.10 0.15 0.45 0.12 0.48 0.07 9 6 -0.04 -0.05 -0.17 0.02 0.02 0.06 -0.03 0.03 0.00 10 1 -0.17 -0.25 -0.35 0.10 0.14 0.16 0.08 -0.07 -0.01 11 1 -0.03 -0.05 0.11 0.01 0.03 -0.09 -0.04 -0.16 -0.17 12 1 -0.03 -0.04 0.12 0.03 0.02 -0.09 0.13 0.09 0.18 13 6 0.09 -0.08 0.03 -0.02 0.01 -0.04 -0.02 -0.06 0.03 14 1 0.09 -0.40 -0.06 -0.02 0.08 0.10 -0.03 0.23 -0.08 15 1 -0.08 -0.09 -0.05 -0.03 0.23 0.07 0.16 -0.26 -0.01 16 1 -0.17 0.24 -0.05 0.09 -0.24 0.07 0.09 0.03 -0.07 17 6 0.00 -0.01 -0.06 -0.06 -0.09 -0.06 -0.07 0.05 0.00 18 7 -0.03 -0.04 -0.06 -0.05 -0.08 -0.15 0.01 -0.01 0.00 19 20 21 A A A Frequencies -- 1076.3794 1137.9690 1139.6053 Red. masses -- 1.1928 1.3205 1.3234 Frc consts -- 0.8142 1.0075 1.0127 IR Inten -- 0.0040 0.3597 0.8379 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.02 -0.04 -0.01 0.04 0.02 0.03 2 6 0.00 0.06 0.04 -0.01 0.00 -0.06 -0.02 0.06 -0.07 3 1 -0.37 -0.06 -0.08 -0.03 0.00 0.12 -0.31 -0.03 0.16 4 1 0.36 -0.11 -0.01 -0.24 -0.05 0.07 -0.15 -0.15 0.11 5 1 -0.01 -0.15 -0.09 0.27 0.02 0.05 0.47 -0.05 0.04 6 6 0.00 0.00 0.00 -0.04 0.05 0.00 -0.05 -0.02 0.00 7 1 -0.01 0.00 0.01 0.11 0.09 0.30 0.05 0.02 0.01 8 1 0.00 0.01 0.00 -0.03 -0.12 -0.18 -0.04 -0.08 -0.24 9 6 0.06 -0.04 0.00 0.05 0.03 -0.02 -0.05 -0.08 0.05 10 1 -0.15 0.10 -0.01 -0.14 -0.13 -0.19 0.19 0.30 0.36 11 1 0.07 0.27 0.28 0.05 0.04 0.22 -0.05 0.06 -0.28 12 1 -0.23 -0.16 -0.26 -0.07 -0.01 0.11 0.02 -0.07 -0.35 13 6 -0.06 -0.02 -0.03 -0.06 0.00 0.09 0.03 0.01 0.01 14 1 -0.07 0.38 0.08 -0.06 0.27 -0.20 0.03 -0.13 -0.01 15 1 0.14 0.05 0.09 0.21 -0.50 -0.06 -0.05 0.02 -0.02 16 1 0.22 -0.30 0.01 0.05 0.29 -0.13 -0.07 0.08 0.01 17 6 0.00 0.00 0.00 0.03 -0.03 0.00 0.03 0.00 -0.01 18 7 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 22 23 24 A A A Frequencies -- 1221.9366 1259.6300 1295.8658 Red. masses -- 1.2948 1.8155 1.9420 Frc consts -- 1.1390 1.6972 1.9215 IR Inten -- 0.0180 1.1519 0.2938 Atom AN X Y Z X Y Z X Y Z 1 7 0.07 -0.05 0.00 0.09 0.13 0.09 -0.06 -0.08 0.18 2 6 -0.02 0.03 0.04 -0.03 -0.10 -0.05 0.01 0.04 -0.10 3 1 -0.13 -0.01 -0.08 0.44 0.06 0.13 -0.15 -0.02 0.26 4 1 0.22 -0.03 -0.02 -0.34 0.12 -0.05 -0.22 -0.18 0.13 5 1 -0.09 -0.09 -0.05 0.01 0.23 0.15 0.36 0.03 0.03 6 6 -0.01 0.01 0.00 -0.02 -0.02 0.05 0.01 0.02 -0.05 7 1 0.02 -0.01 0.47 0.04 0.01 -0.25 -0.05 -0.01 0.04 8 1 0.02 -0.01 -0.49 0.00 0.04 -0.22 0.01 -0.05 0.03 9 6 -0.08 0.06 0.00 -0.02 -0.03 -0.04 0.03 0.05 -0.08 10 1 0.16 -0.11 0.00 0.02 0.04 0.02 -0.12 -0.17 -0.26 11 1 -0.09 -0.27 -0.25 -0.02 0.04 -0.02 0.04 -0.09 0.27 12 1 0.22 0.17 0.25 0.03 -0.01 -0.03 -0.10 0.01 0.27 13 6 -0.04 0.01 -0.04 -0.08 -0.06 -0.05 0.03 0.03 -0.10 14 1 -0.04 0.14 0.08 -0.09 0.42 0.13 0.04 -0.15 0.26 15 1 0.06 0.12 0.05 0.21 0.09 0.15 -0.10 0.35 0.03 16 1 0.11 -0.21 0.02 0.22 -0.27 -0.05 -0.09 -0.27 0.13 17 6 0.04 -0.02 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1333.5050 1396.0020 1451.5271 Red. masses -- 1.5006 1.3755 1.1422 Frc consts -- 1.5722 1.5794 1.4179 IR Inten -- 3.4102 7.7526 8.3507 Atom AN X Y Z X Y Z X Y Z 1 7 -0.13 0.09 0.00 0.04 0.06 0.01 -0.02 0.03 0.01 2 6 0.04 -0.04 0.01 -0.01 -0.02 -0.01 -0.05 -0.01 0.00 3 1 0.10 -0.02 -0.01 0.01 -0.01 0.05 0.27 0.10 0.00 4 1 -0.09 0.12 -0.04 -0.07 0.03 -0.01 0.26 -0.02 -0.11 5 1 -0.13 0.11 0.03 -0.03 0.07 0.03 0.26 -0.01 0.10 6 6 0.04 -0.03 0.00 -0.02 -0.02 -0.15 0.00 0.00 0.00 7 1 -0.09 -0.10 0.57 -0.07 -0.08 0.66 -0.02 -0.01 0.05 8 1 0.06 0.12 -0.58 -0.05 -0.09 0.64 0.00 0.00 -0.02 9 6 0.06 -0.04 0.00 -0.02 -0.03 -0.01 0.01 0.01 0.02 10 1 -0.19 0.13 0.00 0.09 0.13 0.13 -0.11 -0.09 -0.08 11 1 0.05 0.18 0.08 -0.02 0.12 0.05 0.01 -0.05 -0.14 12 1 -0.15 -0.11 -0.08 0.11 0.02 0.05 -0.08 -0.03 -0.14 13 6 0.05 -0.02 -0.01 -0.01 -0.01 -0.01 -0.03 0.08 -0.01 14 1 0.05 -0.08 0.01 -0.01 0.00 0.05 -0.01 -0.46 0.03 15 1 -0.14 0.08 -0.03 0.08 -0.01 0.03 0.22 -0.39 -0.14 16 1 -0.14 0.05 0.04 0.05 -0.06 -0.01 0.21 -0.40 0.17 17 6 0.02 -0.02 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1454.6688 1474.9063 1484.9059 Red. masses -- 1.1443 1.0921 1.0429 Frc consts -- 1.4266 1.3997 1.3548 IR Inten -- 8.4175 2.7087 0.3406 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 -0.02 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 2 6 -0.07 0.00 0.01 -0.01 0.00 0.01 0.00 -0.02 -0.02 3 1 0.32 0.13 -0.04 0.08 0.03 -0.11 -0.15 -0.06 0.30 4 1 0.37 -0.06 -0.13 -0.01 0.02 -0.01 0.19 0.05 -0.14 5 1 0.36 -0.08 0.10 0.11 -0.10 -0.01 -0.06 0.37 0.18 6 6 0.00 0.00 0.01 -0.04 -0.06 -0.03 0.00 0.00 0.00 7 1 0.03 0.01 -0.05 0.59 0.17 0.10 -0.01 0.00 0.01 8 1 0.00 0.04 -0.07 -0.04 0.60 0.09 0.00 -0.01 -0.01 9 6 -0.02 -0.03 -0.06 0.02 0.02 0.00 -0.02 0.02 0.00 10 1 0.20 0.29 0.22 0.02 0.02 0.01 0.31 -0.23 0.00 11 1 0.00 0.19 0.38 0.01 -0.27 -0.03 -0.01 -0.08 0.24 12 1 0.17 0.06 0.37 -0.26 -0.08 -0.04 0.06 0.03 -0.26 13 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.02 0.01 0.02 14 1 0.01 0.07 -0.03 0.00 0.08 -0.12 0.01 0.17 -0.30 15 1 -0.08 0.05 0.00 -0.13 0.07 -0.01 -0.38 -0.07 -0.18 16 1 -0.06 0.07 -0.01 0.03 -0.01 0.00 0.01 -0.21 0.15 17 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1494.9443 1496.4928 1502.1600 Red. masses -- 1.0563 1.0425 1.1381 Frc consts -- 1.3908 1.3756 1.5130 IR Inten -- 2.7419 1.5061 2.5802 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.00 0.01 -0.02 0.03 0.06 0.01 0.00 3 1 -0.11 -0.04 0.05 -0.21 -0.09 -0.42 -0.17 -0.07 -0.03 4 1 -0.07 0.02 0.03 -0.17 0.46 -0.19 -0.33 -0.04 0.18 5 1 -0.12 0.06 -0.02 0.21 0.00 0.10 -0.29 -0.08 -0.17 6 6 0.01 0.01 0.01 0.00 0.01 0.00 -0.01 -0.02 0.02 7 1 -0.13 -0.04 -0.02 -0.09 -0.02 -0.03 0.21 0.07 -0.08 8 1 0.01 -0.14 -0.05 0.00 -0.10 0.00 -0.01 0.22 -0.08 9 6 0.01 0.01 -0.04 0.00 0.02 -0.02 -0.03 -0.03 -0.04 10 1 0.11 0.30 0.18 0.25 0.03 0.10 0.13 0.12 0.10 11 1 0.01 -0.33 0.13 0.00 -0.27 0.21 -0.01 0.27 0.24 12 1 -0.35 -0.12 0.24 -0.19 -0.06 -0.04 0.27 0.08 0.19 13 6 -0.03 0.01 0.03 0.01 0.01 -0.02 -0.01 0.06 0.00 14 1 -0.02 -0.28 -0.34 0.01 0.05 0.27 -0.01 -0.16 0.01 15 1 0.00 0.13 0.09 0.12 -0.17 -0.06 0.03 -0.32 -0.17 16 1 0.46 -0.04 -0.16 -0.24 -0.03 0.11 0.03 -0.31 0.19 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 -- 1518.6656 1521.1480 1533.1884 Red. masses -- 1.0530 1.0565 1.0566 Frc consts -- 1.4309 1.4403 1.4633 IR Inten -- 34.8189 46.3417 60.1584 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.02 0.00 -0.01 -0.03 -0.03 -0.02 -0.03 0.04 2 6 0.00 0.01 0.00 0.01 -0.02 -0.02 0.01 -0.02 0.02 3 1 0.15 0.06 -0.01 -0.27 -0.10 0.32 -0.19 -0.08 -0.31 4 1 -0.05 -0.16 0.12 0.22 0.10 -0.17 -0.10 0.37 -0.17 5 1 -0.05 -0.16 -0.12 -0.10 0.45 0.20 0.24 0.03 0.12 6 6 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.01 7 1 0.02 0.00 0.06 0.20 0.06 -0.04 0.06 0.02 -0.01 8 1 0.00 0.04 -0.07 -0.01 0.21 -0.02 0.00 0.06 -0.01 9 6 -0.03 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 10 1 0.43 -0.32 -0.01 -0.03 0.08 0.03 -0.11 -0.16 -0.12 11 1 -0.01 -0.06 0.39 0.00 0.05 0.00 -0.01 0.33 -0.05 12 1 0.09 0.04 -0.40 0.03 0.01 0.10 0.31 0.11 -0.05 13 6 -0.02 -0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.00 0.02 14 1 -0.01 -0.22 0.11 -0.01 -0.21 0.31 -0.01 -0.17 -0.29 15 1 0.26 0.13 0.18 0.38 0.02 0.15 -0.06 0.22 0.10 16 1 0.12 0.19 -0.18 -0.03 0.20 -0.12 0.35 0.02 -0.16 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 -- 2384.4141 3087.2791 3089.4490 Red. masses -- 12.6094 1.0418 1.0428 Frc consts -- 42.2384 5.8503 5.8644 IR Inten -- 7.6354 0.7051 0.1202 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.02 -0.05 0.00 0.05 -0.16 0.00 4 1 0.00 0.00 0.00 0.01 0.02 0.04 0.04 0.07 0.11 5 1 0.00 0.00 0.00 0.01 0.02 -0.04 0.04 0.07 -0.12 6 6 -0.03 -0.05 -0.08 0.03 0.03 0.00 -0.03 -0.04 0.00 7 1 -0.03 -0.03 -0.04 0.15 -0.41 -0.02 -0.16 0.43 0.02 8 1 -0.01 -0.04 -0.04 -0.44 0.01 -0.02 0.48 -0.01 0.02 9 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.01 -0.01 -0.02 10 1 0.00 0.00 0.00 -0.14 -0.20 0.34 -0.09 -0.12 0.21 11 1 0.00 0.00 0.00 0.46 -0.01 -0.02 0.27 0.00 -0.01 12 1 0.00 0.00 0.00 -0.16 0.43 -0.02 -0.09 0.24 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 14 1 0.00 0.00 0.00 -0.07 0.00 0.00 -0.34 -0.01 0.00 15 1 0.00 0.00 0.00 0.02 0.03 -0.06 0.10 0.13 -0.25 16 1 0.00 0.00 0.00 0.02 0.03 0.05 0.10 0.14 0.23 17 6 0.26 0.37 0.66 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.19 -0.27 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3090.3870 3096.7999 3144.5930 Red. masses -- 1.0306 1.0359 1.1090 Frc consts -- 5.7991 5.8530 6.4613 IR Inten -- 0.4318 0.3167 2.1309 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 3 1 -0.14 0.45 0.00 -0.11 0.34 0.00 0.00 0.01 0.00 4 1 -0.14 -0.21 -0.35 -0.10 -0.16 -0.26 0.00 0.01 0.01 5 1 -0.13 -0.20 0.37 -0.09 -0.15 0.27 0.01 0.01 -0.02 6 6 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.08 0.06 0.00 7 1 0.03 -0.09 0.00 -0.09 0.24 0.01 0.23 -0.67 -0.03 8 1 -0.08 0.00 0.00 0.26 0.00 0.01 0.69 0.01 0.03 9 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 10 1 0.02 0.03 -0.05 -0.08 -0.11 0.20 0.00 0.00 0.00 11 1 -0.05 0.00 0.00 0.27 0.00 -0.01 -0.03 0.00 0.00 12 1 0.03 -0.07 0.00 -0.09 0.25 -0.01 -0.01 0.03 0.00 13 6 0.01 -0.03 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 14 1 -0.37 -0.01 0.00 0.35 0.01 0.00 -0.01 0.00 0.00 15 1 0.12 0.15 -0.29 -0.11 -0.14 0.27 -0.01 -0.01 0.02 16 1 0.12 0.16 0.28 -0.11 -0.15 -0.26 0.00 -0.01 -0.01 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 -- 3189.1997 3192.0662 3192.8867 Red. masses -- 1.1093 1.1099 1.1092 Frc consts -- 6.6478 6.6629 6.6624 IR Inten -- 0.0106 0.0792 0.1556 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 -0.06 0.02 0.00 -0.05 0.01 3 1 -0.07 0.23 0.00 -0.14 0.43 0.00 -0.14 0.41 0.00 4 1 0.04 0.05 0.09 0.05 0.06 0.12 0.04 0.06 0.11 5 1 0.05 0.08 -0.14 0.10 0.16 -0.31 0.09 0.14 -0.27 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 9 6 -0.07 0.04 0.01 0.03 0.05 -0.04 0.04 -0.03 0.00 10 1 0.02 0.05 -0.07 -0.19 -0.27 0.46 0.02 0.01 -0.02 11 1 0.63 0.00 -0.02 -0.21 0.01 0.00 -0.34 0.00 0.01 12 1 0.19 -0.53 0.02 0.11 -0.28 0.01 -0.13 0.35 -0.01 13 6 0.04 0.01 -0.01 -0.04 -0.01 0.01 0.06 0.02 -0.02 14 1 -0.31 -0.01 0.00 0.32 0.01 0.00 -0.50 -0.01 0.00 15 1 -0.07 -0.09 0.19 0.09 0.11 -0.23 -0.12 -0.16 0.32 16 1 -0.04 -0.06 -0.11 0.02 0.04 0.07 -0.05 -0.07 -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 46 47 48 A A A Frequencies -- 3196.4142 3198.2243 3201.9966 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6747 6.6889 6.7009 IR Inten -- 0.0421 0.0008 0.3470 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.05 0.00 0.00 -0.02 -0.07 0.00 0.01 0.07 3 1 0.12 -0.36 0.00 -0.04 0.12 -0.01 0.02 -0.05 0.01 4 1 -0.08 -0.12 -0.20 0.18 0.27 0.45 -0.17 -0.26 -0.42 5 1 -0.06 -0.08 0.17 -0.12 -0.20 0.34 0.13 0.22 -0.38 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 0.05 -0.04 0.00 0.00 0.00 -0.01 -0.01 0.01 10 1 -0.20 -0.28 0.48 0.01 0.01 -0.01 0.06 0.08 -0.14 11 1 -0.25 0.01 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 12 1 0.11 -0.27 0.00 -0.01 0.03 0.00 -0.03 0.07 0.00 13 6 0.04 0.02 0.01 0.01 0.01 0.07 0.01 0.00 0.07 14 1 -0.39 -0.01 0.00 -0.11 0.00 0.01 -0.05 0.00 0.01 15 1 -0.05 -0.07 0.15 0.15 0.18 -0.35 0.16 0.20 -0.38 16 1 -0.09 -0.13 -0.22 -0.20 -0.26 -0.44 -0.18 -0.24 -0.41 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 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 -- 403.146161027.520131037.39555 X 0.06680 0.57287 0.81692 Y 0.09534 0.81134 -0.57675 Z 0.99320 -0.11641 0.00041 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21484 0.08429 0.08349 Rotational constants (GHZ): 4.47664 1.75640 1.73968 Zero-point vibrational energy 426558.7 (Joules/Mol) 101.94997 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.99 221.29 302.93 404.99 419.48 (Kelvin) 470.51 506.30 541.52 598.95 624.54 634.00 821.58 1073.01 1287.94 1310.64 1385.37 1424.95 1448.68 1548.67 1637.28 1639.64 1758.09 1812.32 1864.46 1918.61 2008.53 2088.42 2092.94 2122.06 2136.45 2150.89 2153.12 2161.27 2185.02 2188.59 2205.91 3430.64 4441.90 4445.02 4446.37 4455.60 4524.36 4588.54 4592.67 4593.85 4598.92 4601.53 4606.95 Zero-point correction= 0.162468 (Hartree/Particle) Thermal correction to Energy= 0.170705 Thermal correction to Enthalpy= 0.171649 Thermal correction to Gibbs Free Energy= 0.130614 Sum of electronic and zero-point Energies= -306.231299 Sum of electronic and thermal Energies= -306.223062 Sum of electronic and thermal Enthalpies= -306.222118 Sum of electronic and thermal Free Energies= -306.263152 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.119 30.292 86.365 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.341 24.330 19.120 Vibration 1 0.602 1.956 3.637 Vibration 2 0.619 1.898 2.625 Vibration 3 0.643 1.825 2.039 Vibration 4 0.681 1.708 1.525 Vibration 5 0.687 1.689 1.465 Vibration 6 0.711 1.621 1.275 Vibration 7 0.728 1.571 1.158 Vibration 8 0.747 1.520 1.054 Vibration 9 0.780 1.435 0.905 Vibration 10 0.795 1.396 0.845 Vibration 11 0.801 1.382 0.825 Vibration 12 0.927 1.094 0.502 Q Log10(Q) Ln(Q) Total Bot 0.835164D-60 -60.078228 -138.335232 Total V=0 0.448257D+15 14.651527 33.736388 Vib (Bot) 0.917936D-73 -73.037188 -168.174339 Vib (Bot) 1 0.225787D+01 0.353698 0.814421 Vib (Bot) 2 0.131688D+01 0.119545 0.275263 Vib (Bot) 3 0.943122D+00 -0.025432 -0.058559 Vib (Bot) 4 0.682489D+00 -0.165904 -0.382009 Vib (Bot) 5 0.655353D+00 -0.183524 -0.422581 Vib (Bot) 6 0.572401D+00 -0.242300 -0.557916 Vib (Bot) 7 0.523649D+00 -0.280960 -0.646933 Vib (Bot) 8 0.481600D+00 -0.317314 -0.730642 Vib (Bot) 9 0.422985D+00 -0.373675 -0.860419 Vib (Bot) 10 0.400120D+00 -0.397810 -0.915991 Vib (Bot) 11 0.392101D+00 -0.406602 -0.936235 Vib (Bot) 12 0.269249D+00 -0.569845 -1.312117 Vib (V=0) 0.492683D+02 1.692568 3.897281 Vib (V=0) 1 0.281257D+01 0.449103 1.034097 Vib (V=0) 2 0.190860D+01 0.280716 0.646372 Vib (V=0) 3 0.156746D+01 0.195198 0.449459 Vib (V=0) 4 0.134604D+01 0.129059 0.297170 Vib (V=0) 5 0.132431D+01 0.121990 0.280892 Vib (V=0) 6 0.126003D+01 0.100380 0.231134 Vib (V=0) 7 0.122402D+01 0.087789 0.202143 Vib (V=0) 8 0.119422D+01 0.077084 0.177491 Vib (V=0) 9 0.115492D+01 0.062551 0.144029 Vib (V=0) 10 0.114039D+01 0.057052 0.131368 Vib (V=0) 11 0.113541D+01 0.055152 0.126992 Vib (V=0) 12 0.106789D+01 0.028525 0.065682 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234663D+06 5.370445 12.365907 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001571 -0.000020292 0.000040188 2 6 -0.000083500 0.000023718 0.000009094 3 1 0.000065089 0.000023699 -0.000003671 4 1 0.000042916 -0.000027884 0.000001692 5 1 0.000038244 -0.000023914 0.000003320 6 6 0.000020869 -0.000023964 0.000011217 7 1 -0.000021419 0.000018462 0.000025628 8 1 0.000000169 0.000001526 -0.000011992 9 6 -0.000005882 -0.000047534 -0.000002846 10 1 -0.000004287 0.000011251 -0.000004454 11 1 0.000013864 0.000023073 0.000011051 12 1 -0.000023372 0.000027703 -0.000029087 13 6 0.000010108 -0.000019039 -0.000011954 14 1 -0.000003119 0.000027267 -0.000000945 15 1 -0.000007391 -0.000024947 -0.000004849 16 1 -0.000024273 0.000005201 0.000002563 17 6 -0.000009892 0.000029138 -0.000028682 18 7 -0.000006553 -0.000003465 -0.000006274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083500 RMS 0.000024300 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 0.00227 0.00324 0.00339 0.00611 Eigenvalues --- 0.01016 0.01205 0.01548 0.01710 0.02428 Eigenvalues --- 0.02917 0.05329 0.06339 0.06412 0.06538 Eigenvalues --- 0.06730 0.06879 0.07495 0.08050 0.08667 Eigenvalues --- 0.10271 0.10840 0.11015 0.11039 0.11915 Eigenvalues --- 0.12745 0.12775 0.15799 0.18595 0.19346 Eigenvalues --- 0.19885 0.22993 0.39741 0.42199 0.42467 Eigenvalues --- 0.55592 0.62395 0.65440 0.65755 0.76060 Eigenvalues --- 0.77900 0.83278 0.87302 0.90369 0.91574 Eigenvalues --- 0.93410 0.94037 2.74522 Angle between quadratic step and forces= 73.77 degrees. Linear search not attempted -- first point. TrRot= -0.000029 -0.000036 -0.000070 -0.838999 0.000146 0.838987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -6.96909 0.00000 0.00000 0.00050 0.00041 -6.96868 Y1 -5.56707 -0.00002 0.00000 -0.00072 -0.00067 -5.56775 Z1 -0.01399 0.00004 0.00000 0.00023 0.00024 -0.01375 X2 -9.82963 -0.00008 0.00000 0.00048 0.00039 -9.82924 Y2 -5.56247 0.00002 0.00000 -0.00050 -0.00043 -5.56290 Z2 0.02940 0.00001 0.00000 -0.00047 -0.00018 0.02921 X3 -10.49254 0.00007 0.00000 0.00149 0.00143 -10.49112 Y3 -3.61139 0.00002 0.00000 -0.00019 -0.00011 -3.61150 Z3 0.01786 0.00000 0.00000 -0.00296 -0.00240 0.01546 X4 -10.52776 0.00004 0.00000 0.00136 0.00110 -10.52666 Y4 -6.56343 -0.00003 0.00000 -0.00263 -0.00237 -6.56580 Z4 -1.62918 0.00000 0.00000 0.00047 0.00071 -1.62847 X5 -10.45137 0.00004 0.00000 0.00053 0.00060 -10.45076 Y5 -6.51097 -0.00002 0.00000 0.00126 0.00116 -6.50981 Z5 1.74827 0.00000 0.00000 0.00051 0.00076 1.74903 X6 -6.01141 0.00002 0.00000 0.00089 0.00058 -6.01083 Y6 -4.21385 -0.00002 0.00000 -0.00086 -0.00057 -4.21442 Z6 -2.37439 0.00001 0.00000 0.00023 0.00029 -2.37411 X7 -6.68955 -0.00002 0.00000 0.00224 0.00196 -6.68759 Y7 -2.26315 0.00002 0.00000 -0.00037 -0.00008 -2.26322 Z7 -2.30201 0.00003 0.00000 0.00151 0.00185 -2.30016 X8 -3.94629 0.00000 0.00000 0.00093 0.00062 -3.94567 Y8 -4.20165 0.00000 0.00000 -0.00242 -0.00216 -4.20381 Z8 -2.30041 -0.00001 0.00000 -0.00060 -0.00075 -2.30116 X9 -5.97862 -0.00001 0.00000 -0.00070 -0.00056 -5.97918 Y9 -4.16439 -0.00005 0.00000 0.00060 0.00039 -4.16400 Z9 2.26881 0.00000 0.00000 -0.00017 -0.00011 2.26870 X10 -6.65426 0.00000 0.00000 -0.00082 -0.00052 -6.65478 Y10 -5.11851 0.00001 0.00000 0.00134 0.00095 -5.11757 Z10 3.96400 0.00000 0.00000 0.00017 0.00019 3.96419 X11 -3.91859 0.00001 0.00000 -0.00063 -0.00049 -3.91908 Y11 -4.18027 0.00002 0.00000 0.00223 0.00200 -4.17828 Z11 2.22714 0.00001 0.00000 0.00065 0.00051 2.22765 X12 -6.68041 -0.00002 0.00000 -0.00204 -0.00188 -6.68229 Y12 -2.22754 0.00003 0.00000 0.00019 -0.00001 -2.22754 Z12 2.22552 -0.00003 0.00000 -0.00178 -0.00144 2.22408 X13 -6.01072 0.00001 0.00000 0.00040 0.00028 -6.01044 Y13 -8.26226 -0.00002 0.00000 -0.00068 -0.00065 -8.26292 Z13 0.03136 -0.00001 0.00000 0.00065 0.00027 0.03163 X14 -3.95024 0.00000 0.00000 0.00038 0.00026 -3.94998 Y14 -8.23662 0.00003 0.00000 -0.00040 -0.00039 -8.23701 Z14 0.01937 0.00000 0.00000 0.00159 0.00101 0.02038 X15 -6.69725 -0.00001 0.00000 -0.00050 -0.00047 -6.69771 Y15 -9.16331 -0.00002 0.00000 -0.00113 -0.00128 -9.16459 Z15 1.75110 0.00000 0.00000 0.00010 -0.00031 1.75079 X16 -6.72190 -0.00002 0.00000 0.00085 0.00056 -6.72134 Y16 -9.25571 0.00001 0.00000 -0.00036 -0.00014 -9.25586 Z16 -1.62618 0.00000 0.00000 0.00024 -0.00018 -1.62635 X17 -6.88218 -0.00001 0.00000 -0.00086 -0.00140 -6.88358 Y17 -5.44795 0.00003 0.00000 0.00096 0.00152 -5.44644 Z17 -4.68301 -0.00003 0.00000 -0.00015 -0.00014 -4.68315 X18 -7.59503 -0.00001 0.00000 -0.00213 -0.00287 -7.59790 Y18 -6.45807 0.00000 0.00000 0.00209 0.00285 -6.45522 Z18 -6.49229 -0.00001 0.00000 -0.00029 -0.00032 -6.49260 Item Value Threshold Converged? 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.00000655,0.00000347,0.00000627\\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 10 minutes 26.7 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 16 21:23:48 2013.