Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88897/Gau-17818.inp" -scrdir="/home/scan-user-1/run/88897/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17819. 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 2-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6624376.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=con ver=9 ---------------------------------------------------------------------- 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=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -2.88102 -0.10056 0.02365 H -3.22227 0.93502 0.02935 H -3.25567 -0.6105 -0.86351 H -3.22243 -0.61675 0.92138 C -0.88538 0.58908 -1.25945 C -0.85757 0.5942 1.23239 C -0.88547 -1.55656 -0.02602 H -1.28143 0.06476 -2.12879 H -1.25053 1.61645 -1.243 H 0.2041 0.57559 -1.27505 H -1.25672 0.07123 2.10588 H -1.25662 1.61225 1.21994 H 0.204 -1.56336 -0.04581 H -1.25043 -2.05922 0.87021 H -1.28179 -2.04399 -0.91644 N -1.37003 -0.12234 -0.01409 C 0.60133 0.62092 1.279 N 1.76077 0.63057 1.29586 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 -2.881015 -0.100556 0.023652 2 1 0 -3.222274 0.935023 0.029350 3 1 0 -3.255674 -0.610502 -0.863507 4 1 0 -3.222431 -0.616747 0.921383 5 6 0 -0.885375 0.589078 -1.259452 6 6 0 -0.857572 0.594203 1.232386 7 6 0 -0.885466 -1.556561 -0.026022 8 1 0 -1.281434 0.064759 -2.128791 9 1 0 -1.250526 1.616452 -1.243002 10 1 0 0.204095 0.575586 -1.275046 11 1 0 -1.256718 0.071226 2.105880 12 1 0 -1.256623 1.612252 1.219937 13 1 0 0.204003 -1.563363 -0.045813 14 1 0 -1.250430 -2.059220 0.870205 15 1 0 -1.281788 -2.043994 -0.916444 16 7 0 -1.370029 -0.122340 -0.014094 17 6 0 0.601326 0.620919 1.278997 18 7 0 1.760772 0.630565 1.295859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090373 0.000000 3 H 1.089709 1.785205 0.000000 4 H 1.090385 1.789892 1.785210 0.000000 5 C 2.470735 2.691057 2.685904 3.416414 0.000000 6 C 2.457244 2.674934 3.405139 2.675010 2.491998 7 C 2.470756 3.416391 2.685944 2.691140 2.474897 8 H 2.686820 3.030147 2.440194 3.679060 1.089735 9 H 2.685335 2.443566 3.020589 3.682411 1.090460 10 H 3.414921 3.683836 3.680512 4.241113 1.089665 11 H 2.646417 2.986893 3.643877 2.395906 3.425131 12 H 2.646405 2.395813 3.643841 2.986967 2.707781 13 H 3.414962 4.241103 3.680480 3.684020 2.700494 14 H 2.685484 3.682485 3.020852 2.443795 3.417921 15 H 2.686682 3.678934 2.440067 3.029973 2.684747 16 N 1.511614 2.133241 2.124962 2.133295 1.513909 17 C 3.771355 4.034872 4.580739 4.034950 2.941941 18 N 4.868186 5.150484 5.600700 5.150566 3.678781 6 7 8 9 10 6 C 0.000000 7 C 2.492018 0.000000 8 H 3.428918 2.684605 0.000000 9 H 2.706834 3.417941 1.786989 0.000000 10 H 2.722994 2.700603 1.787910 1.788953 0.000000 11 H 1.093533 2.707863 4.234748 3.688194 3.717393 12 H 1.093536 3.425135 3.689082 2.462950 3.071370 13 H 2.723201 1.089670 3.032507 3.695963 2.467006 14 H 2.706689 1.090453 3.675082 4.239836 3.695937 15 H 3.428923 1.089731 2.432411 3.675117 3.032926 16 N 1.526355 1.513913 2.124806 2.132579 2.134237 17 C 1.459887 2.941946 3.932826 3.283431 2.585147 18 N 2.619366 3.678786 4.615559 4.060259 3.005964 11 12 13 14 15 11 H 0.000000 12 H 1.777542 0.000000 13 H 3.071705 3.717537 0.000000 14 H 2.462871 3.688097 1.788949 0.000000 15 H 3.689069 4.234725 1.787898 1.786989 0.000000 16 N 2.131806 2.131784 2.134275 2.132555 2.124800 17 C 2.106710 2.106704 2.585358 3.283178 3.932918 18 N 3.173994 3.173980 3.006149 4.059983 4.615704 16 17 18 16 N 0.000000 17 C 2.471995 0.000000 18 N 3.476314 1.159609 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): 4.4765979 1.7563651 1.7396456 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 315.9044327851 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=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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393761690 A.U. after 15 cycles NFock= 15 Conv=0.56D-09 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 160 NOA= 27 NOB= 27 NVA= 133 NVB= 133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=85047389. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.30D-15 1.75D-09 XBig12= 5.66D+01 3.91D+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= 2.96D+01 1.95D+00. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 4.03D-01 8.79D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 6.29D-04 3.20D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 7.40D-07 1.61D-04. 19 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 7.45D-10 5.84D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 6.75D-13 1.97D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 1.75D-09 XBig12= 4.06D-16 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 293 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 -1.21469 -1.07875 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74402 -0.72367 Alpha occ. eigenvalues -- -0.71782 -0.66917 -0.65223 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60037 -0.59333 -0.59176 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14117 -0.12381 -0.08299 -0.07809 Alpha virt. eigenvalues -- -0.07108 -0.06116 -0.04149 -0.03693 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01671 0.00411 0.01293 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17189 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28843 0.29389 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39366 0.41893 0.44265 0.47140 0.49043 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57855 0.58819 Alpha virt. eigenvalues -- 0.60941 0.61921 0.63650 0.64206 0.66896 Alpha virt. eigenvalues -- 0.68197 0.68247 0.69544 0.71481 0.72655 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77621 0.77824 0.80149 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99770 1.02748 1.09793 Alpha virt. eigenvalues -- 1.24653 1.25280 1.26101 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30690 1.34489 1.37102 1.45172 1.52360 Alpha virt. eigenvalues -- 1.55028 1.60006 1.60937 1.61379 1.63368 Alpha virt. eigenvalues -- 1.65753 1.66701 1.68698 1.68958 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82005 1.82650 1.83824 Alpha virt. eigenvalues -- 1.86020 1.86805 1.89076 1.89090 1.90517 Alpha virt. eigenvalues -- 1.90878 1.92030 1.94658 1.97169 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16830 2.20413 2.21350 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40794 2.43289 2.43652 Alpha virt. eigenvalues -- 2.45535 2.46556 2.47905 2.49434 2.53354 Alpha virt. eigenvalues -- 2.61616 2.65556 2.67043 2.67451 2.71156 Alpha virt. eigenvalues -- 2.71236 2.73174 2.76836 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03351 3.15006 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21975 3.22345 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31095 3.90478 3.97323 4.09732 4.30693 Alpha virt. eigenvalues -- 4.32287 4.33551 4.54455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926319 0.389360 0.391929 0.389358 -0.043513 -0.045880 2 H 0.389360 0.495958 -0.022244 -0.023095 -0.002933 -0.003098 3 H 0.391929 -0.022244 0.488267 -0.022244 -0.003010 0.003615 4 H 0.389358 -0.023095 -0.022244 0.495951 0.003738 -0.003098 5 C -0.043513 -0.002933 -0.003010 0.003738 4.953240 -0.042355 6 C -0.045880 -0.003098 0.003615 -0.003098 -0.042355 5.056414 7 C -0.043509 0.003738 -0.003012 -0.002931 -0.044241 -0.042352 8 H -0.002942 -0.000404 0.002966 0.000032 0.389953 0.003877 9 H -0.002728 0.003107 -0.000379 0.000011 0.388590 -0.001306 10 H 0.003516 0.000025 -0.000007 -0.000174 0.387882 -0.006126 11 H -0.002246 -0.000471 -0.000018 0.003454 0.003579 0.386246 12 H -0.002247 0.003455 -0.000018 -0.000470 -0.002918 0.386248 13 H 0.003515 -0.000174 -0.000007 0.000025 -0.002682 -0.006124 14 H -0.002727 0.000011 -0.000379 0.003106 0.003663 -0.001304 15 H -0.002942 0.000032 0.002967 -0.000405 -0.003285 0.003877 16 N 0.234964 -0.028732 -0.028043 -0.028728 0.229815 0.221229 17 C 0.004182 0.000126 -0.000216 0.000126 -0.005725 0.258820 18 N -0.000043 0.000001 0.000000 0.000001 -0.001583 -0.080168 7 8 9 10 11 12 1 C -0.043509 -0.002942 -0.002728 0.003516 -0.002246 -0.002247 2 H 0.003738 -0.000404 0.003107 0.000025 -0.000471 0.003455 3 H -0.003012 0.002966 -0.000379 -0.000007 -0.000018 -0.000018 4 H -0.002931 0.000032 0.000011 -0.000174 0.003454 -0.000470 5 C -0.044241 0.389953 0.388590 0.387882 0.003579 -0.002918 6 C -0.042352 0.003877 -0.001306 -0.006126 0.386246 0.386248 7 C 4.953215 -0.003284 0.003663 -0.002683 -0.002919 0.003579 8 H -0.003284 0.490772 -0.022774 -0.020525 -0.000144 -0.000047 9 H 0.003663 -0.022774 0.497753 -0.021642 0.000016 0.003120 10 H -0.002683 -0.020525 -0.021642 0.469174 0.000103 -0.000257 11 H -0.002919 -0.000144 0.000016 0.000103 0.471662 -0.020932 12 H 0.003579 -0.000047 0.003120 -0.000257 -0.020932 0.471667 13 H 0.387884 -0.000364 0.000029 0.002660 -0.000256 0.000103 14 H 0.388591 0.000030 -0.000188 0.000029 0.003120 0.000016 15 H 0.389953 0.003274 0.000030 -0.000363 -0.000047 -0.000144 16 N 0.229812 -0.028144 -0.029744 -0.027984 -0.031023 -0.031026 17 C -0.005721 0.000176 -0.001203 0.009685 -0.029259 -0.029261 18 N -0.001582 0.000025 -0.000019 0.002226 -0.000374 -0.000375 13 14 15 16 17 18 1 C 0.003515 -0.002727 -0.002942 0.234964 0.004182 -0.000043 2 H -0.000174 0.000011 0.000032 -0.028732 0.000126 0.000001 3 H -0.000007 -0.000379 0.002967 -0.028043 -0.000216 0.000000 4 H 0.000025 0.003106 -0.000405 -0.028728 0.000126 0.000001 5 C -0.002682 0.003663 -0.003285 0.229815 -0.005725 -0.001583 6 C -0.006124 -0.001304 0.003877 0.221229 0.258820 -0.080168 7 C 0.387884 0.388591 0.389953 0.229812 -0.005721 -0.001582 8 H -0.000364 0.000030 0.003274 -0.028144 0.000176 0.000025 9 H 0.000029 -0.000188 0.000030 -0.029744 -0.001203 -0.000019 10 H 0.002660 0.000029 -0.000363 -0.027984 0.009685 0.002226 11 H -0.000256 0.003120 -0.000047 -0.031023 -0.029259 -0.000374 12 H 0.000103 0.000016 -0.000144 -0.031026 -0.029261 -0.000375 13 H 0.469175 -0.021643 -0.020528 -0.027982 0.009680 0.002225 14 H -0.021643 0.497754 -0.022773 -0.029746 -0.001204 -0.000019 15 H -0.020528 -0.022773 0.490777 -0.028144 0.000176 0.000025 16 N -0.027982 -0.029746 -0.028144 6.853279 -0.037538 -0.001096 17 C 0.009680 -0.001204 0.000176 -0.037538 4.680690 0.792346 18 N 0.002225 -0.000019 0.000025 -0.001096 0.792346 6.682878 Mulliken charges: 1 1 C -0.194364 2 H 0.185336 3 H 0.189832 4 H 0.185342 5 C -0.208215 6 C -0.088515 7 C -0.208203 8 H 0.187523 9 H 0.183664 10 H 0.204460 11 H 0.219509 12 H 0.219506 13 H 0.204462 14 H 0.183662 15 H 0.187519 16 N -0.411169 17 C 0.354119 18 N -0.394470 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.366146 5 C 0.367433 6 C 0.350500 7 C 0.367441 16 N -0.411169 17 C 0.354119 18 N -0.394470 APT charges: 1 1 C 0.196361 2 H 0.054112 3 H 0.057169 4 H 0.054116 5 C 0.163511 6 C 0.364657 7 C 0.163511 8 H 0.059288 9 H 0.053175 10 H 0.072371 11 H 0.057253 12 H 0.057247 13 H 0.072372 14 H 0.053165 15 H 0.059282 16 N -0.362152 17 C -0.058251 18 N -0.117187 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.361758 5 C 0.348345 6 C 0.479156 7 C 0.348329 16 N -0.362152 17 C -0.058251 18 N -0.117187 Electronic spatial extent (au): = 932.5574 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.2778 Y= -0.6923 Z= -0.2501 Tot= 9.3070 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1276 YY= -34.4735 ZZ= -34.4732 XY= -0.6966 XZ= -3.0558 YZ= 0.1112 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5638 YY= -1.7821 ZZ= -1.7818 XY= -0.6966 XZ= -3.0558 YZ= 0.1112 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.1989 YYY= -9.5108 ZZZ= -35.3914 XYY= 21.7532 XXY= -6.3125 XXZ= -16.7722 XZZ= 18.6750 YZZ= -1.8447 YYZ= -11.8271 XYZ= -2.0523 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -569.0766 YYYY= -201.3704 ZZZZ= -271.5413 XXXY= -39.9883 XXXZ= -60.9903 YYYX= -40.6954 YYYZ= -22.5779 ZZZX= -54.8804 ZZZY= -23.5117 XXYY= -136.4037 XXZZ= -152.0641 YYZZ= -79.4730 XXYZ= -9.9615 YYXZ= -17.7959 ZZXY= -10.9140 N-N= 3.159044327851D+02 E-N=-1.330067847220D+03 KE= 3.033943330951D+02 Exact polarizability: 70.355 2.195 52.903 3.820 0.988 54.055 Approx polarizability: 107.963 1.302 72.872 2.268 0.891 73.911 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 --- -4.3090 -3.5018 -0.0012 -0.0010 -0.0010 5.3613 Low frequencies --- 91.6075 153.8468 211.3408 Diagonal vibrational polarizability: 2.6789964 18.8095779 13.6858263 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 -- 91.6064 153.8467 211.3408 Red. masses -- 3.0638 5.3672 1.0721 Frc consts -- 0.0151 0.0748 0.0282 IR Inten -- 6.1764 8.5431 0.3814 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 -0.06 0.02 -0.07 -0.12 0.00 0.02 -0.01 2 1 0.10 0.14 -0.14 -0.06 -0.10 -0.17 0.03 0.03 0.34 3 1 0.00 0.09 -0.05 0.18 -0.10 -0.17 0.00 0.34 -0.20 4 1 -0.10 0.19 -0.05 -0.06 -0.10 -0.17 -0.03 -0.28 -0.20 5 6 0.14 -0.03 0.09 0.13 0.08 0.13 0.03 -0.01 0.01 6 6 0.00 -0.17 0.10 -0.12 0.07 0.12 0.00 -0.01 0.01 7 6 -0.14 -0.09 -0.02 0.13 0.07 0.14 -0.03 -0.01 0.01 8 1 0.04 0.12 0.04 0.27 0.06 0.08 0.29 -0.19 0.00 9 1 0.33 0.04 0.17 0.05 0.06 0.10 -0.22 -0.10 -0.15 10 1 0.13 -0.23 0.09 0.13 0.16 0.27 0.03 0.25 0.18 11 1 0.11 -0.33 0.05 -0.13 0.05 0.10 -0.02 0.00 0.01 12 1 -0.11 -0.21 0.26 -0.13 0.06 0.09 0.02 -0.01 0.00 13 1 -0.13 -0.19 0.15 0.13 0.15 0.27 -0.03 -0.03 -0.30 14 1 -0.33 -0.13 -0.12 0.05 0.06 0.10 0.22 0.08 0.16 15 1 -0.04 0.02 -0.12 0.27 0.04 0.09 -0.29 -0.10 0.17 16 7 0.00 -0.05 0.03 0.02 0.04 0.07 0.00 0.00 0.00 17 6 0.00 0.02 -0.01 -0.12 0.03 0.04 0.00 -0.02 0.01 18 7 0.00 0.22 -0.13 -0.11 -0.22 -0.38 0.00 0.04 -0.02 4 5 6 A A A Frequencies -- 284.4372 285.2051 327.8106 Red. masses -- 1.0426 1.0461 2.9801 Frc consts -- 0.0497 0.0501 0.1887 IR Inten -- 0.0807 0.0630 0.7252 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.01 -0.01 0.00 0.06 0.11 0.20 2 1 -0.01 -0.02 0.43 0.01 -0.01 0.17 0.18 0.15 0.27 3 1 0.00 0.35 -0.20 0.01 0.14 -0.08 -0.16 0.16 0.27 4 1 0.00 -0.38 -0.20 0.01 -0.15 -0.08 0.18 0.16 0.26 5 6 -0.01 -0.01 0.00 0.02 -0.01 0.00 0.07 -0.14 -0.08 6 6 0.01 0.03 -0.02 -0.02 0.01 0.00 -0.07 0.01 0.02 7 6 -0.01 -0.01 0.02 0.02 0.00 0.00 0.07 0.00 -0.16 8 1 -0.08 0.03 0.00 -0.36 0.26 0.01 0.12 -0.28 -0.02 9 1 0.06 0.01 0.03 0.42 0.13 0.22 0.05 -0.14 -0.26 10 1 -0.01 -0.08 -0.05 0.01 -0.42 -0.22 0.07 -0.13 -0.03 11 1 0.00 0.07 0.00 -0.03 0.02 0.00 -0.13 -0.01 -0.02 12 1 0.02 0.03 -0.06 -0.02 0.01 -0.02 -0.13 -0.01 -0.02 13 1 0.00 -0.01 0.39 0.02 0.01 -0.28 0.07 0.04 -0.13 14 1 -0.33 -0.10 -0.17 0.27 0.08 0.14 0.06 -0.16 -0.25 15 1 0.30 0.10 -0.18 -0.21 -0.08 0.15 0.12 0.13 -0.25 16 7 0.00 0.00 0.00 0.01 0.00 0.00 0.05 -0.01 -0.02 17 6 0.01 0.02 -0.02 -0.02 0.02 0.01 -0.11 0.08 0.13 18 7 0.01 -0.01 0.01 -0.02 -0.01 -0.01 -0.11 -0.04 -0.06 7 8 9 A A A Frequencies -- 352.3292 377.8595 416.6925 Red. masses -- 2.8566 2.6774 3.5604 Frc consts -- 0.2089 0.2252 0.3642 IR Inten -- 0.0362 0.0459 0.3653 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 -0.08 0.00 -0.07 0.04 -0.06 0.08 0.13 2 1 0.12 0.17 -0.05 -0.08 -0.09 -0.02 0.05 0.11 0.20 3 1 0.00 0.23 -0.13 0.00 -0.16 0.09 -0.27 0.11 0.20 4 1 -0.12 0.13 -0.13 0.08 -0.03 0.09 0.05 0.12 0.20 5 6 -0.15 -0.05 -0.12 0.04 0.03 0.01 0.13 0.05 0.07 6 6 0.00 -0.12 0.07 0.00 0.09 -0.05 -0.05 -0.08 -0.13 7 6 0.15 0.08 0.11 -0.04 0.00 -0.03 0.14 0.04 0.08 8 1 -0.31 -0.12 -0.01 0.03 0.09 -0.02 0.29 0.15 -0.05 9 1 -0.14 -0.05 -0.14 0.11 0.05 0.05 0.18 0.07 0.11 10 1 -0.15 -0.06 -0.31 0.04 -0.04 0.04 0.14 0.02 0.28 11 1 -0.06 -0.22 -0.03 -0.38 0.47 0.00 0.02 -0.05 -0.09 12 1 0.06 -0.09 0.21 0.38 0.24 -0.40 0.02 -0.05 -0.09 13 1 0.15 0.24 0.21 -0.04 -0.05 0.01 0.14 0.24 0.16 14 1 0.14 0.10 0.12 -0.11 -0.02 -0.07 0.18 0.06 0.12 15 1 0.31 -0.06 0.11 -0.03 0.06 -0.07 0.29 -0.12 0.10 16 7 0.00 0.02 -0.01 0.00 0.01 -0.01 -0.06 -0.03 -0.04 17 6 0.00 -0.17 0.10 0.00 -0.27 0.16 -0.07 -0.16 -0.27 18 7 0.00 0.06 -0.04 0.00 0.14 -0.08 -0.08 0.04 0.06 10 11 12 A A A Frequencies -- 435.6649 442.9298 570.7368 Red. masses -- 2.6570 2.2933 4.0937 Frc consts -- 0.2971 0.2651 0.7857 IR Inten -- 0.9250 0.0330 1.7444 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.03 0.05 0.00 0.12 -0.07 0.27 -0.01 -0.02 2 1 0.23 0.05 0.10 0.25 0.21 -0.15 0.16 -0.05 -0.08 3 1 0.00 0.06 0.11 0.00 0.21 -0.12 0.41 -0.04 -0.07 4 1 0.23 0.07 0.10 -0.25 0.24 -0.10 0.16 -0.04 -0.08 5 6 -0.05 0.17 -0.06 -0.10 -0.01 0.15 -0.06 -0.06 0.03 6 6 -0.02 -0.04 -0.08 0.00 0.07 -0.04 -0.03 0.05 0.09 7 6 -0.05 -0.14 0.11 0.10 -0.13 -0.06 -0.06 0.06 -0.03 8 1 -0.09 0.28 -0.11 -0.11 0.07 0.10 -0.21 -0.24 0.21 9 1 -0.21 0.11 0.18 -0.18 -0.05 0.28 -0.12 -0.08 -0.09 10 1 -0.05 0.34 -0.18 -0.10 0.09 0.07 -0.06 -0.01 -0.20 11 1 -0.08 -0.06 -0.11 -0.07 0.34 0.09 0.04 0.06 0.13 12 1 -0.08 -0.07 -0.11 0.07 0.10 -0.34 0.04 0.09 0.12 13 1 -0.05 -0.32 0.20 0.10 -0.02 -0.11 -0.06 -0.16 -0.11 14 1 -0.20 0.10 0.19 0.18 -0.26 -0.10 -0.12 -0.04 -0.12 15 1 -0.09 -0.24 0.18 0.10 -0.05 -0.11 -0.21 0.31 -0.10 16 7 0.12 -0.05 -0.09 0.00 -0.13 0.07 0.12 0.08 0.14 17 6 -0.06 0.03 0.05 0.00 0.03 -0.02 -0.11 -0.15 -0.27 18 7 -0.06 -0.01 -0.02 0.00 0.00 0.00 -0.13 0.03 0.05 13 14 15 A A A Frequencies -- 745.7292 895.1435 911.6636 Red. masses -- 4.2057 3.2345 2.6650 Frc consts -- 1.3780 1.5270 1.3050 IR Inten -- 0.2538 28.0606 19.4851 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.01 -0.01 -0.19 0.02 0.04 0.00 -0.04 0.02 2 1 0.16 -0.01 -0.01 -0.32 -0.02 -0.10 0.28 0.05 -0.05 3 1 0.15 0.00 -0.01 0.25 -0.05 -0.09 0.00 0.07 -0.04 4 1 0.16 -0.01 -0.01 -0.32 -0.07 -0.06 -0.27 0.07 -0.01 5 6 -0.09 -0.13 0.23 0.05 0.05 -0.02 0.07 0.07 -0.16 6 6 0.01 -0.15 -0.26 0.07 -0.13 -0.22 0.00 -0.12 0.07 7 6 -0.09 0.27 0.00 0.05 -0.04 0.03 -0.07 0.17 0.02 8 1 -0.03 -0.05 0.16 -0.15 -0.18 0.22 0.01 0.10 -0.15 9 1 -0.07 -0.13 0.26 -0.03 0.02 -0.16 -0.05 0.02 0.05 10 1 -0.09 -0.11 0.26 0.05 0.08 -0.28 0.08 0.14 -0.18 11 1 -0.07 -0.14 -0.29 0.09 -0.05 -0.17 -0.14 0.37 0.31 12 1 -0.07 -0.18 -0.27 0.09 -0.12 -0.13 0.14 -0.08 -0.47 13 1 -0.09 0.28 0.04 0.05 -0.28 -0.07 -0.08 0.23 -0.03 14 1 -0.07 0.29 0.02 -0.03 -0.15 -0.06 0.06 -0.03 -0.04 15 1 -0.03 0.16 0.03 -0.15 0.28 -0.05 -0.01 0.18 -0.01 16 7 0.00 -0.03 -0.05 0.15 0.10 0.18 0.00 -0.18 0.10 17 6 0.01 0.06 0.10 -0.05 0.03 0.04 0.00 0.06 -0.03 18 7 0.01 -0.01 -0.02 -0.07 -0.01 -0.01 0.00 -0.01 0.01 16 17 18 A A A Frequencies -- 963.3233 990.4121 1008.1713 Red. masses -- 2.9022 2.9472 1.5849 Frc consts -- 1.5868 1.7033 0.9491 IR Inten -- 14.3917 20.3721 2.1834 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.02 0.04 0.06 0.01 0.01 0.00 -0.04 0.02 2 1 -0.06 -0.05 -0.10 -0.06 -0.03 -0.07 0.23 0.04 -0.05 3 1 0.46 -0.02 -0.04 0.23 -0.03 -0.05 0.00 0.09 -0.05 4 1 -0.06 -0.06 -0.09 -0.05 -0.05 -0.07 -0.23 0.06 -0.01 5 6 -0.01 0.09 -0.09 -0.03 0.01 -0.03 0.01 -0.02 -0.06 6 6 -0.13 -0.06 -0.10 0.32 0.00 -0.01 0.00 0.14 -0.08 7 6 -0.01 -0.12 0.03 -0.03 -0.03 -0.01 -0.01 0.04 0.04 8 1 0.11 -0.05 -0.05 0.15 0.09 -0.17 0.08 0.19 -0.22 9 1 0.21 0.17 -0.31 0.11 0.06 -0.03 -0.03 -0.04 0.23 10 1 -0.02 -0.19 0.23 -0.03 -0.11 0.24 0.02 0.10 0.07 11 1 -0.14 -0.01 -0.08 0.47 0.06 0.10 0.32 -0.32 -0.21 12 1 -0.15 -0.06 -0.05 0.47 0.06 0.10 -0.32 0.02 0.38 13 1 -0.02 0.29 -0.05 -0.03 0.26 0.03 -0.02 -0.01 -0.12 14 1 0.20 -0.35 -0.01 0.11 -0.05 0.04 0.03 -0.22 -0.08 15 1 0.11 -0.02 -0.07 0.15 -0.19 -0.01 -0.08 0.29 -0.06 16 7 -0.19 0.07 0.13 -0.11 -0.01 -0.01 0.00 -0.08 0.04 17 6 0.05 0.01 0.02 -0.11 0.03 0.05 0.00 -0.07 0.04 18 7 0.08 0.00 0.00 -0.18 -0.01 -0.01 0.00 0.01 -0.01 19 20 21 A A A Frequencies -- 1078.0244 1139.6783 1139.8837 Red. masses -- 1.1928 1.3167 1.3265 Frc consts -- 0.8167 1.0076 1.0155 IR Inten -- 0.0082 0.1566 1.0178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.04 0.00 -0.02 0.00 -0.02 0.06 0.10 2 1 0.37 0.06 -0.10 0.11 0.01 0.00 -0.29 -0.03 -0.21 3 1 0.00 0.15 -0.09 -0.05 0.04 -0.01 0.56 -0.04 -0.08 4 1 -0.37 0.11 0.00 -0.06 0.04 0.01 -0.31 -0.16 -0.13 5 6 -0.06 0.04 0.00 0.06 0.07 0.04 0.00 -0.05 -0.02 6 6 0.00 0.00 0.00 0.00 0.06 -0.04 -0.02 0.02 0.03 7 6 0.06 0.02 -0.04 -0.06 0.00 -0.07 -0.01 0.01 -0.07 8 1 0.14 -0.10 0.00 -0.20 -0.26 0.36 0.06 0.16 -0.18 9 1 0.22 0.15 -0.28 -0.08 0.02 -0.26 -0.03 -0.07 0.23 10 1 -0.06 -0.26 0.27 0.06 -0.01 -0.32 0.00 0.09 0.06 11 1 0.00 0.01 0.01 0.31 -0.02 0.06 -0.09 -0.03 -0.04 12 1 0.00 0.00 -0.01 -0.29 -0.06 0.00 -0.15 -0.03 -0.05 13 1 0.06 -0.36 0.09 -0.06 0.27 0.14 -0.01 0.05 0.14 14 1 -0.22 0.32 0.01 0.08 0.19 0.10 -0.02 0.27 0.08 15 1 -0.14 -0.05 0.09 0.19 -0.40 0.04 0.10 -0.31 0.05 16 7 0.00 0.00 0.00 0.00 -0.04 0.03 0.05 -0.01 -0.02 17 6 0.00 0.00 0.00 0.00 -0.04 0.03 0.01 -0.01 -0.02 18 7 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1221.9563 1259.3417 1295.5816 Red. masses -- 1.2969 1.8138 1.9418 Frc consts -- 1.1410 1.6948 1.9203 IR Inten -- 0.0176 1.1272 0.3111 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.05 0.05 -0.01 -0.01 -0.03 -0.05 -0.08 2 1 -0.36 -0.03 0.11 0.01 -0.02 0.04 0.19 0.02 0.22 3 1 0.00 -0.17 0.10 -0.04 0.01 0.02 -0.33 0.01 0.02 4 1 0.36 -0.11 -0.03 0.02 0.04 0.00 0.19 0.18 0.13 5 6 -0.04 0.02 -0.03 0.10 -0.06 -0.03 -0.05 -0.05 -0.07 6 6 0.00 0.01 -0.01 -0.02 -0.03 -0.05 -0.03 -0.02 -0.04 7 6 0.04 0.04 -0.01 0.10 0.00 -0.06 -0.05 -0.03 -0.08 8 1 0.11 -0.02 -0.07 -0.23 0.15 0.00 0.15 0.16 -0.29 9 1 0.12 0.08 -0.07 -0.27 -0.19 0.30 0.15 0.01 0.25 10 1 -0.04 -0.13 0.19 0.10 0.28 -0.21 -0.05 0.08 0.30 11 1 0.39 0.12 0.25 0.17 0.10 0.12 0.01 0.06 0.03 12 1 -0.39 -0.15 -0.23 0.17 0.06 0.15 0.01 0.00 0.06 13 1 0.04 -0.23 0.01 0.10 -0.33 0.14 -0.05 0.21 0.22 14 1 -0.12 0.10 -0.03 -0.27 0.36 -0.02 0.15 0.21 0.14 15 1 -0.11 0.05 0.06 -0.23 -0.07 0.13 0.16 -0.33 -0.01 16 7 0.00 -0.07 0.04 -0.17 0.04 0.06 0.09 0.09 0.16 17 6 0.00 -0.04 0.02 0.00 0.01 0.02 0.00 0.00 0.00 18 7 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1332.8776 1395.1480 1454.0349 Red. masses -- 1.4930 1.3772 1.1410 Frc consts -- 1.5628 1.5794 1.4213 IR Inten -- 3.3734 7.7825 8.3673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.03 0.03 -0.01 -0.02 0.01 -0.01 0.00 2 1 0.17 0.00 -0.11 -0.09 -0.05 0.07 -0.04 -0.02 -0.02 3 1 0.00 0.20 -0.11 -0.19 0.03 0.05 -0.05 0.04 0.00 4 1 -0.16 0.10 0.06 -0.09 0.09 -0.01 -0.07 0.02 -0.01 5 6 0.00 -0.06 0.02 0.02 -0.01 0.00 0.02 0.03 -0.07 6 6 0.00 -0.04 0.02 0.14 0.03 0.05 0.00 0.00 0.00 7 6 0.00 -0.04 0.04 0.02 0.00 -0.01 -0.02 0.06 0.01 8 1 -0.04 0.14 -0.09 -0.05 0.07 -0.02 -0.23 -0.28 0.24 9 1 -0.01 -0.06 0.08 -0.04 -0.02 -0.02 -0.18 -0.06 0.38 10 1 0.00 0.15 -0.02 0.02 0.06 -0.04 0.02 -0.19 0.40 11 1 0.40 0.24 0.38 -0.47 -0.23 -0.39 0.02 0.03 0.03 12 1 -0.40 -0.21 -0.39 -0.47 -0.22 -0.40 -0.02 -0.01 -0.02 13 1 0.00 0.09 -0.12 0.02 -0.07 0.03 -0.02 -0.37 -0.04 14 1 0.01 -0.09 0.01 -0.04 0.00 -0.03 0.16 -0.31 -0.12 15 1 0.04 0.14 -0.08 -0.05 -0.05 0.05 0.20 -0.29 0.09 16 7 0.00 0.14 -0.08 -0.05 0.03 0.05 0.00 0.03 -0.02 17 6 0.00 -0.03 0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 18 7 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1454.9024 1475.2789 1484.6770 Red. masses -- 1.1437 1.0920 1.0426 Frc consts -- 1.4264 1.4002 1.3541 IR Inten -- 8.3766 2.7885 0.2019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 -0.02 0.01 0.02 0.00 0.03 -0.02 2 1 0.42 0.15 0.02 0.16 0.06 -0.21 0.16 0.07 0.18 3 1 0.41 -0.08 -0.15 -0.01 0.00 0.01 0.00 -0.33 0.19 4 1 0.42 -0.06 0.14 0.16 -0.21 -0.05 -0.16 -0.13 -0.15 5 6 0.00 -0.02 0.03 0.00 0.01 -0.01 0.03 -0.02 0.00 6 6 0.01 0.00 0.01 0.07 -0.02 -0.03 0.00 0.00 0.00 7 6 -0.01 0.05 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.01 8 1 0.06 0.15 -0.11 0.02 -0.14 0.07 -0.31 0.29 -0.03 9 1 0.06 0.01 -0.17 0.06 0.02 0.13 -0.16 -0.07 -0.30 10 1 0.00 0.11 -0.17 0.00 0.03 -0.01 0.02 0.00 0.25 11 1 -0.02 -0.05 -0.04 -0.35 0.50 0.10 0.01 0.00 0.00 12 1 -0.03 -0.01 -0.08 -0.35 -0.17 0.48 -0.01 0.00 -0.01 13 1 -0.01 -0.31 0.00 0.00 -0.02 0.02 -0.02 -0.22 -0.13 14 1 0.10 -0.24 -0.11 0.06 0.10 0.08 0.16 0.22 0.21 15 1 0.11 -0.26 0.11 0.02 0.13 -0.09 0.31 0.17 -0.23 16 7 -0.04 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -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 -- 1495.2671 1495.9874 1502.4984 Red. masses -- 1.0598 1.0398 1.1348 Frc consts -- 1.3961 1.3710 1.5094 IR Inten -- 3.3858 0.3406 2.6145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 0.00 -0.01 0.01 -0.06 0.01 0.01 2 1 -0.02 -0.01 0.46 -0.09 -0.03 -0.11 0.30 0.12 -0.14 3 1 0.38 -0.08 -0.15 -0.02 0.17 -0.09 0.17 -0.04 -0.07 4 1 -0.01 0.41 0.22 0.09 0.05 0.07 0.30 -0.18 0.03 5 6 0.01 0.03 -0.01 0.01 0.03 0.02 0.02 0.02 -0.05 6 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 7 6 0.01 -0.02 0.02 -0.02 0.00 -0.03 0.02 -0.05 -0.01 8 1 0.06 -0.03 0.00 0.15 0.16 -0.14 -0.29 -0.12 0.18 9 1 -0.27 -0.08 0.10 -0.40 -0.13 -0.06 -0.09 -0.02 0.14 10 1 0.01 -0.32 0.01 0.00 -0.43 -0.10 0.02 -0.04 0.37 11 1 -0.10 0.12 0.02 0.02 0.00 0.01 0.04 -0.21 -0.10 12 1 -0.10 -0.04 0.11 -0.01 -0.01 -0.02 0.04 0.02 -0.23 13 1 0.01 0.15 -0.23 0.00 -0.15 0.45 0.02 0.34 0.16 14 1 -0.23 0.13 0.00 0.42 -0.02 0.14 -0.09 0.13 0.05 15 1 0.05 0.03 -0.04 -0.15 0.20 -0.07 -0.29 0.22 -0.01 16 7 0.00 -0.01 -0.01 0.00 0.01 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 34 35 36 A A A Frequencies -- 1519.0720 1520.3170 1532.4735 Red. masses -- 1.0527 1.0569 1.0568 Frc consts -- 1.4312 1.4393 1.4622 IR Inten -- 34.5051 46.7222 60.5897 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 2 1 -0.29 -0.11 -0.27 0.06 0.02 0.00 -0.12 -0.05 0.32 3 1 0.00 0.48 -0.28 0.06 -0.01 -0.02 0.22 -0.04 -0.08 4 1 0.29 0.18 0.23 0.06 -0.01 0.02 -0.12 0.30 0.12 5 6 0.01 -0.01 -0.01 -0.02 0.02 -0.02 -0.01 -0.02 -0.01 6 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 0.00 0.00 7 6 -0.01 0.00 0.01 -0.02 -0.02 0.01 -0.01 0.01 -0.02 8 1 -0.24 0.12 0.03 0.29 -0.35 0.07 -0.19 -0.11 0.14 9 1 0.04 0.01 -0.19 0.16 0.06 0.38 0.33 0.11 -0.03 10 1 0.01 0.13 0.19 -0.01 0.02 -0.26 0.00 0.38 0.11 11 1 -0.04 -0.03 -0.04 0.07 -0.20 -0.07 -0.03 0.06 0.02 12 1 0.05 0.02 0.04 0.07 0.04 -0.21 -0.02 -0.01 0.07 13 1 -0.01 -0.10 -0.22 -0.01 -0.23 -0.11 0.00 -0.10 0.39 14 1 -0.04 0.18 0.09 0.15 0.29 0.24 0.33 -0.08 0.08 15 1 0.24 0.04 -0.12 0.29 0.23 -0.26 -0.19 0.18 -0.02 16 7 0.00 -0.04 0.02 -0.04 0.00 0.01 -0.01 -0.02 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 2384.6209 3086.8752 3089.0999 Red. masses -- 12.6093 1.0428 1.0422 Frc consts -- 42.2453 5.8543 5.8597 IR Inten -- 7.6490 0.7259 0.0821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 2 1 0.00 0.00 0.00 -0.13 0.43 0.00 -0.08 0.27 0.00 3 1 0.00 0.00 0.00 -0.13 -0.19 -0.33 -0.09 -0.13 -0.22 4 1 0.00 0.00 0.00 -0.13 -0.21 0.37 -0.08 -0.14 0.23 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 6 6 -0.10 0.00 0.00 -0.03 0.02 0.03 0.03 -0.02 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 8 1 0.00 0.00 0.00 0.02 0.03 0.04 0.08 0.11 0.18 9 1 0.00 0.00 0.00 0.02 -0.05 0.00 0.09 -0.24 -0.01 10 1 0.00 0.00 0.00 -0.04 0.00 0.00 -0.22 0.01 0.00 11 1 -0.06 0.02 0.00 0.17 0.23 -0.36 -0.17 -0.23 0.36 12 1 -0.06 -0.01 0.01 0.17 -0.43 0.01 -0.17 0.43 -0.02 13 1 0.00 0.00 0.00 -0.05 0.00 0.00 -0.22 0.00 0.00 14 1 0.00 0.00 0.00 0.02 0.02 -0.04 0.09 0.12 -0.22 15 1 0.00 0.00 0.00 0.02 0.02 0.04 0.08 0.10 0.19 16 7 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.80 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.58 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3089.7310 3096.2218 3144.2258 Red. masses -- 1.0302 1.0359 1.1090 Frc consts -- 5.7943 5.8508 6.4596 IR Inten -- 0.4447 0.3131 2.1377 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.00 -0.08 0.26 0.00 0.01 -0.03 0.00 3 1 0.00 0.00 0.00 -0.08 -0.12 -0.20 0.00 0.00 0.00 4 1 0.00 0.00 -0.01 -0.08 -0.13 0.23 -0.01 -0.01 0.03 5 6 0.01 0.02 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.02 -0.01 -0.02 0.00 -0.08 0.05 7 6 -0.01 0.03 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 8 1 0.15 0.20 0.32 -0.12 -0.16 -0.25 -0.01 -0.01 -0.02 9 1 0.15 -0.40 -0.01 -0.12 0.33 0.01 0.00 -0.01 0.00 10 1 -0.39 0.01 0.00 0.32 -0.01 0.00 0.01 0.00 0.00 11 1 0.00 0.00 -0.01 -0.09 -0.13 0.21 0.26 0.34 -0.56 12 1 0.00 0.01 0.00 -0.09 0.24 -0.01 -0.26 0.65 -0.01 13 1 0.39 0.00 -0.01 0.32 0.00 -0.01 -0.01 0.00 0.00 14 1 -0.15 -0.19 0.35 -0.12 -0.16 0.29 0.00 0.00 0.01 15 1 -0.15 -0.17 -0.33 -0.12 -0.14 -0.26 0.01 0.01 0.01 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 -- 3188.9139 3191.8006 3192.4068 Red. masses -- 1.1093 1.1099 1.1092 Frc consts -- 6.6467 6.6617 6.6603 IR Inten -- 0.0068 0.0757 0.1562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.04 0.00 -0.03 -0.06 0.00 -0.05 0.02 2 1 -0.18 0.57 0.01 -0.07 0.22 -0.01 -0.12 0.37 0.00 3 1 0.00 -0.01 0.00 0.18 0.26 0.46 0.01 0.01 0.03 4 1 0.18 0.28 -0.50 -0.08 -0.14 0.22 0.11 0.16 -0.29 5 6 -0.01 0.03 0.01 -0.01 0.05 0.02 0.01 -0.05 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 -0.03 -0.01 0.00 0.05 -0.01 0.00 0.06 8 1 -0.08 -0.10 -0.17 -0.13 -0.17 -0.27 0.13 0.16 0.27 9 1 0.10 -0.27 -0.01 0.15 -0.40 -0.01 -0.15 0.41 0.01 10 1 0.11 0.00 0.00 0.12 0.01 0.00 -0.12 0.00 0.00 11 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.02 -0.03 12 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 13 1 -0.11 0.00 0.00 0.10 0.00 0.01 0.13 0.00 0.01 14 1 -0.10 -0.13 0.23 0.13 0.16 -0.30 0.17 0.22 -0.40 15 1 0.08 0.09 0.17 -0.12 -0.13 -0.25 -0.15 -0.17 -0.31 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 -- 3196.0741 3197.3433 3201.2364 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6732 6.6850 6.6976 IR Inten -- 0.0389 0.0016 0.3422 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.02 2 1 -0.08 0.26 -0.01 0.01 -0.03 0.00 -0.02 0.07 0.00 3 1 0.20 0.28 0.49 0.00 0.00 -0.01 0.06 0.08 0.15 4 1 -0.08 -0.14 0.22 -0.01 -0.01 0.02 -0.02 -0.04 0.06 5 6 0.03 -0.04 -0.01 -0.06 0.00 -0.03 -0.06 -0.01 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 0.01 -0.04 0.06 0.02 0.02 -0.06 -0.02 -0.03 8 1 0.07 0.08 0.14 0.14 0.20 0.31 0.16 0.22 0.36 9 1 -0.13 0.35 0.01 0.04 -0.13 -0.01 0.01 -0.05 -0.01 10 1 -0.25 0.00 0.00 0.56 -0.01 0.00 0.52 -0.01 0.00 11 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.26 0.00 0.00 -0.56 0.00 0.01 0.51 0.00 -0.01 14 1 -0.13 -0.17 0.32 -0.04 -0.06 0.12 0.01 0.02 -0.05 15 1 0.07 0.08 0.14 -0.14 -0.17 -0.34 0.16 0.19 0.37 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 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 1 and mass 1.00783 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 -- 403.150171027.543301037.41891 X 0.87784 -0.47896 0.00014 Y 0.23867 0.43769 0.86687 Z 0.41526 0.76094 -0.49853 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21484 0.08429 0.08349 Rotational constants (GHZ): 4.47660 1.75637 1.73965 Zero-point vibrational energy 426591.0 (Joules/Mol) 101.95770 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 131.80 221.35 304.07 409.24 410.35 (Kelvin) 471.65 506.92 543.65 599.53 626.82 637.28 821.16 1072.94 1287.91 1311.68 1386.01 1424.98 1450.53 1551.03 1639.74 1640.04 1758.12 1811.91 1864.05 1917.71 2007.30 2092.03 2093.28 2122.59 2136.12 2151.35 2152.39 2161.76 2185.60 2187.39 2204.88 3430.93 4441.32 4444.52 4445.43 4454.77 4523.83 4588.13 4592.28 4593.16 4598.43 4600.26 4605.86 Zero-point correction= 0.162480 (Hartree/Particle) Thermal correction to Energy= 0.170712 Thermal correction to Enthalpy= 0.171656 Thermal correction to Gibbs Free Energy= 0.130634 Sum of electronic and zero-point Energies= -306.231282 Sum of electronic and thermal Energies= -306.223050 Sum of electronic and thermal Enthalpies= -306.222106 Sum of electronic and thermal Free Energies= -306.263128 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.123 30.277 86.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.346 24.315 19.093 Vibration 1 0.602 1.955 3.625 Vibration 2 0.619 1.898 2.624 Vibration 3 0.643 1.824 2.032 Vibration 4 0.683 1.703 1.507 Vibration 5 0.683 1.701 1.502 Vibration 6 0.711 1.620 1.271 Vibration 7 0.729 1.570 1.156 Vibration 8 0.748 1.517 1.048 Vibration 9 0.780 1.434 0.903 Vibration 10 0.796 1.392 0.840 Vibration 11 0.803 1.376 0.817 Vibration 12 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.817990D-60 -60.087252 -138.356011 Total V=0 0.444811D+15 14.648175 33.728670 Vib (Bot) 0.899035D-73 -73.046223 -168.195145 Vib (Bot) 1 0.224381D+01 0.350986 0.808174 Vib (Bot) 2 0.131651D+01 0.119425 0.274986 Vib (Bot) 3 0.939285D+00 -0.027202 -0.062636 Vib (Bot) 4 0.674346D+00 -0.171118 -0.394013 Vib (Bot) 5 0.672253D+00 -0.172467 -0.397120 Vib (Bot) 6 0.570748D+00 -0.243556 -0.560807 Vib (Bot) 7 0.522863D+00 -0.281612 -0.648435 Vib (Bot) 8 0.479214D+00 -0.319470 -0.735607 Vib (Bot) 9 0.422451D+00 -0.374223 -0.861681 Vib (Bot) 10 0.398164D+00 -0.399938 -0.920891 Vib (Bot) 11 0.389379D+00 -0.409628 -0.943203 Vib (Bot) 12 0.269465D+00 -0.569498 -1.311318 Vib (V=0) 0.488882D+02 1.689204 3.889535 Vib (V=0) 1 0.279884D+01 0.446978 1.029206 Vib (V=0) 2 0.190826D+01 0.280638 0.646194 Vib (V=0) 3 0.156408D+01 0.194258 0.447295 Vib (V=0) 4 0.133949D+01 0.126939 0.292288 Vib (V=0) 5 0.133781D+01 0.126394 0.291033 Vib (V=0) 6 0.125878D+01 0.099951 0.230146 Vib (V=0) 7 0.122345D+01 0.087588 0.201678 Vib (V=0) 8 0.119257D+01 0.076482 0.176107 Vib (V=0) 9 0.115457D+01 0.062421 0.143730 Vib (V=0) 10 0.113917D+01 0.056587 0.130297 Vib (V=0) 11 0.113373D+01 0.054510 0.125514 Vib (V=0) 12 0.106799D+01 0.028567 0.065777 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234670D+06 5.370457 12.365934 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000968 -0.000000368 -0.000000263 2 1 0.000000572 0.000000665 0.000000754 3 1 -0.000000295 0.000000832 0.000000933 4 1 0.000000572 0.000000436 0.000000393 5 6 -0.000000271 -0.000000504 0.000000749 6 6 0.000000316 -0.000000946 -0.000000717 7 6 -0.000000965 0.000000856 0.000000215 8 1 -0.000000642 0.000000316 0.000000219 9 1 -0.000000123 0.000000488 0.000000034 10 1 -0.000000465 -0.000000009 -0.000000290 11 1 0.000000598 0.000000262 0.000000005 12 1 0.000000390 -0.000000054 0.000000644 13 1 -0.000000156 -0.000000392 -0.000000447 14 1 -0.000000152 -0.000000300 -0.000000425 15 1 -0.000000983 0.000000187 -0.000000477 16 7 0.000000975 0.000000145 -0.000000056 17 6 0.000000068 -0.000000910 -0.000000486 18 7 0.000001527 -0.000000706 -0.000000785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001527 RMS 0.000000584 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 --- 0.00104 0.00236 0.00321 0.00331 0.00612 Eigenvalues --- 0.01021 0.01212 0.01567 0.01715 0.02436 Eigenvalues --- 0.02928 0.05335 0.06357 0.06420 0.06553 Eigenvalues --- 0.06727 0.06895 0.07503 0.08052 0.08655 Eigenvalues --- 0.10271 0.10833 0.11017 0.11029 0.11910 Eigenvalues --- 0.12747 0.12766 0.15817 0.18585 0.19353 Eigenvalues --- 0.19882 0.22989 0.39721 0.42181 0.42482 Eigenvalues --- 0.55540 0.62363 0.65408 0.65707 0.76025 Eigenvalues --- 0.77868 0.83235 0.87274 0.90306 0.91532 Eigenvalues --- 0.93383 0.93990 2.74569 Angle between quadratic step and forces= 79.71 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000017 0.000002 0.000002 -0.000001 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.44433 0.00000 0.00000 0.00000 0.00001 -5.44432 Y1 -0.19002 0.00000 0.00000 0.00002 0.00001 -0.19001 Z1 0.04470 0.00000 0.00000 0.00000 0.00000 0.04469 X2 -6.08922 0.00000 0.00000 0.00004 0.00003 -6.08918 Y2 1.76694 0.00000 0.00000 0.00003 0.00002 1.76696 Z2 0.05546 0.00000 0.00000 0.00001 0.00000 0.05547 X3 -6.15233 0.00000 0.00000 -0.00002 -0.00001 -6.15234 Y3 -1.15368 0.00000 0.00000 0.00003 0.00002 -1.15366 Z3 -1.63179 0.00000 0.00000 0.00001 0.00000 -1.63179 X4 -6.08951 0.00000 0.00000 0.00000 0.00001 -6.08950 Y4 -1.16548 0.00000 0.00000 0.00003 0.00002 -1.16546 Z4 1.74116 0.00000 0.00000 0.00001 0.00000 1.74117 X5 -1.67312 0.00000 0.00000 0.00002 0.00001 -1.67310 Y5 1.11320 0.00000 0.00000 -0.00002 -0.00001 1.11318 Z5 -2.38002 0.00000 0.00000 0.00000 0.00000 -2.38002 X6 -1.62058 0.00000 0.00000 0.00001 0.00000 -1.62057 Y6 1.12288 0.00000 0.00000 -0.00004 -0.00003 1.12285 Z6 2.32887 0.00000 0.00000 0.00000 0.00000 2.32888 X7 -1.67329 0.00000 0.00000 -0.00003 -0.00002 -1.67331 Y7 -2.94147 0.00000 0.00000 -0.00003 -0.00002 -2.94149 Z7 -0.04917 0.00000 0.00000 -0.00002 -0.00002 -0.04919 X8 -2.42156 0.00000 0.00000 -0.00003 -0.00003 -2.42159 Y8 0.12238 0.00000 0.00000 0.00001 0.00002 0.12239 Z8 -4.02283 0.00000 0.00000 0.00000 0.00000 -4.02283 X9 -2.36315 0.00000 0.00000 0.00007 0.00006 -2.36310 Y9 3.05465 0.00000 0.00000 0.00000 0.00000 3.05465 Z9 -2.34893 0.00000 0.00000 0.00002 0.00002 -2.34891 X10 0.38568 0.00000 0.00000 0.00001 0.00001 0.38569 Y10 1.08770 0.00000 0.00000 -0.00008 -0.00006 1.08764 Z10 -2.40949 0.00000 0.00000 -0.00002 -0.00002 -2.40951 X11 -2.37485 0.00000 0.00000 0.00004 0.00004 -2.37481 Y11 0.13460 0.00000 0.00000 -0.00007 -0.00006 0.13453 Z11 3.97954 0.00000 0.00000 0.00000 0.00000 3.97954 X12 -2.37467 0.00000 0.00000 -0.00003 -0.00004 -2.37471 Y12 3.04671 0.00000 0.00000 -0.00005 -0.00004 3.04667 Z12 2.30535 0.00000 0.00000 0.00005 0.00005 2.30539 X13 0.38551 0.00000 0.00000 -0.00003 -0.00002 0.38549 Y13 -2.95433 0.00000 0.00000 -0.00006 -0.00004 -2.95437 Z13 -0.08657 0.00000 0.00000 -0.00001 0.00000 -0.08658 X14 -2.36297 0.00000 0.00000 -0.00006 -0.00004 -2.36301 Y14 -3.89136 0.00000 0.00000 -0.00004 -0.00003 -3.89139 Z14 1.64445 0.00000 0.00000 -0.00003 -0.00003 1.64442 X15 -2.42223 0.00000 0.00000 -0.00004 -0.00002 -2.42225 Y15 -3.86259 0.00000 0.00000 0.00000 0.00001 -3.86258 Z15 -1.73183 0.00000 0.00000 -0.00003 -0.00003 -1.73186 X16 -2.58898 0.00000 0.00000 0.00001 0.00001 -2.58897 Y16 -0.23119 0.00000 0.00000 -0.00002 -0.00001 -0.23120 Z16 -0.02663 0.00000 0.00000 0.00000 0.00000 -0.02664 X17 1.13634 0.00000 0.00000 0.00001 0.00000 1.13634 Y17 1.17337 0.00000 0.00000 0.00003 0.00005 1.17342 Z17 2.41695 0.00000 0.00000 -0.00001 0.00000 2.41695 X18 3.32738 0.00000 0.00000 0.00001 0.00000 3.32738 Y18 1.19160 0.00000 0.00000 0.00012 0.00015 1.19175 Z18 2.44882 0.00000 0.00000 0.00002 0.00002 2.44884 Item Value Threshold Converged? 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hours 30 minutes 38.9 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 2 17:46:29 2014.