Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86691/Gau-16769.inp" -scrdir="/home/scan-user-1/run/86691/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 16770. 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 27-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6367728.cx1b/rwf -------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine -------------------------------------------------------------- 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=2,38=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)3(CH2CN) frequency ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.65311 -1.3704 -0.01409 C -0.14628 -0.64825 1.23154 H -0.50671 -1.19777 2.10559 H 0.94653 -0.68686 1.21861 C -0.1291 -2.7878 0.02304 H -0.49912 -3.28099 0.92237 H -0.48807 -3.31192 -0.86238 H 0.96099 -2.76412 0.02512 C -0.14628 -0.67696 -1.26078 H -0.50978 -1.22625 -2.12894 H -0.5229 0.34546 -1.27674 H 0.94408 -0.67805 -1.2463 C -2.16679 -1.39107 -0.02327 H -2.53543 -0.36584 -0.04149 H -2.49592 -1.92613 -0.91373 H -2.5175 -1.90356 0.87309 C -0.60548 0.73679 1.27731 N -0.98135 1.83367 1.29355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.653114 -1.370403 -0.014089 2 6 0 -0.146278 -0.648247 1.231539 3 1 0 -0.506711 -1.197772 2.105589 4 1 0 0.946530 -0.686857 1.218609 5 6 0 -0.129103 -2.787800 0.023037 6 1 0 -0.499117 -3.280993 0.922372 7 1 0 -0.488066 -3.311922 -0.862375 8 1 0 0.960986 -2.764120 0.025117 9 6 0 -0.146281 -0.676963 -1.260776 10 1 0 -0.509775 -1.226251 -2.128940 11 1 0 -0.522903 0.345455 -1.276740 12 1 0 0.944082 -0.678047 -1.246297 13 6 0 -2.166791 -1.391067 -0.023267 14 1 0 -2.535425 -0.365839 -0.041487 15 1 0 -2.495917 -1.926126 -0.913731 16 1 0 -2.517497 -1.903561 0.873089 17 6 0 -0.605482 0.736791 1.277306 18 7 0 -0.981353 1.833674 1.293549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526428 0.000000 3 H 2.131729 1.093551 0.000000 4 H 2.132051 1.093566 1.777548 0.000000 5 C 1.511615 2.457328 2.647225 2.645816 0.000000 6 H 2.133314 2.674216 2.395803 2.984492 1.090391 7 H 2.125165 3.405357 3.644007 3.644108 1.089731 8 H 2.132910 2.675520 2.989305 2.395757 1.090348 9 C 1.513924 2.492480 3.425429 2.709554 2.470648 10 H 2.124599 3.429145 4.234626 3.690238 2.685954 11 H 2.134341 2.724106 3.717790 3.074357 3.414936 12 H 2.132775 2.707295 3.689181 2.464923 2.685888 13 C 1.513846 2.491745 2.706521 3.425045 2.470866 14 H 2.133775 2.721833 3.068832 3.716841 3.414739 15 H 2.124643 3.428697 3.688324 4.234749 2.687345 16 H 2.132432 2.706839 2.461799 3.687714 2.684938 17 C 2.471889 1.459895 2.106737 2.106884 3.771322 18 N 3.476171 2.619375 3.174013 3.174181 4.868116 6 7 8 9 10 6 H 0.000000 7 H 1.785049 0.000000 8 H 1.790007 1.785352 0.000000 9 C 3.416372 2.686736 2.689942 0.000000 10 H 3.678666 2.440222 3.027894 1.089749 0.000000 11 H 4.241201 3.680940 3.683234 1.089696 1.787925 12 H 3.682564 3.022539 2.443047 1.090460 1.786977 13 C 2.692061 2.685499 3.416227 2.474638 2.684534 14 H 3.684250 3.680345 4.240410 2.700273 3.033319 15 H 3.032186 2.440191 3.678838 2.683587 2.431320 16 H 2.444096 3.018925 3.682318 3.417687 3.674490 17 C 4.034833 4.580840 4.034622 2.941331 3.932583 18 N 5.150742 5.600759 5.149884 3.677665 4.615079 11 12 13 14 15 11 H 0.000000 12 H 1.789002 0.000000 13 C 2.699828 3.417855 0.000000 14 H 2.466178 3.695404 1.089640 0.000000 15 H 3.030617 3.674492 1.089742 1.787978 0.000000 16 H 3.695706 4.239836 1.090458 1.789234 1.787093 17 C 2.585172 3.281994 2.942270 2.584509 3.932622 18 N 3.005222 4.057938 3.679432 3.005881 4.615418 16 17 18 16 H 0.000000 17 C 3.284913 0.000000 18 N 4.062444 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): 4.4767468 1.7565197 1.7396730 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 315.9081142596 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-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) = -306.393761733 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 160 NOA= 27 NOB= 27 NVA= 133 NVB= 133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=85047389. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.30D-15 1.75D-09 XBig12= 5.26D+01 3.60D+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= 7.18D+00 6.60D-01. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 6.89D-02 5.43D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 9.17D-05 1.30D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 8.05D-08 5.03D-05. 23 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 7.64D-11 1.95D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 6.73D-14 6.44D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 296 with 57 vectors. Isotropic polarizability for W= 0.000000 59.11 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 -- -14.66833 -14.51516 -10.47140 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40308 -1.21469 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94006 -0.93737 -0.83532 -0.74400 -0.72368 Alpha occ. eigenvalues -- -0.71780 -0.66920 -0.65223 -0.61723 -0.60854 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59176 -0.59114 -0.52555 Alpha occ. eigenvalues -- -0.50893 -0.50048 Alpha virt. eigenvalues -- -0.18184 -0.14119 -0.12382 -0.08296 -0.07807 Alpha virt. eigenvalues -- -0.07108 -0.06117 -0.04150 -0.03695 -0.03557 Alpha virt. eigenvalues -- -0.02095 -0.02023 -0.01673 0.00413 0.01290 Alpha virt. eigenvalues -- 0.02380 0.03359 0.03896 0.17188 0.27898 Alpha virt. eigenvalues -- 0.27958 0.28844 0.29387 0.34991 0.36061 Alpha virt. eigenvalues -- 0.39366 0.41892 0.44263 0.47142 0.49040 Alpha virt. eigenvalues -- 0.51999 0.52644 0.54752 0.57852 0.58816 Alpha virt. eigenvalues -- 0.60940 0.61922 0.63651 0.64202 0.66895 Alpha virt. eigenvalues -- 0.68194 0.68246 0.69547 0.71482 0.72656 Alpha virt. eigenvalues -- 0.73280 0.74515 0.77624 0.77825 0.80148 Alpha virt. eigenvalues -- 0.81859 0.82383 0.99767 1.02746 1.09796 Alpha virt. eigenvalues -- 1.24666 1.25276 1.26099 1.26323 1.29062 Alpha virt. eigenvalues -- 1.30688 1.34488 1.37108 1.45173 1.52358 Alpha virt. eigenvalues -- 1.55024 1.60004 1.60938 1.61384 1.63383 Alpha virt. eigenvalues -- 1.65755 1.66713 1.68696 1.68960 1.76403 Alpha virt. eigenvalues -- 1.77184 1.81550 1.82005 1.82646 1.83825 Alpha virt. eigenvalues -- 1.86011 1.86805 1.89065 1.89089 1.90519 Alpha virt. eigenvalues -- 1.90876 1.92019 1.94651 1.97166 2.07530 Alpha virt. eigenvalues -- 2.10269 2.11240 2.16833 2.20418 2.21360 Alpha virt. eigenvalues -- 2.31449 2.38785 2.40794 2.43282 2.43649 Alpha virt. eigenvalues -- 2.45529 2.46548 2.47902 2.49426 2.53349 Alpha virt. eigenvalues -- 2.61613 2.65558 2.67037 2.67443 2.71163 Alpha virt. eigenvalues -- 2.71236 2.73167 2.76827 2.80022 2.94406 Alpha virt. eigenvalues -- 2.99815 3.03128 3.03357 3.14997 3.19416 Alpha virt. eigenvalues -- 3.20223 3.21970 3.22348 3.23271 3.29892 Alpha virt. eigenvalues -- 3.31086 3.90477 3.97322 4.09730 4.30697 Alpha virt. eigenvalues -- 4.32283 4.33553 4.54450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853392 0.221221 -0.031025 -0.031007 0.234949 -0.028729 2 C 0.221221 5.056397 0.386232 0.386243 -0.045875 -0.003085 3 H -0.031025 0.386232 0.471675 -0.020936 -0.002258 0.003455 4 H -0.031007 0.386243 -0.020936 0.471631 -0.002234 -0.000474 5 C 0.234949 -0.045875 -0.002258 -0.002234 4.926287 0.389345 6 H -0.028729 -0.003085 0.003455 -0.000474 0.389345 0.496000 7 H -0.028027 0.003613 -0.000019 -0.000017 0.391930 -0.022267 8 H -0.028756 -0.003112 -0.000467 0.003457 0.389376 -0.023085 9 C 0.229807 -0.042316 0.003577 -0.002912 -0.043526 0.003739 10 H -0.028158 0.003877 -0.000144 -0.000047 -0.002937 0.000032 11 H -0.027980 -0.006124 0.000102 -0.000253 0.003515 -0.000174 12 H -0.029730 -0.001288 0.000015 0.003107 -0.002734 0.000011 13 C 0.229793 -0.042383 -0.002921 0.003577 -0.043494 -0.002936 14 H -0.028022 -0.006134 -0.000260 0.000104 0.003518 0.000024 15 H -0.028153 0.003880 -0.000046 -0.000145 -0.002950 -0.000402 16 H -0.029757 -0.001320 0.003128 0.000015 -0.002720 0.003105 17 C -0.037542 0.258835 -0.029249 -0.029258 0.004182 0.000129 18 N -0.001095 -0.080159 -0.000373 -0.000376 -0.000043 0.000001 7 8 9 10 11 12 1 N -0.028027 -0.028756 0.229807 -0.028158 -0.027980 -0.029730 2 C 0.003613 -0.003112 -0.042316 0.003877 -0.006124 -0.001288 3 H -0.000019 -0.000467 0.003577 -0.000144 0.000102 0.000015 4 H -0.000017 0.003457 -0.002912 -0.000047 -0.000253 0.003107 5 C 0.391930 0.389376 -0.043526 -0.002937 0.003515 -0.002734 6 H -0.022267 -0.023085 0.003739 0.000032 -0.000174 0.000011 7 H 0.488249 -0.022229 -0.003018 0.002964 -0.000007 -0.000376 8 H -0.022229 0.495958 -0.002930 -0.000408 0.000026 0.003111 9 C -0.003018 -0.002930 4.953246 0.389939 0.387877 0.388594 10 H 0.002964 -0.000408 0.389939 0.490847 -0.020532 -0.022777 11 H -0.000007 0.000026 0.387877 -0.020532 0.469167 -0.021634 12 H -0.000376 0.003111 0.388594 -0.022777 -0.021634 0.497695 13 C -0.003002 0.003740 -0.044264 -0.003299 -0.002677 0.003662 14 H -0.000006 -0.000174 -0.002694 -0.000363 0.002665 0.000029 15 H 0.002968 0.000031 -0.003284 0.003281 -0.000366 0.000031 16 H -0.000382 0.000012 0.003665 0.000030 0.000029 -0.000188 17 C -0.000215 0.000123 -0.005711 0.000177 0.009677 -0.001209 18 N 0.000000 0.000001 -0.001586 0.000025 0.002229 -0.000020 13 14 15 16 17 18 1 N 0.229793 -0.028022 -0.028153 -0.029757 -0.037542 -0.001095 2 C -0.042383 -0.006134 0.003880 -0.001320 0.258835 -0.080159 3 H -0.002921 -0.000260 -0.000046 0.003128 -0.029249 -0.000373 4 H 0.003577 0.000104 -0.000145 0.000015 -0.029258 -0.000376 5 C -0.043494 0.003518 -0.002950 -0.002720 0.004182 -0.000043 6 H -0.002936 0.000024 -0.000402 0.003105 0.000129 0.000001 7 H -0.003002 -0.000006 0.002968 -0.000382 -0.000215 0.000000 8 H 0.003740 -0.000174 0.000031 0.000012 0.000123 0.000001 9 C -0.044264 -0.002694 -0.003284 0.003665 -0.005711 -0.001586 10 H -0.003299 -0.000363 0.003281 0.000030 0.000177 0.000025 11 H -0.002677 0.002665 -0.000366 0.000029 0.009677 0.002229 12 H 0.003662 0.000029 0.000031 -0.000188 -0.001209 -0.000020 13 C 4.953244 0.387892 0.389965 0.388595 -0.005745 -0.001584 14 H 0.387892 0.469208 -0.020522 -0.021625 0.009705 0.002228 15 H 0.389965 -0.020522 0.490772 -0.022770 0.000175 0.000025 16 H 0.388595 -0.021625 -0.022770 0.497761 -0.001197 -0.000019 17 C -0.005745 0.009705 0.000175 -0.001197 4.680695 0.792300 18 N -0.001584 0.002228 0.000025 -0.000019 0.792300 6.682923 Mulliken charges: 1 1 N -0.411180 2 C -0.088503 3 H 0.219513 4 H 0.219524 5 C -0.194332 6 H 0.185308 7 H 0.189843 8 H 0.185326 9 C -0.208203 10 H 0.187490 11 H 0.204459 12 H 0.183699 13 C -0.208165 14 H 0.204427 15 H 0.187510 16 H 0.183636 17 C 0.354126 18 N -0.394479 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411180 2 C 0.350533 5 C 0.366145 9 C 0.367445 13 C 0.367408 17 C 0.354126 18 N -0.394479 APT charges: 1 1 N -0.362260 2 C 0.364671 3 H 0.057242 4 H 0.057272 5 C 0.196395 6 H 0.054093 7 H 0.057184 8 H 0.054096 9 C 0.163482 10 H 0.059261 11 H 0.072387 12 H 0.053209 13 C 0.163556 14 H 0.072382 15 H 0.059277 16 H 0.053184 17 C -0.058248 18 N -0.117185 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.362260 2 C 0.479185 5 C 0.361769 9 C 0.348338 13 C 0.348400 17 C -0.058248 18 N -0.117185 Electronic spatial extent (au): = 1017.7203 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3404 Y= -9.1614 Z= -0.2485 Tot= 9.4589 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.5355 YY= -29.4773 ZZ= -34.4684 XY= 6.7841 XZ= 1.3656 YZ= -2.8303 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0418 YY= 3.0164 ZZ= -1.9746 XY= 6.7841 XZ= 1.3656 YZ= -2.8303 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 71.2572 YYY= 40.4176 ZZZ= -35.3271 XYY= 23.7346 XXY= 15.7179 XXZ= -13.5262 XZZ= 26.2617 YZZ= 18.3013 YYZ= -17.2773 XYZ= 2.7159 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -275.8835 YYYY= -589.4334 ZZZZ= -271.2820 XXXY= -24.8622 XXXZ= 32.3827 YYYX= -19.1776 YYYZ= -64.3535 ZZZX= 31.0902 ZZZY= -58.1970 XXYY= -151.5902 XXZZ= -98.7699 YYZZ= -152.1752 XXYZ= -20.8843 YYXZ= 16.6608 ZZXY= -3.6579 N-N= 3.159081142596D+02 E-N=-1.330075157443D+03 KE= 3.033943101202D+02 Exact polarizability: 53.448 -3.749 69.814 -0.332 3.921 54.052 Approx polarizability: 75.922 -9.967 104.921 0.096 2.418 73.910 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 --- -5.7675 -1.5435 -0.0011 -0.0010 -0.0009 5.4260 Low frequencies --- 91.7360 153.9903 211.7272 Diagonal vibrational polarizability: 16.2419559 5.2076006 13.6580691 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 -- 91.7357 153.9903 211.7270 Red. masses -- 3.0720 5.3747 1.0711 Frc consts -- 0.0152 0.0751 0.0283 IR Inten -- 6.1803 8.5428 0.3725 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.02 -0.03 0.03 0.03 0.07 0.00 0.00 0.00 2 6 0.16 0.05 -0.10 0.10 -0.09 0.12 -0.01 0.00 0.01 3 1 0.35 0.00 -0.05 0.09 -0.11 0.10 0.01 -0.02 0.01 4 1 0.16 0.18 -0.26 0.10 -0.11 0.09 -0.01 0.02 0.00 5 6 -0.10 -0.03 0.06 -0.07 0.00 -0.12 0.02 0.01 -0.01 6 1 -0.21 0.03 0.05 -0.07 -0.09 -0.17 -0.26 -0.12 -0.20 7 1 -0.09 -0.03 0.05 -0.15 0.13 -0.17 0.32 0.11 -0.20 8 1 -0.10 -0.14 0.14 -0.07 -0.09 -0.17 0.02 0.04 0.34 9 6 0.07 -0.12 -0.09 0.04 0.15 0.13 -0.02 0.02 0.01 10 1 -0.10 -0.08 -0.04 -0.03 0.28 0.08 -0.28 0.21 0.00 11 1 0.26 -0.05 -0.09 0.11 0.18 0.27 0.22 0.11 0.18 12 1 0.07 -0.32 -0.17 0.04 0.07 0.10 -0.02 -0.24 -0.15 13 6 0.04 0.16 0.02 0.03 0.15 0.14 0.00 -0.03 0.01 14 1 0.14 0.19 -0.15 0.10 0.17 0.27 -0.02 -0.04 -0.30 15 1 -0.03 0.03 0.12 -0.05 0.27 0.09 0.01 -0.31 0.17 16 1 0.01 0.35 0.12 0.04 0.06 0.10 0.00 0.24 0.16 17 6 -0.02 -0.01 0.01 0.06 -0.10 0.04 -0.02 -0.01 0.01 18 7 -0.21 -0.07 0.13 -0.17 -0.17 -0.38 0.04 0.01 -0.02 4 5 6 A A A Frequencies -- 284.9028 286.2035 328.0822 Red. masses -- 1.0425 1.0475 2.9714 Frc consts -- 0.0499 0.0506 0.1884 IR Inten -- 0.0857 0.0605 0.7231 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.04 -0.02 2 6 0.03 0.01 -0.02 0.01 -0.02 0.00 0.03 -0.06 0.02 3 1 0.07 0.02 0.00 0.01 -0.03 0.00 0.03 -0.13 -0.02 4 1 0.03 0.02 -0.06 0.01 -0.03 -0.01 0.03 -0.13 -0.02 5 6 -0.02 -0.01 0.01 -0.01 0.01 0.00 0.09 0.10 0.20 6 1 -0.39 -0.14 -0.21 -0.03 0.00 -0.01 0.09 0.22 0.26 7 1 0.35 0.12 -0.21 0.02 0.01 -0.01 0.20 -0.10 0.27 8 1 -0.02 -0.01 0.46 -0.01 0.01 0.02 0.08 0.22 0.27 9 6 -0.01 -0.01 0.00 -0.01 0.02 0.00 -0.15 0.02 -0.08 10 1 0.17 -0.14 0.00 0.33 -0.22 0.01 -0.31 0.02 -0.02 11 1 -0.20 -0.08 -0.12 -0.36 -0.11 -0.19 -0.14 0.03 -0.03 12 1 -0.01 0.19 0.10 -0.02 0.40 0.20 -0.15 0.00 -0.26 13 6 0.00 0.00 0.02 0.00 0.02 0.00 -0.03 0.07 -0.16 14 1 -0.01 0.00 0.29 0.01 0.02 -0.39 0.01 0.08 -0.12 15 1 -0.01 0.23 -0.12 0.00 -0.31 0.20 0.08 0.16 -0.25 16 1 0.01 -0.24 -0.11 -0.02 0.37 0.19 -0.16 0.00 -0.25 17 6 0.02 0.01 -0.01 0.02 -0.02 0.01 0.11 -0.07 0.13 18 7 -0.01 0.00 0.01 0.00 -0.03 -0.01 0.00 -0.11 -0.06 7 8 9 A A A Frequencies -- 352.3562 378.1443 416.8555 Red. masses -- 2.8626 2.6744 3.5631 Frc consts -- 0.2094 0.2253 0.3648 IR Inten -- 0.0366 0.0471 0.3612 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.07 -0.04 2 6 0.11 0.04 -0.07 0.08 0.03 -0.05 -0.05 -0.07 -0.13 3 1 0.19 0.14 0.03 0.57 -0.20 0.00 -0.05 0.00 -0.08 4 1 0.11 -0.03 -0.21 0.10 0.44 -0.40 -0.05 0.00 -0.09 5 6 -0.13 -0.04 0.08 -0.06 -0.02 0.04 0.09 -0.04 0.13 6 1 -0.16 0.07 0.13 -0.06 0.06 0.09 0.10 0.08 0.20 7 1 -0.21 -0.08 0.13 -0.15 -0.05 0.09 0.20 -0.21 0.19 8 1 -0.12 -0.17 0.05 -0.06 -0.10 -0.01 0.09 0.08 0.20 9 6 0.00 0.16 0.12 0.01 0.05 0.01 0.00 0.14 0.07 10 1 0.01 0.33 0.01 0.08 0.06 -0.02 0.04 0.32 -0.05 11 1 0.01 0.17 0.31 -0.05 0.03 0.04 -0.03 0.14 0.29 12 1 0.00 0.15 0.14 0.01 0.12 0.05 0.00 0.19 0.11 13 6 -0.03 -0.17 -0.11 0.02 -0.04 -0.03 -0.01 0.14 0.08 14 1 -0.17 -0.22 -0.21 -0.04 -0.06 0.01 0.18 0.21 0.16 15 1 0.16 -0.27 -0.11 0.06 0.00 -0.07 -0.21 0.23 0.10 16 1 -0.05 -0.17 -0.12 0.02 -0.11 -0.07 0.00 0.19 0.11 17 6 0.16 0.06 -0.10 -0.26 -0.09 0.16 -0.12 -0.12 -0.27 18 7 -0.06 -0.02 0.04 0.13 0.05 -0.08 0.06 -0.07 0.07 10 11 12 A A A Frequencies -- 435.7244 443.3506 570.7700 Red. masses -- 2.6576 2.2923 4.0917 Frc consts -- 0.2973 0.2655 0.7854 IR Inten -- 0.9317 0.0328 1.7420 Atom AN X Y Z X Y Z X Y Z 1 7 -0.09 0.09 -0.09 -0.12 -0.04 0.07 0.04 0.14 0.14 2 6 -0.03 -0.04 -0.08 0.07 0.02 -0.04 0.06 -0.01 0.09 3 1 -0.03 -0.10 -0.11 0.35 0.04 0.08 0.04 0.06 0.13 4 1 -0.04 -0.10 -0.11 0.07 0.10 -0.34 0.07 0.07 0.12 5 6 -0.02 0.16 0.05 0.12 0.04 -0.07 -0.10 0.25 -0.02 6 1 -0.02 0.24 0.10 0.30 -0.15 -0.10 -0.09 0.14 -0.08 7 1 0.06 0.02 0.11 0.20 0.07 -0.12 -0.17 0.37 -0.07 8 1 -0.03 0.23 0.11 0.11 0.30 -0.15 -0.10 0.13 -0.08 9 6 0.18 0.01 -0.06 0.02 -0.10 0.15 -0.03 -0.07 0.03 10 1 0.29 0.01 -0.11 0.10 -0.08 0.10 -0.15 -0.28 0.21 11 1 0.33 0.07 -0.18 0.12 -0.06 0.07 0.01 -0.06 -0.20 12 1 0.17 -0.15 0.18 0.02 -0.18 0.28 -0.03 -0.14 -0.09 13 6 -0.11 -0.09 0.12 -0.16 0.05 -0.06 0.07 -0.03 -0.03 14 1 -0.29 -0.15 0.20 -0.05 0.09 -0.11 -0.14 -0.11 -0.11 15 1 -0.19 -0.16 0.19 -0.08 0.08 -0.11 0.36 -0.10 -0.10 16 1 0.17 -0.16 0.19 -0.31 0.08 -0.10 0.00 -0.13 -0.12 17 6 0.05 -0.05 0.05 0.03 0.01 -0.02 -0.11 -0.15 -0.27 18 7 0.01 -0.07 -0.02 0.00 0.00 0.00 0.07 -0.12 0.05 13 14 15 A A A Frequencies -- 745.7366 895.1715 911.7381 Red. masses -- 4.2065 3.2353 2.6635 Frc consts -- 1.3783 1.5275 1.3045 IR Inten -- 0.2548 28.0935 19.5151 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.01 0.04 0.05 0.18 0.18 0.17 0.06 -0.10 2 6 0.14 0.04 0.26 -0.14 0.02 -0.22 0.12 0.04 -0.07 3 1 0.11 0.11 0.29 -0.08 0.07 -0.17 -0.39 0.01 -0.30 4 1 0.15 0.13 0.27 -0.14 0.04 -0.13 0.12 -0.10 0.47 5 6 0.06 -0.14 0.01 0.08 -0.17 0.04 0.04 0.01 -0.02 6 1 0.06 -0.15 0.01 0.04 -0.33 -0.06 -0.16 0.24 0.01 7 1 0.05 -0.14 0.01 -0.14 0.22 -0.09 -0.07 -0.02 0.04 8 1 0.06 -0.15 0.01 0.09 -0.31 -0.10 0.05 -0.28 0.05 9 6 0.10 0.13 -0.23 0.03 0.06 -0.02 -0.04 -0.09 0.16 10 1 0.04 0.04 -0.16 -0.12 -0.20 0.22 -0.09 -0.04 0.15 11 1 0.07 0.12 -0.26 0.06 0.07 -0.28 -0.11 -0.12 0.18 12 1 0.10 0.11 -0.26 0.03 -0.02 -0.16 -0.03 0.05 -0.05 13 6 -0.28 -0.01 0.00 -0.05 0.04 0.03 -0.19 0.01 -0.02 14 1 -0.29 -0.01 -0.03 -0.28 -0.05 -0.07 -0.24 0.00 0.03 15 1 -0.16 -0.03 -0.03 0.31 -0.05 -0.05 -0.17 -0.05 0.01 16 1 -0.30 -0.03 -0.02 -0.13 -0.08 -0.06 0.05 -0.04 0.04 17 6 -0.05 -0.03 -0.10 0.04 -0.03 0.04 -0.05 -0.02 0.03 18 7 0.02 -0.01 0.02 0.02 -0.07 -0.01 0.01 0.00 -0.01 16 17 18 A A A Frequencies -- 963.2274 990.4283 1008.2766 Red. masses -- 2.9040 2.9478 1.5840 Frc consts -- 1.5875 1.7037 0.9488 IR Inten -- 14.4016 20.3517 2.1764 Atom AN X Y Z X Y Z X Y Z 1 7 -0.13 0.15 -0.13 0.03 -0.10 -0.01 -0.07 -0.02 0.04 2 6 0.01 0.14 0.10 -0.11 0.30 -0.01 0.13 0.05 -0.08 3 1 -0.04 0.14 0.08 -0.10 0.46 0.10 -0.41 0.19 -0.21 4 1 0.01 0.16 0.05 -0.10 0.46 0.10 0.12 -0.30 0.38 5 6 0.04 -0.18 -0.04 -0.02 0.06 0.01 -0.04 -0.01 0.02 6 1 0.03 0.08 0.09 -0.03 -0.07 -0.07 0.14 -0.20 -0.01 7 1 0.18 -0.42 0.04 -0.10 0.21 -0.05 0.09 0.03 -0.05 8 1 0.03 0.07 0.10 -0.01 -0.06 -0.08 -0.04 0.23 -0.05 9 6 -0.09 -0.01 0.09 0.02 -0.03 -0.03 -0.02 0.01 -0.06 10 1 0.08 -0.08 0.06 0.04 0.18 -0.17 0.15 0.14 -0.22 11 1 0.17 0.08 -0.23 -0.09 -0.06 0.24 0.09 0.05 0.06 12 1 -0.09 -0.25 0.31 0.02 0.12 -0.02 -0.03 -0.05 0.23 13 6 0.11 0.05 -0.03 -0.02 -0.04 -0.01 0.05 0.00 0.04 14 1 -0.28 -0.08 0.05 0.26 0.06 0.03 0.00 -0.02 -0.12 15 1 0.05 -0.09 0.07 -0.23 0.08 -0.01 0.30 0.02 -0.06 16 1 0.40 -0.08 0.01 -0.09 0.09 0.04 -0.22 -0.04 -0.08 17 6 0.00 -0.05 -0.02 0.06 -0.09 0.05 -0.07 -0.02 0.04 18 7 0.03 -0.08 0.00 0.05 -0.17 -0.01 0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 1077.9895 1139.6424 1139.9962 Red. masses -- 1.1927 1.3173 1.3259 Frc consts -- 0.8166 1.0080 1.0152 IR Inten -- 0.0078 0.1954 0.9790 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.03 -0.02 0.03 -0.03 0.04 -0.01 2 6 0.00 0.00 0.00 0.05 0.02 -0.04 0.04 -0.01 0.03 3 1 -0.01 0.00 -0.01 -0.12 0.30 0.06 -0.02 -0.06 -0.03 4 1 0.00 0.00 0.01 0.04 -0.27 0.01 0.03 -0.19 -0.05 5 6 0.06 0.02 -0.04 -0.03 -0.01 -0.01 0.06 0.00 0.10 6 1 -0.23 0.31 0.00 0.06 0.00 0.03 -0.04 -0.35 -0.13 7 1 -0.15 -0.05 0.09 0.08 -0.11 0.00 -0.22 0.50 -0.08 8 1 0.07 -0.37 0.10 -0.04 0.15 0.03 0.06 -0.26 -0.21 9 6 -0.06 0.04 0.00 0.05 0.08 0.04 -0.04 -0.01 -0.01 10 1 0.14 -0.10 0.00 -0.20 -0.29 0.38 0.10 0.07 -0.13 11 1 0.22 0.14 -0.27 -0.04 0.05 -0.32 0.08 0.04 0.01 12 1 -0.07 -0.26 0.28 0.05 -0.06 -0.29 -0.05 -0.06 0.19 13 6 0.00 -0.06 0.04 0.01 -0.05 -0.06 0.02 -0.02 -0.08 14 1 0.36 0.06 -0.09 0.26 0.04 0.12 0.09 0.01 0.16 15 1 0.00 0.15 -0.09 -0.38 0.05 0.03 -0.39 -0.01 0.06 16 1 -0.38 0.10 -0.01 0.11 0.13 0.09 0.28 0.09 0.09 17 6 0.00 0.00 0.00 -0.03 -0.01 0.03 -0.02 0.00 -0.01 18 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 1222.1517 1259.4106 1295.5925 Red. masses -- 1.2969 1.8141 1.9410 Frc consts -- 1.1413 1.6953 1.9196 IR Inten -- 0.0178 1.1320 0.3089 Atom AN X Y Z X Y Z X Y Z 1 7 0.07 0.02 -0.04 -0.09 0.14 -0.06 0.06 0.12 0.16 2 6 -0.01 0.00 0.01 0.02 0.03 0.05 -0.01 -0.03 -0.04 3 1 0.02 -0.41 -0.25 -0.04 -0.20 -0.12 0.05 0.02 0.03 4 1 0.02 0.42 0.23 0.00 -0.18 -0.15 -0.01 0.01 0.06 5 6 -0.08 -0.03 0.05 0.02 -0.05 0.01 -0.04 -0.04 -0.08 6 1 0.22 -0.30 0.02 -0.03 -0.03 0.00 0.10 0.24 0.13 7 1 0.16 0.06 -0.10 -0.02 0.03 -0.02 0.12 -0.31 0.02 8 1 -0.09 0.35 -0.11 0.02 -0.01 -0.04 -0.04 0.19 0.22 9 6 -0.04 0.03 0.03 0.08 -0.07 0.03 -0.03 -0.07 -0.07 10 1 0.06 -0.10 0.07 -0.21 0.17 0.00 0.10 0.20 -0.29 11 1 0.10 0.08 -0.19 -0.23 -0.19 0.21 0.09 -0.02 0.30 12 1 -0.04 -0.14 0.07 0.09 0.32 -0.30 -0.04 0.15 0.25 13 6 -0.02 -0.05 0.01 0.03 -0.09 0.06 -0.01 -0.06 -0.08 14 1 0.23 0.03 -0.01 0.34 0.02 -0.14 0.22 0.03 0.22 15 1 -0.09 0.09 -0.06 -0.01 0.24 -0.13 -0.37 0.04 -0.01 16 1 -0.14 0.08 0.03 -0.43 0.14 0.02 0.15 0.21 0.14 17 6 0.03 0.01 -0.02 -0.01 -0.01 -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 -- 1332.9665 1395.2032 1453.8023 Red. masses -- 1.4928 1.3768 1.1410 Frc consts -- 1.5628 1.5791 1.4209 IR Inten -- 3.3829 7.7972 8.3891 Atom AN X Y Z X Y Z X Y Z 1 7 0.13 0.05 -0.08 0.04 -0.04 0.05 0.03 0.01 -0.02 2 6 -0.04 -0.01 0.02 -0.02 0.14 0.05 0.00 0.00 0.00 3 1 0.09 0.45 0.37 -0.06 -0.52 -0.39 0.01 0.03 0.03 4 1 -0.06 -0.44 -0.39 -0.05 -0.52 -0.40 0.00 -0.02 -0.03 5 6 -0.05 -0.02 0.03 -0.02 0.03 -0.02 -0.01 0.00 0.00 6 1 0.15 -0.12 0.06 0.11 -0.05 -0.01 0.03 -0.03 0.00 7 1 0.18 0.06 -0.11 0.09 -0.17 0.05 0.04 -0.01 -0.01 8 1 -0.05 0.16 -0.11 -0.02 -0.10 0.07 0.00 -0.01 -0.02 9 6 -0.05 -0.02 0.02 -0.01 0.02 0.00 0.02 0.03 -0.06 10 1 0.14 0.01 -0.09 0.08 -0.02 -0.02 -0.17 -0.29 0.24 11 1 0.14 0.06 -0.02 0.05 0.04 -0.04 -0.17 -0.04 0.38 12 1 -0.05 -0.03 0.08 -0.01 -0.04 -0.02 0.01 -0.19 0.36 13 6 -0.04 -0.02 0.04 0.00 0.02 -0.01 0.07 0.00 0.01 14 1 0.09 0.03 -0.12 -0.07 0.00 0.03 -0.37 -0.15 -0.04 15 1 0.12 0.08 -0.08 -0.03 -0.06 0.05 -0.37 0.10 0.10 16 1 -0.09 -0.02 0.01 0.01 -0.03 -0.03 -0.36 0.05 -0.12 17 6 -0.03 -0.01 0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1454.9483 1475.5006 1484.6673 Red. masses -- 1.1437 1.0919 1.0426 Frc consts -- 1.4264 1.4006 1.3541 IR Inten -- 8.4477 2.7097 0.1795 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.03 0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 2 6 0.00 0.01 0.01 -0.04 0.06 -0.03 0.00 0.00 0.00 3 1 -0.05 -0.04 -0.04 0.58 -0.16 0.10 0.00 0.01 0.00 4 1 0.00 -0.03 -0.07 -0.04 -0.38 0.48 0.00 -0.01 -0.01 5 6 0.02 -0.08 0.00 0.02 -0.02 0.02 0.02 0.01 -0.02 6 1 -0.19 0.38 0.15 -0.26 0.08 -0.05 -0.06 -0.19 -0.15 7 1 -0.22 0.36 -0.15 0.01 -0.01 0.01 -0.30 -0.11 0.19 8 1 0.00 0.45 0.02 0.01 0.17 -0.21 0.01 0.17 0.19 9 6 -0.02 -0.01 0.03 0.01 0.00 -0.01 -0.02 0.02 0.01 10 1 0.14 0.13 -0.13 -0.14 -0.02 0.07 0.38 -0.19 -0.03 11 1 0.12 0.04 -0.21 0.03 0.01 -0.01 -0.01 0.02 0.25 12 1 -0.01 0.07 -0.20 0.00 0.06 0.13 -0.01 -0.18 -0.30 13 6 0.05 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.03 0.01 14 1 -0.26 -0.10 0.00 -0.02 -0.01 0.02 -0.20 -0.10 -0.13 15 1 -0.25 0.01 0.10 0.11 0.07 -0.09 0.06 0.35 -0.24 16 1 -0.23 0.01 -0.10 0.08 0.09 0.09 0.15 0.23 0.21 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 -- 1495.2458 1495.9230 1502.5284 Red. masses -- 1.0600 1.0397 1.1346 Frc consts -- 1.3963 1.3708 1.5091 IR Inten -- 3.3670 0.3283 2.5669 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 3 1 0.15 -0.06 0.02 -0.01 -0.01 -0.02 0.21 0.04 0.10 4 1 -0.01 -0.11 0.11 0.00 0.02 0.01 -0.01 -0.04 0.23 5 6 -0.01 -0.03 -0.03 0.01 0.00 -0.01 -0.03 0.05 -0.01 6 1 0.39 0.12 0.22 -0.04 -0.11 -0.08 0.27 -0.22 -0.03 7 1 -0.21 0.33 -0.15 -0.15 -0.06 0.10 0.09 -0.15 0.06 8 1 0.00 -0.02 0.46 0.00 0.10 0.09 -0.01 -0.32 0.14 9 6 0.02 0.02 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 0.05 10 1 -0.06 0.04 0.00 -0.10 -0.19 0.14 0.01 0.31 -0.18 11 1 -0.27 -0.09 0.01 0.43 0.15 0.10 0.04 -0.01 -0.37 12 1 0.01 -0.25 0.11 -0.01 0.43 0.05 -0.01 0.10 -0.13 13 6 -0.03 0.01 0.02 0.00 0.02 0.03 0.06 -0.01 0.01 14 1 0.15 0.06 -0.26 0.13 0.05 -0.43 -0.31 -0.13 -0.16 15 1 -0.01 0.06 -0.03 -0.23 0.07 0.07 -0.30 0.20 0.01 16 1 0.21 -0.20 -0.01 0.15 -0.38 -0.14 -0.15 0.04 -0.05 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 -- 1519.2083 1520.4948 1532.5008 Red. masses -- 1.0526 1.0570 1.0568 Frc consts -- 1.4313 1.4398 1.4623 IR Inten -- 34.4857 46.6800 60.6841 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 -0.01 0.02 -0.02 0.04 -0.01 -0.02 -0.02 -0.04 2 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 0.00 3 1 -0.01 -0.05 -0.04 0.21 0.00 0.07 0.07 0.00 0.03 4 1 0.01 0.05 0.05 -0.01 -0.08 0.21 0.00 -0.03 0.07 5 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 6 1 0.08 0.33 0.23 0.03 -0.06 -0.02 0.33 -0.01 0.12 7 1 0.45 0.16 -0.28 0.03 -0.06 0.02 -0.11 0.19 -0.08 8 1 -0.01 -0.31 -0.27 0.00 -0.06 0.00 0.00 -0.13 0.32 9 6 -0.01 0.01 -0.01 -0.02 0.01 0.02 -0.02 -0.01 -0.01 10 1 0.20 -0.18 0.02 0.42 -0.15 -0.07 -0.04 -0.21 0.14 11 1 0.12 0.06 0.20 -0.03 0.00 0.25 0.36 0.13 0.11 12 1 0.00 0.04 -0.20 -0.01 -0.17 -0.38 -0.01 0.34 -0.03 13 6 0.00 -0.01 0.01 0.01 0.03 -0.01 0.01 -0.01 -0.02 14 1 -0.09 -0.04 -0.21 0.21 0.09 0.11 -0.09 -0.03 0.39 15 1 -0.04 0.23 -0.12 -0.12 -0.35 0.27 0.23 -0.12 -0.02 16 1 0.18 0.02 0.09 -0.23 -0.24 -0.24 -0.18 0.28 0.08 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 -- 2384.6072 3086.8845 3089.0635 Red. masses -- 12.6092 1.0430 1.0420 Frc consts -- 42.2447 5.8556 5.8582 IR Inten -- 7.6490 0.7317 0.0777 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.10 0.00 -0.03 0.02 -0.03 -0.03 0.02 -0.03 3 1 -0.03 0.05 0.00 -0.16 -0.24 0.36 -0.16 -0.23 0.36 4 1 -0.01 0.06 -0.01 0.46 -0.02 -0.02 0.46 -0.02 -0.02 5 6 0.00 0.00 0.00 0.01 -0.03 0.00 -0.01 0.02 0.00 6 1 0.00 0.00 0.00 0.15 0.19 -0.37 -0.10 -0.13 0.24 7 1 0.00 0.00 0.00 0.14 0.19 0.33 -0.09 -0.13 -0.23 8 1 0.00 0.00 0.00 -0.44 -0.02 0.00 0.29 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 10 1 0.00 0.00 0.00 -0.02 -0.03 -0.04 0.08 0.12 0.19 11 1 0.00 0.00 0.00 -0.02 0.04 0.00 0.08 -0.21 0.00 12 1 0.00 0.00 0.00 0.05 0.00 0.00 -0.27 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 14 1 0.00 0.00 0.00 -0.01 0.04 0.00 0.07 -0.20 0.00 15 1 0.00 0.00 0.00 -0.01 -0.03 -0.04 0.06 0.11 0.18 16 1 0.00 0.00 0.00 -0.02 -0.03 0.04 0.08 0.12 -0.21 17 6 0.26 -0.76 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.19 0.55 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3089.6390 3096.1706 3144.1222 Red. masses -- 1.0302 1.0358 1.1090 Frc consts -- 5.7939 5.8505 6.4591 IR Inten -- 0.4451 0.3144 2.1385 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 0.02 -0.08 -0.03 0.05 3 1 -0.01 -0.01 0.02 0.09 0.13 -0.21 0.23 0.36 -0.56 4 1 0.00 0.00 0.00 -0.26 0.01 0.01 0.70 -0.03 -0.01 5 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.01 0.09 0.12 -0.23 -0.01 -0.01 0.02 7 1 0.00 0.00 0.00 0.08 0.12 0.20 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.27 -0.01 0.00 -0.03 0.00 0.00 9 6 -0.01 -0.01 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 10 1 -0.14 -0.20 -0.31 0.11 0.16 0.25 0.00 -0.01 -0.02 11 1 -0.14 0.36 0.00 0.11 -0.30 0.00 0.00 0.01 0.00 12 1 0.42 0.00 0.01 -0.35 0.00 -0.01 -0.01 0.00 0.00 13 6 -0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 14 1 0.13 -0.37 0.01 0.10 -0.30 0.01 0.00 -0.01 0.00 15 1 0.12 0.20 0.33 0.09 0.16 0.26 0.01 0.01 0.01 16 1 0.13 0.20 -0.36 0.11 0.17 -0.29 0.00 0.00 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 -- 3188.9847 3191.7604 3192.4201 Red. masses -- 1.1093 1.1098 1.1092 Frc consts -- 6.6470 6.6615 6.6604 IR Inten -- 0.0060 0.0755 0.1566 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.02 -0.03 4 1 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 5 6 -0.06 -0.02 0.04 -0.03 -0.01 -0.06 -0.04 -0.02 0.02 6 1 0.20 0.26 -0.50 -0.10 -0.12 0.22 0.12 0.16 -0.30 7 1 -0.02 -0.02 -0.01 0.19 0.26 0.46 0.01 0.02 0.04 8 1 0.58 0.02 0.01 0.24 0.01 -0.01 0.40 0.01 0.00 9 6 0.03 0.00 0.01 0.05 0.01 0.02 -0.05 -0.01 -0.02 10 1 -0.07 -0.11 -0.17 -0.12 -0.19 -0.28 0.11 0.17 0.26 11 1 -0.04 0.11 0.00 -0.04 0.12 0.00 0.03 -0.10 0.00 12 1 -0.29 0.00 -0.01 -0.44 0.01 -0.01 0.41 0.00 0.01 13 6 0.00 0.01 -0.04 0.00 -0.01 0.04 0.00 -0.01 0.06 14 1 0.04 -0.11 0.00 -0.03 0.08 0.01 -0.04 0.12 0.01 15 1 0.07 0.11 0.18 -0.08 -0.15 -0.23 -0.11 -0.20 -0.32 16 1 -0.09 -0.14 0.25 0.10 0.16 -0.28 0.15 0.23 -0.40 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 -- 3196.0308 3197.2813 3201.2081 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6731 6.6848 6.6975 IR Inten -- 0.0372 0.0022 0.3475 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.01 -0.06 0.00 0.00 -0.01 -0.01 0.00 -0.02 6 1 -0.10 -0.12 0.21 -0.02 -0.02 0.04 -0.03 -0.03 0.05 7 1 0.20 0.28 0.48 0.01 0.02 0.03 0.06 0.08 0.14 8 1 0.29 0.01 -0.01 -0.01 0.00 0.00 0.07 0.00 0.00 9 6 -0.05 0.02 -0.01 0.01 -0.06 -0.03 0.01 -0.06 -0.03 10 1 0.05 0.09 0.13 0.15 0.22 0.34 0.15 0.22 0.34 11 1 0.10 -0.27 0.00 -0.20 0.53 0.00 -0.18 0.46 0.00 12 1 0.39 0.00 0.01 -0.12 -0.01 -0.01 -0.05 -0.01 -0.01 13 6 0.00 0.02 -0.04 0.00 0.06 0.01 0.00 -0.06 -0.03 14 1 0.07 -0.21 0.00 0.18 -0.52 0.01 -0.18 0.52 -0.01 15 1 0.06 0.11 0.17 -0.10 -0.17 -0.30 0.13 0.22 0.38 16 1 -0.11 -0.18 0.31 -0.05 -0.07 0.14 0.02 0.02 -0.06 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 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 -- 403.136771027.452891037.40257 X -0.06603 0.56940 0.81940 Y 0.90758 -0.30699 0.28646 Z 0.41466 0.76259 -0.49651 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21485 0.08430 0.08349 Rotational constants (GHZ): 4.47675 1.75652 1.73967 Zero-point vibrational energy 426614.4 (Joules/Mol) 101.96330 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 131.99 221.56 304.63 409.91 411.78 (Kelvin) 472.04 506.96 544.06 599.76 626.91 637.88 821.21 1072.95 1287.95 1311.79 1385.87 1425.00 1450.68 1550.98 1639.69 1640.20 1758.40 1812.01 1864.07 1917.84 2007.38 2091.69 2093.34 2122.91 2136.10 2151.32 2152.30 2161.80 2185.80 2187.65 2204.92 3430.91 4441.33 4444.47 4445.30 4454.69 4523.68 4588.23 4592.23 4593.17 4598.37 4600.17 4605.82 Zero-point correction= 0.162489 (Hartree/Particle) Thermal correction to Energy= 0.170717 Thermal correction to Enthalpy= 0.171661 Thermal correction to Gibbs Free Energy= 0.130649 Sum of electronic and zero-point Energies= -306.231273 Sum of electronic and thermal Energies= -306.223045 Sum of electronic and thermal Enthalpies= -306.222101 Sum of electronic and thermal Free Energies= -306.263113 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.126 30.270 86.317 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.349 24.308 19.072 Vibration 1 0.602 1.955 3.623 Vibration 2 0.620 1.898 2.622 Vibration 3 0.643 1.823 2.029 Vibration 4 0.683 1.702 1.504 Vibration 5 0.684 1.699 1.496 Vibration 6 0.711 1.619 1.270 Vibration 7 0.729 1.570 1.156 Vibration 8 0.748 1.517 1.047 Vibration 9 0.780 1.434 0.903 Vibration 10 0.796 1.392 0.840 Vibration 11 0.803 1.376 0.816 Vibration 12 0.927 1.094 0.503 Q Log10(Q) Ln(Q) Total Bot 0.805179D-60 -60.094107 -138.371796 Total V=0 0.441998D+15 14.645421 33.722328 Vib (Bot) 0.885015D-73 -73.053049 -168.210862 Vib (Bot) 1 0.224059D+01 0.350363 0.806740 Vib (Bot) 2 0.131523D+01 0.119002 0.274011 Vib (Bot) 3 0.937426D+00 -0.028063 -0.064617 Vib (Bot) 4 0.673076D+00 -0.171936 -0.395898 Vib (Bot) 5 0.669549D+00 -0.174218 -0.401151 Vib (Bot) 6 0.570181D+00 -0.243987 -0.561802 Vib (Bot) 7 0.522814D+00 -0.281653 -0.648529 Vib (Bot) 8 0.478759D+00 -0.319883 -0.736559 Vib (Bot) 9 0.422234D+00 -0.374447 -0.862196 Vib (Bot) 10 0.398091D+00 -0.400018 -0.921075 Vib (Bot) 11 0.388878D+00 -0.410187 -0.944490 Vib (Bot) 12 0.269440D+00 -0.569538 -1.311409 Vib (V=0) 0.485824D+02 1.686479 3.883261 Vib (V=0) 1 0.279570D+01 0.446491 1.028084 Vib (V=0) 2 0.190706D+01 0.280365 0.645565 Vib (V=0) 3 0.156243D+01 0.193802 0.446245 Vib (V=0) 4 0.133847D+01 0.126608 0.291527 Vib (V=0) 5 0.133564D+01 0.125690 0.289411 Vib (V=0) 6 0.125836D+01 0.099804 0.229807 Vib (V=0) 7 0.122342D+01 0.087575 0.201649 Vib (V=0) 8 0.119225D+01 0.076367 0.175842 Vib (V=0) 9 0.115443D+01 0.062368 0.143608 Vib (V=0) 10 0.113912D+01 0.056570 0.130257 Vib (V=0) 11 0.113342D+01 0.054392 0.125243 Vib (V=0) 12 0.106798D+01 0.028562 0.065766 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234654D+06 5.370427 12.365866 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000030738 -0.000028564 -0.000008577 2 6 0.000005661 -0.000021446 -0.000038695 3 1 0.000012714 0.000012160 -0.000000627 4 1 -0.000025777 0.000016864 -0.000018524 5 6 -0.000022754 0.000014260 0.000025182 6 1 0.000014460 0.000012053 0.000005448 7 1 0.000017086 0.000042760 -0.000007252 8 1 0.000019635 -0.000057627 0.000001954 9 6 -0.000008358 0.000006245 -0.000002282 10 1 0.000012316 0.000015343 -0.000004220 11 1 0.000015284 -0.000019097 0.000013544 12 1 -0.000004495 0.000000476 0.000018296 13 6 0.000053146 -0.000016823 -0.000025859 14 1 -0.000073036 -0.000010182 0.000016270 15 1 -0.000029031 0.000004393 0.000014379 16 1 -0.000033736 0.000022955 -0.000005350 17 6 0.000020372 0.000008949 0.000018545 18 7 -0.000004225 -0.000002718 -0.000002233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073036 RMS 0.000022695 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 0.00324 0.00332 0.00613 Eigenvalues --- 0.01021 0.01212 0.01570 0.01717 0.02438 Eigenvalues --- 0.02929 0.05336 0.06357 0.06420 0.06554 Eigenvalues --- 0.06728 0.06893 0.07503 0.08052 0.08655 Eigenvalues --- 0.10275 0.10833 0.11018 0.11030 0.11910 Eigenvalues --- 0.12747 0.12768 0.15815 0.18586 0.19353 Eigenvalues --- 0.19885 0.22992 0.39721 0.42177 0.42480 Eigenvalues --- 0.55524 0.62354 0.65402 0.65705 0.76027 Eigenvalues --- 0.77870 0.83234 0.87266 0.90305 0.91525 Eigenvalues --- 0.93387 0.93990 2.74566 Angle between quadratic step and forces= 75.42 degrees. Linear search not attempted -- first point. TrRot= -0.000395 0.000081 0.000135 0.000053 -0.000041 0.000053 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.23421 0.00003 0.00000 0.00023 0.00011 -1.23409 Y1 -2.58969 -0.00003 0.00000 0.00005 0.00000 -2.58968 Z1 -0.02662 -0.00001 0.00000 -0.00025 -0.00016 -0.02679 X2 -0.27643 0.00001 0.00000 0.00135 0.00099 -0.27543 Y2 -1.22501 -0.00002 0.00000 0.00058 0.00064 -1.22437 Z2 2.32727 -0.00004 0.00000 -0.00116 -0.00104 2.32623 X3 -0.95755 0.00001 0.00000 0.00457 0.00425 -0.95329 Y3 -2.26346 0.00001 0.00000 -0.00017 -0.00019 -2.26365 Z3 3.97899 0.00000 0.00000 -0.00034 -0.00025 3.97874 X4 1.78868 -0.00003 0.00000 0.00133 0.00097 1.78966 Y4 -1.29797 0.00002 0.00000 0.00278 0.00305 -1.29492 Z4 2.30284 -0.00002 0.00000 -0.00391 -0.00370 2.29914 X5 -0.24397 -0.00002 0.00000 -0.00080 -0.00064 -0.24461 Y5 -5.26818 0.00001 0.00000 -0.00028 -0.00023 -5.26841 Z5 0.04353 0.00003 0.00000 0.00040 0.00053 0.04406 X6 -0.94319 0.00001 0.00000 -0.00353 -0.00334 -0.94653 Y6 -6.20018 0.00001 0.00000 -0.00042 -0.00044 -6.20062 Z6 1.74303 0.00001 0.00000 -0.00082 -0.00073 1.74230 X7 -0.92231 0.00002 0.00000 0.00109 0.00142 -0.92089 Y7 -6.25863 0.00004 0.00000 0.00106 0.00105 -6.25758 Z7 -1.62965 -0.00001 0.00000 -0.00109 -0.00100 -1.63065 X8 1.81600 0.00002 0.00000 -0.00070 -0.00055 1.81545 Y8 -5.22343 -0.00006 0.00000 -0.00207 -0.00179 -5.22522 Z8 0.04746 0.00000 0.00000 0.00319 0.00340 0.05086 X9 -0.27643 -0.00001 0.00000 0.00081 0.00065 -0.27578 Y9 -1.27927 0.00001 0.00000 -0.00044 -0.00039 -1.27966 Z9 -2.38252 0.00000 0.00000 -0.00023 -0.00011 -2.38263 X10 -0.96334 0.00001 0.00000 -0.00051 -0.00050 -0.96383 Y10 -2.31728 0.00002 0.00000 0.00109 0.00107 -2.31621 Z10 -4.02311 0.00000 0.00000 -0.00061 -0.00051 -4.02363 X11 -0.98814 0.00002 0.00000 0.00300 0.00264 -0.98551 Y11 0.65282 -0.00002 0.00000 0.00033 0.00030 0.65312 Z11 -2.41269 0.00001 0.00000 0.00083 0.00092 -2.41177 X12 1.78406 0.00000 0.00000 0.00080 0.00064 1.78470 Y12 -1.28132 0.00000 0.00000 -0.00264 -0.00237 -1.28369 Z12 -2.35516 0.00002 0.00000 -0.00041 -0.00020 -2.35536 X13 -4.09464 0.00005 0.00000 0.00009 -0.00002 -4.09466 Y13 -2.62874 -0.00002 0.00000 0.00050 0.00015 -2.62859 Z13 -0.04397 -0.00003 0.00000 0.00004 0.00001 -0.04396 X14 -4.79126 -0.00007 0.00000 -0.00066 -0.00098 -4.79224 Y14 -0.69134 -0.00001 0.00000 0.00024 -0.00019 -0.69152 Z14 -0.07840 0.00002 0.00000 -0.00201 -0.00208 -0.08047 X15 -4.71660 -0.00003 0.00000 -0.00053 -0.00047 -4.71707 Y15 -3.63985 0.00000 0.00000 -0.00159 -0.00201 -3.64186 Z15 -1.72670 0.00001 0.00000 0.00154 0.00148 -1.72522 X16 -4.75738 -0.00003 0.00000 -0.00019 -0.00027 -4.75765 Y16 -3.59721 0.00002 0.00000 0.00288 0.00246 -3.59475 Z16 1.64990 -0.00001 0.00000 0.00130 0.00124 1.65114 X17 -1.14420 0.00002 0.00000 -0.00078 -0.00142 -1.14561 Y17 1.39233 0.00001 0.00000 -0.00016 -0.00020 1.39214 Z17 2.41376 0.00002 0.00000 0.00044 0.00053 2.41428 X18 -1.85449 0.00000 0.00000 -0.00263 -0.00349 -1.85798 Y18 3.46514 0.00000 0.00000 -0.00081 -0.00092 3.46422 Z18 2.44445 0.00000 0.00000 0.00160 0.00166 2.44611 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004252 0.001800 NO RMS Displacement 0.001552 0.001200 NO Predicted change in Energy=-2.421979D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-9-3\Freq\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\27- Jan-2014\0\\# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultra fine\\N(CH3)3(CH2CN) frequency\\1,1\N,-0.653114,-1.370403,-0.014089\C, -0.146278,-0.648247,1.231539\H,-0.506711,-1.197772,2.105589\H,0.94653, -0.686857,1.218609\C,-0.129103,-2.7878,0.023037\H,-0.499117,-3.280993, 0.922372\H,-0.488066,-3.311922,-0.862375\H,0.960986,-2.76412,0.025117\ C,-0.146281,-0.676963,-1.260776\H,-0.509775,-1.226251,-2.12894\H,-0.52 2903,0.345455,-1.27674\H,0.944082,-0.678047,-1.246297\C,-2.166791,-1.3 91067,-0.023267\H,-2.535425,-0.365839,-0.041487\H,-2.495917,-1.926126, -0.913731\H,-2.517497,-1.903561,0.873089\C,-0.605482,0.736791,1.277306 \N,-0.981353,1.833674,1.293549\\Version=ES64L-G09RevD.01\HF=-306.39376 17\RMSD=4.838e-09\RMSF=2.270e-05\ZeroPoint=0.1624889\Thermal=0.1707166 \Dipole=0.3789465,-2.1490334,-0.6172249\DipoleDeriv=-0.357221,0.007020 2,-0.0013159,0.0475218,-0.4021227,0.0499151,0.0220308,-0.0165935,-0.32 74352,0.2006501,0.0729714,0.0968833,0.012496,0.459076,0.1885728,0.0620 645,0.2876512,0.4342873,0.0917273,-0.0371095,0.0297172,-0.0077431,0.00 06515,0.0027705,0.0082921,-0.030842,0.0793463,0.0566495,0.0140691,0.00 6441,0.0205466,0.0330585,-0.0303151,0.0485123,-0.055507,0.0821076,0.12 1954,-0.1468825,-0.0075171,-0.1207042,0.4075675,-0.0049605,0.0075014,- 0.0473493,0.0596649,0.0734946,0.001419,0.0606776,0.0224513,0.0730645,- 0.0103833,0.0435662,0.0361612,0.0157209,0.0785415,-0.0000074,-0.055538 9,0.0241273,0.064303,0.0114103,-0.0416439,-0.0279383,0.0287084,0.00041 22,-0.005373,-0.0021447,-0.0589202,0.0509765,0.0014315,-0.003792,0.007 7355,0.1108992,0.1117643,0.0411702,-0.1160945,0.0655419,0.0887154,-0.1 341807,-0.1098188,-0.1288309,0.2899658,0.0784487,-0.0486237,-0.0265825 ,-0.0473967,0.0429325,-0.0540449,-0.0007561,-0.0096703,0.0564008,0.075 997,0.0475307,0.0284725,0.021242,0.0427541,0.0115137,0.0348375,-0.0127 978,0.0984092,-0.0009111,-0.0019089,-0.0029812,0.0238778,0.0986129,0.0 233608,-0.0529019,0.0299678,0.0619247,0.4050011,0.0381361,-0.0059273,0 .0233584,0.0361542,-0.0060566,-0.0066351,-0.0271561,0.0495138,0.077693 2,-0.0165543,0.0136667,0.0183734,0.0188824,0.0083097,0.0122371,0.01866 21,0.120571,0.0727754,0.015305,0.0331149,-0.0140539,0.078201,-0.054496 9,-0.0090224,-0.0528626,0.0268555,0.0612889,0.0195273,-0.0301195,-0.01 33058,0.085069,0.0500084,0.0158958,0.0547544,0.0131948,0.0405357,0.095 4306,-0.0072314,0.0658133,-0.2388204,-0.0750373,-0.0242484,-0.0265643, 0.0235416,-0.1888017,-0.0961203,-0.0135203,-0.0832261,0.0609241,0.0221 823,-0.0061192,0.0011797,-0.2236764\Polar=53.4484733,-3.7487006,69.814 3285,-0.3315443,3.92106,54.0522291\PG=C01 [X(C5H11N2)]\NImag=0\\0.5056 5331,-0.00622616,0.50470181,-0.00268903,-0.01023577,0.49473403,-0.0942 6568,-0.00814856,-0.01353739,0.59184280,-0.00279728,-0.08601688,-0.002 92905,-0.02056485,0.52975072,-0.01047493,-0.01169553,-0.11269047,-0.06 356245,-0.08760372,0.46863761,0.00223121,0.00515574,-0.01392238,-0.082 43158,-0.04863859,0.07861862,0.08316768,0.00521618,0.00684521,-0.01663 403,-0.04943792,-0.11945644,0.11559550,0.05103513,0.13255257,0.0077354 4,0.00998320,-0.02799360,0.07198102,0.10498051,-0.21578424,-0.07691836 ,-0.11395833,0.23799763,-0.01097029,-0.00175411,-0.00172044,-0.3208377 9,0.00678784,0.00596248,-0.00779667,0.00058632,0.00028693,0.34292633,- 0.01727234,-0.00187020,-0.00142310,0.01394320,-0.04820287,0.00019394,- 0.01596419,0.00200146,-0.00024084,-0.01154745,0.05643967,-0.03229293,- 0.00269700,-0.00603460,0.01624263,0.00038671,-0.04860291,0.02494020,-0 .00167664,0.00191707,-0.00573566,0.00501547,0.05424636,-0.09748895,0.0 1789674,-0.00064828,0.00507552,-0.00793761,0.00228110,-0.00002816,0.00 000294,0.00024381,0.00040259,-0.00205790,-0.00098347,0.61254695,0.0177 8660,-0.13833013,0.00159200,0.00288882,-0.02610872,-0.01086860,0.00047 758,0.00157209,0.00203491,0.00082800,0.00091261,0.00148094,0.07248946, 0.44308439,-0.00070817,0.00174507,-0.09090437,0.00851305,-0.02852269,- 0.00166676,0.00031449,-0.00176505,0.00034404,0.00089410,-0.00021233,0. 00058760,-0.00147289,0.00503089,0.63939944,0.00212371,0.00837746,-0.01 248136,-0.00000696,-0.00046005,-0.00020480,0.00045695,-0.00022928,-0.0 0008463,-0.00013846,-0.00009089,0.00030808,-0.08628788,-0.04550664,0.0 8504462,0.08594425,-0.00958515,-0.02147032,0.02749885,-0.00011053,0.00 055767,0.00238299,0.00013172,-0.00054507,-0.00092620,-0.00010646,-0.00 012585,-0.00013731,-0.03942725,-0.10049830,0.09424647,0.04208533,0.115 40747,-0.00114199,-0.00194617,0.00080141,0.00002414,-0.00115175,0.0007 9121,0.00012368,-0.00036965,0.00035705,-0.00004209,0.00005528,-0.00004 515,0.08104921,0.10408146,-0.24541645,-0.08801119,-0.10942394,0.256763 55,0.00204999,0.00916705,0.01203383,-0.00131507,0.00190512,-0.00032998 ,-0.00014361,0.00005362,-0.00018168,0.00032002,0.00024266,0.00007695,- 0.08360148,-0.04794888,-0.08216033,0.00424414,0.00630754,0.00987751,0. 08396281,-0.00911452,-0.02322053,-0.02700365,0.00274092,-0.00418236,0. 00232593,0.00019711,0.00001141,-0.00011398,-0.00000647,-0.00005223,0.0 0020308,-0.04153005,-0.10742488,-0.10058579,0.00578354,0.00949840,0.01 176467,0.04403805,0.12356375,0.00149962,0.00275644,0.00193050,0.000161 43,0.00093719,0.00036591,-0.00014149,0.00012000,0.00031325,-0.00002530 ,0.00014560,-0.00008934,-0.07846997,-0.11100307,-0.24155978,-0.0096232 3,-0.01249815,-0.01751384,0.08498753,0.11553118,0.25202500,-0.01034845 ,0.00108144,-0.00007116,0.00013543,-0.00102584,-0.00044711,-0.00014224 ,0.00006050,0.00005020,0.00064057,0.00030235,0.00030058,-0.33049252,-0 .00955082,-0.00049377,-0.00691802,-0.00059010,-0.00143884,-0.00703025, -0.00056736,0.00135981,0.35181958,0.03736945,-0.00588169,0.00036412,0. 00174672,0.00099345,0.00119358,-0.00018608,-0.00010209,-0.00017956,-0. 00027055,-0.00052949,-0.00051016,-0.02180710,-0.05096644,0.00001566,-0 .01393829,0.00104889,-0.00215957,-0.01502282,0.00111789,0.00204888,0.0 0924118,0.05892426,-0.00083676,-0.00001803,-0.00232768,0.00113768,-0.0 0037926,0.00020436,0.00024665,0.00006222,-0.00006376,-0.00003670,-0.00 071620,0.00015417,-0.00001924,0.00018948,-0.05083969,0.02647945,-0.000 48970,0.00242327,-0.02616478,0.00046020,0.00217483,0.00059446,-0.00011 332,0.04747731,-0.09744612,-0.00879957,0.01425253,0.00532564,0.0071485 5,-0.00670042,-0.00109145,-0.00147692,-0.00274843,0.00040761,0.0003011 6,-0.00197689,0.00586195,0.00297453,-0.00950220,-0.00119261,0.00302368 ,-0.00038443,-0.00010356,-0.00027917,0.00004339,0.00027502,0.00156057, -0.00119527,0.61424871,-0.00798222,-0.10337732,0.01820187,0.00674031,0 .01172150,-0.01104342,-0.00139231,-0.00218721,-0.00387773,0.00033990,- 0.00013697,-0.00032076,-0.00937446,-0.02427855,0.03089376,0.00205271,- 0.00496193,-0.00021282,-0.00040976,0.00101354,0.00106854,-0.00116719,0 .00144387,0.00000071,-0.03475479,0.59523855,0.01361525,0.01951171,-0.1 2414379,0.00667757,0.00724074,-0.03585351,-0.00139451,-0.00257887,-0.0 0228038,0.00098394,0.00096603,0.00183858,-0.00194154,0.01127613,-0.002 50162,0.00029045,-0.00202055,0.00053781,0.00022122,-0.00232116,0.00093 213,0.00050930,-0.00138564,0.00022323,0.06345704,0.08698374,0.48378685 ,0.00201184,0.00636206,0.01294839,-0.00109895,-0.00121214,0.00186419,0 .00074175,0.00034351,0.00056939,0.00024990,-0.00009754,0.00028536,-0.0 0009912,0.00035423,-0.00030964,-0.00010663,0.00019737,0.00016324,0.000 44099,0.00018465,-0.00013677,-0.00011618,-0.00018028,-0.00021731,-0.08 461288,-0.05176576,-0.08057967,0.08466390,0.00566014,0.00658760,0.0185 5088,-0.00131250,-0.00240047,0.00278593,0.00033324,0.00083748,0.000889 47,-0.00003108,-0.00011274,0.00001403,0.00015190,0.00141894,0.00128124 ,0.00001689,0.00007095,-0.00012699,-0.00018377,-0.00040909,0.00040497, 0.00008055,-0.00012229,-0.00001143,-0.05152993,-0.12770487,-0.12139843 ,0.05625758,0.13154522,-0.00764778,-0.01172906,-0.02786213,0.00264380, 0.00375089,-0.00239099,-0.00055098,-0.00088601,-0.00098576,0.00000415, 0.00004443,0.00007606,-0.00019746,-0.00208621,0.00042846,0.00016201,0. 00012732,0.00034175,0.00007570,0.00091036,0.00027051,-0.00005035,0.000 18551,-0.00008414,-0.07323618,-0.11076575,-0.22010188,0.07874988,0.119 29668,0.24311991,0.00235422,-0.01484997,0.00114279,0.00013444,0.000361 39,-0.00062487,-0.00007574,-0.00006528,-0.00003532,-0.00008148,0.00016 810,0.00003721,-0.00115856,-0.00067763,0.00204745,0.00085205,-0.000679 87,0.00013946,-0.00010738,0.00015310,0.00010403,0.00032424,-0.00016579 ,0.00019321,-0.08833619,0.09836899,-0.00095096,0.00443994,-0.01161998, 0.00074630,0.08822595,0.00334745,-0.01393033,0.00220557,0.00005024,0.0 0017812,-0.00084622,-0.00004579,-0.00005248,-0.00000224,0.00001241,-0. 00004604,0.00010836,-0.00161385,0.00019570,0.00213764,0.00041240,-0.00 039526,-0.00006605,0.00002918,0.00021869,-0.00002078,0.00005467,0.0000 6323,-0.00004676,0.09222860,-0.29700076,0.00230792,0.00573443,-0.01096 988,0.00067254,-0.09947900,0.31718468,-0.00946823,0.03166362,-0.005786 61,-0.00034906,0.00199028,0.00131255,0.00006490,-0.00010652,0.00009055 ,-0.00009131,-0.00008074,-0.00023282,0.00251706,0.00068401,-0.00494687 ,-0.00055456,0.00176537,0.00039378,0.00023854,0.00019646,0.00011794,-0 .00001620,-0.00015065,-0.00012682,0.00309589,-0.00875099,-0.05009297,0 .01021324,-0.02314602,0.00330393,-0.00354124,-0.00383757,0.05647270,-0 .00988138,-0.00060594,0.00094860,0.00021051,0.00012299,-0.00101008,0.0 0029847,-0.00004531,0.00003063,0.00053885,0.00008244,0.00046153,0.0002 5235,0.00095296,-0.00078991,0.00033961,-0.00003866,0.00001489,-0.00012 302,-0.00008157,0.00004383,0.00063217,-0.00033218,0.00009274,-0.330636 63,0.00198762,-0.00688233,-0.00702447,0.00147261,0.00019868,-0.0073368 8,-0.00119152,-0.00118442,0.35179335,-0.01798803,-0.00344294,0.0014116 2,0.00035652,0.00017702,-0.00076639,-0.00005851,-0.00009923,-0.0000752 3,0.00010911,0.00040878,-0.00008767,-0.00179185,0.00096846,-0.00014985 ,0.00025567,0.00000547,-0.00013916,-0.00012324,-0.00016030,-0.00003171 ,0.00024777,-0.00044496,0.00065816,0.00827666,-0.05069975,-0.00003763, -0.01633221,0.00073671,0.00048406,0.02979619,0.00386719,0.00057585,-0. 00171433,0.04972074,0.03324351,0.00221059,-0.00551594,0.00187684,0.000 28522,0.00159606,-0.00021974,0.00009377,0.00015439,-0.00033435,0.00006 909,-0.00069068,0.00086679,-0.00154674,0.00062572,-0.00005350,-0.00020 032,-0.00005657,-0.00026484,0.00016476,-0.00004579,-0.00026569,0.00043 113,0.00013812,-0.01768356,-0.00038926,-0.05091894,-0.02527552,0.00178 823,0.00259099,-0.00012582,-0.00107483,0.00032427,0.00637393,-0.004764 10,0.05617062,-0.14137146,0.00088121,0.00081159,-0.01711200,-0.0081915 9,-0.01111963,0.00136247,0.00105345,0.00179529,0.00102917,-0.00018133, 0.00017942,-0.02050535,0.01207855,-0.00030383,0.00127211,-0.00217545,0 .00032006,0.00113862,-0.00202174,-0.00020645,0.00080894,0.00008477,-0. 00003353,-0.01940312,-0.00588633,0.01107902,0.00105741,0.00072121,-0.0 0188748,0.00124752,0.00106758,-0.00177377,0.00097223,-0.00011236,0.000 03651,0.41055947,-0.00077140,-0.09192915,-0.00043641,-0.01905348,-0.00 001021,-0.00165501,0.00083462,0.00019204,0.00091623,-0.00088371,-0.001 81452,-0.00268424,0.03645259,-0.00154816,0.00031928,0.00079865,0.00068 112,-0.00044141,0.00086935,0.00069630,0.00047656,0.00224410,-0.0061867 6,0.00024152,-0.01812046,0.00006769,0.00176501,0.00061866,0.00023774,- 0.00089983,-0.00130786,0.00010332,0.00007904,-0.00092582,-0.00160365,0 .00259993,-0.00440512,0.64228052,0.00100745,-0.00037063,-0.09174206,-0 .03102368,-0.00150619,-0.00178022,-0.00128584,-0.00009696,0.00056224,- 0.00153998,-0.00297772,-0.00477804,-0.00092866,0.00032423,0.00116489,- 0.00122161,0.00050857,-0.00002978,0.00120949,-0.00064013,0.00001744,-0 .00001682,0.00009768,-0.00023709,0.03156211,0.00153118,-0.00093531,0.0 0131377,0.00016691,0.00042042,0.00004235,-0.00066505,0.00063743,0.0017 1618,0.00264140,-0.00489238,-0.00204947,0.00117176,0.64069638,-0.01932 948,0.03419492,-0.00047534,0.00083337,0.00182727,0.00096419,-0.0001369 5,-0.00013335,-0.00019932,0.00005730,-0.00005430,0.00011355,-0.0060755 1,-0.00258774,-0.00004373,-0.00002450,-0.00005312,-0.00022074,-0.00001 665,-0.00007732,0.00021483,-0.00031614,0.00207472,-0.00007455,0.001239 68,0.00172397,-0.00138924,-0.00010563,-0.00014875,0.00017957,-0.000349 17,-0.00057338,0.00057178,0.00014805,-0.00022307,-0.00012073,-0.077192 25,0.07664306,-0.00118260,0.09142657,-0.00205628,0.00412312,0.00028134 ,-0.00025113,0.00051036,0.00004569,0.00006768,-0.00012990,-0.00001635, 0.00004835,-0.00003219,0.00002098,-0.00079414,0.00042766,-0.00017059,- 0.00013995,0.00007699,-0.00014823,-0.00015245,0.00006206,0.00014972,-0 .00016869,0.00051659,-0.00003717,-0.00058465,0.00058954,-0.00016242,0. 00009877,-0.00014680,-0.00001085,-0.00017198,0.00042402,0.00002327,-0. 00002625,0.00018393,-0.00003525,0.08993350,-0.30700460,0.00533910,-0.0 9217671,0.32211266,-0.00034577,0.00024835,-0.00225549,-0.00068187,0.00 110120,0.00031069,-0.00004340,0.00010741,-0.00009174,0.00008570,-0.000 07479,-0.00006366,-0.00003393,-0.00011361,-0.00025971,0.00006856,-0.00 026450,0.00020773,-0.00003381,0.00026017,0.00018285,-0.00004117,0.0000 1066,0.00064570,0.00045172,-0.00099605,0.00015194,0.00007229,-0.000232 21,-0.00006560,0.00061816,0.00027987,0.00019456,-0.00014466,0.00014847 ,-0.00014453,-0.00108935,0.00475366,-0.05128490,0.00180132,-0.00502340 ,0.04845275,-0.01907249,-0.01808261,-0.03002617,-0.00639066,0.00123123 ,0.00194080,-0.00006802,0.00012256,-0.00003700,-0.00028658,-0.00103445 ,-0.00175910,0.00111808,-0.00202920,-0.00096235,-0.00010448,0.00024384 ,0.00004817,-0.00034272,0.00074147,0.00029756,0.00017604,0.00001134,0. 00027376,0.00110006,0.00012314,-0.00221516,-0.00036326,-0.00009881,0.0 0081459,-0.00006973,-0.00008791,0.00022981,0.00017217,0.00024502,0.000 13131,-0.06957941,-0.03490762,-0.05767163,0.00500183,0.00392208,0.0099 6259,0.08375775,0.00097300,-0.00111528,0.00167211,0.00070683,-0.000157 41,0.00043191,-0.00001594,0.00000803,-0.00017721,0.00009943,0.00039643 ,-0.00001559,0.00085004,0.00067939,0.00089405,0.00000114,0.00000058,0. 00013240,0.00058419,0.00016478,-0.00009566,-0.00010722,-0.00007451,0.0 0004719,0.00001979,-0.00018272,-0.00063726,-0.00047304,0.00035119,0.00 039041,-0.00011249,-0.00020691,-0.00019295,0.00014484,0.00000259,0.000 32508,-0.04156408,-0.11968505,-0.11574461,-0.00957424,-0.01088596,-0.0 2440258,0.04276316,0.12164367,0.00124589,0.00186358,0.00093112,0.00081 742,0.00046380,0.00065436,0.00020016,-0.00008924,0.00027467,0.00000682 ,-0.00006860,0.00048705,0.00047197,-0.00012978,-0.00005422,-0.00010015 ,-0.00009556,-0.00021210,-0.00023303,0.00028418,0.00049860,0.00010213, 0.00028168,0.00020427,0.00098740,0.00042347,0.00080533,0.00045367,0.00 003818,0.00032112,-0.00003700,0.00003334,-0.00004365,-0.00003816,0.000 09514,0.00013787,-0.06874888,-0.11586016,-0.24318790,0.00159379,0.0021 6525,0.00267060,0.07079458,0.12413262,0.25390055,-0.01917371,-0.016969 09,0.03007140,0.00114114,0.00005917,0.00209455,-0.00032049,-0.00010049 ,-0.00079898,0.00014322,0.00027733,-0.00009068,0.00115515,-0.00214015, 0.00103806,-0.00032171,0.00073919,-0.00036888,-0.00010043,0.00024132,- 0.00004645,0.00017622,0.00000604,-0.00026304,-0.00617026,0.00108491,-0 .00218515,-0.00001441,0.00023377,0.00004890,-0.00004887,-0.00010926,-0 .00013646,-0.00024966,-0.00102768,0.00186641,-0.07343692,-0.03559271,0 .06183837,0.00529557,0.00372050,-0.01001591,0.00473205,0.00605917,-0.0 0756219,0.08723199,0.00048114,-0.00147540,-0.00162513,-0.00007939,-0.0 0012459,0.00080232,-0.00047328,0.00024884,-0.00036267,0.00007486,0.000 08237,-0.00023417,0.00085660,0.00069260,-0.00092524,0.00052526,0.00018 487,0.00010198,0.00001064,0.00000117,-0.00014132,-0.00010958,-0.000087 01,-0.00005021,0.00024333,0.00012361,-0.00049423,0.00004391,-0.0000119 7,0.00020836,0.00014508,0.00030947,-0.00011856,0.00002719,0.00056787,0 .00009067,-0.04162381,-0.11418022,0.11075272,-0.01012049,-0.01012259,0 .02462239,0.00650288,0.00896046,-0.01365303,0.04352039,0.11512767,-0.0 0221841,-0.00235601,0.00181633,-0.00075432,-0.00039982,0.00095202,-0.0 0021047,0.00004317,0.00031256,0.00003497,-0.00004776,0.00013116,-0.000 48208,0.00007375,-0.00000439,0.00022115,-0.00028164,0.00048661,0.00010 889,0.00010186,-0.00022951,-0.00009248,-0.00027803,0.00019751,-0.00051 968,-0.00038167,0.00052219,-0.00017268,0.00012295,0.00033949,-0.000126 38,-0.00003002,-0.00007316,-0.00001685,0.00007398,0.00056236,0.0728310 1,0.11058307,-0.24467341,-0.00121273,-0.00174112,0.00169813,0.00792135 ,0.01331252,-0.01737487,-0.07541247,-0.11892235,0.25533034,0.00392712, -0.00819549,0.00557671,-0.09562308,0.06433207,0.00205775,0.00471165,-0 .00855925,-0.00302402,-0.00765569,0.03624882,-0.00007997,-0.00110576,- 0.00040601,-0.00168167,-0.00010300,0.00010433,-0.00015382,0.00089367,- 0.00054473,-0.00008501,0.00035575,-0.00019623,-0.00019060,0.00034784,0 .00030829,0.00103306,-0.00007063,0.00001449,-0.00010075,0.00023958,0.0 0021225,-0.00005899,-0.00017469,0.00023177,-0.00003939,0.00031467,-0.0 0279703,-0.00122950,-0.00078997,-0.00088380,-0.00099311,-0.00012129,-0 .00011467,0.00003270,-0.00012394,0.00000564,0.00008344,0.25601484,0.00 151294,-0.03409390,-0.01579557,0.06165740,-0.25263389,-0.00177509,0.00 784522,-0.02299970,0.00313754,0.00804217,-0.00563569,0.00139483,-0.002 21819,-0.00098887,-0.00405718,0.00001706,0.00039724,0.00008031,0.00066 716,-0.00089212,0.00013710,0.00005091,0.00024212,0.00014678,-0.0001371 3,0.00035326,0.00017545,-0.00013772,-0.00023840,0.00048638,0.00028014, 0.00021294,0.00023634,0.00018528,-0.00013852,-0.00001720,-0.00006791,- 0.00072897,-0.00066677,-0.00019326,-0.00020985,-0.00001263,0.00053196, -0.00003777,0.00011083,-0.00002216,-0.00030050,0.00016566,-0.45815317, 1.45950343,0.01115705,-0.03172172,-0.00234052,0.00052126,0.00262737,-0 .07185753,-0.01134005,0.02469708,0.00559762,0.00144215,-0.00083215,0.0 0062090,-0.00273991,-0.00110976,-0.00532531,-0.00025269,-0.00020036,0. 00015703,0.00061960,-0.00184282,0.00069318,0.00000200,0.00017088,-0.00 014931,0.00031827,-0.00314058,-0.00090888,0.00004181,-0.00016871,0.000 09644,0.00010475,-0.00058726,-0.00158632,0.00016644,0.00012268,-0.0000 9860,0.00080558,-0.00107804,0.00019727,-0.00071669,-0.00042277,-0.0001 3707,0.00017616,-0.00004969,-0.00004948,-0.00016821,0.00015236,0.00001 229,-0.00884692,0.03256525,0.10452172,-0.00100340,0.00051487,-0.002214 27,0.01438291,0.00705231,-0.00130942,-0.00073525,0.00157359,0.00133503 ,0.00105140,-0.00326566,-0.00002683,0.00043069,0.00001633,0.00057673,- 0.00002857,-0.00006640,0.00000162,-0.00016607,0.00014277,0.00002265,0. 00001985,0.00000452,0.00001384,0.00018633,0.00000296,-0.00032829,0.000 00642,-0.00001756,0.00004740,-0.00025395,-0.00004850,0.00024302,0.0000 6897,-0.00014740,-0.00001217,-0.00116209,0.00030419,-0.00053992,0.0003 3387,-0.00038484,0.00036262,0.00034066,-0.00023992,0.00001288,0.000085 07,-0.00003036,0.00001774,-0.16103707,0.38013929,0.00870939,0.14748023 ,0.00144647,0.00389634,0.00430435,0.00812740,-0.00459500,0.00049618,0. 00069666,0.00130299,-0.00201151,-0.00232857,-0.00168252,-0.00026087,-0 .00014786,0.00019220,-0.00017534,0.00003897,0.00006707,-0.00003036,-0. 00003365,-0.00000648,0.00001451,-0.00007666,0.00004493,0.00005581,-0.0 0009425,-0.00002149,0.00080946,0.00000351,0.00033067,-0.00017923,-0.00 014314,-0.00015569,-0.00083024,-0.00001435,-0.00004942,-0.00003078,0.0 0040945,0.00043257,0.00013451,-0.00054821,-0.00049501,-0.00041242,-0.0 0019807,0.00013848,0.00000432,0.00001977,0.00000334,-0.00003853,0.3783 9274,-1.14181082,-0.01918176,-0.38555019,1.14240783,-0.00168021,0.0027 8738,-0.00061613,-0.00068808,-0.00127143,0.01580186,0.00151851,-0.0025 5786,-0.00072160,-0.00017541,0.00018439,0.00047825,0.00048747,0.000089 97,0.00092903,0.00001339,0.00000866,0.00001268,-0.00008081,0.00030467, -0.00008387,0.00001512,-0.00002286,-0.00001427,-0.00022128,0.00077576, -0.00106078,0.00001637,-0.00025569,0.00018143,0.00026587,-0.00056847,0 .00004150,0.00001896,-0.00015962,0.00006305,-0.00064609,0.00014904,-0. 00015497,0.00019666,-0.00025722,-0.00021227,0.00008073,-0.00002275,0.0 0003666,0.00009074,-0.00020388,-0.00000565,0.00770009,-0.01631203,-0.0 2944343,-0.00691202,0.01733193,0.01476852\\-0.00003074,0.00002856,0.00 000858,-0.00000566,0.00002145,0.00003869,-0.00001271,-0.00001216,0.000 00063,0.00002578,-0.00001686,0.00001852,0.00002275,-0.00001426,-0.0000 2518,-0.00001446,-0.00001205,-0.00000545,-0.00001709,-0.00004276,0.000 00725,-0.00001963,0.00005763,-0.00000195,0.00000836,-0.00000625,0.0000 0228,-0.00001232,-0.00001534,0.00000422,-0.00001528,0.00001910,-0.0000 1354,0.00000450,-0.00000048,-0.00001830,-0.00005315,0.00001682,0.00002 586,0.00007304,0.00001018,-0.00001627,0.00002903,-0.00000439,-0.000014 38,0.00003374,-0.00002296,0.00000535,-0.00002037,-0.00000895,-0.000018 55,0.00000422,0.00000272,0.00000223\\\@ THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 26 minutes 4.9 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 18:00:42 2014.