Entering Link 1 = C:\G09W\l1.exe PID= 2276. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 21-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\3rdyearlab\Projec t\[N(CH3)3(CH2OH)]+\[N(CH3)3(CHOH)]+_FREQ.chk ------------------------------------------ # freq b3lyp/6-31+g(d,p) geom=connectivity ------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------- [N(CH3)3(CH2OH)]+_FREQ ---------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.42001 -0.87286 1.23733 H 1.33873 -1.45901 1.21694 H 0.40493 -0.23007 2.11831 H -0.45215 -1.52337 1.23177 C 1.57174 0.9278 -0.0008 H 2.48183 0.32801 0.00024 H 1.54015 1.54958 -0.89635 H 1.5396 1.55186 0.89314 C 0.42057 -0.87576 -1.23524 H -0.45142 -1.52647 -1.22843 H 0.40558 -0.23504 -2.11773 H 1.33944 -1.46163 -1.2132 C -0.87988 0.83996 -0.00128 H -0.84118 1.46737 0.89714 H -0.84095 1.46487 -0.90143 O -1.94505 -0.05448 -0.00019 H -2.79343 0.41135 0.00086 N 0.38494 -0.00236 0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420008 -0.872856 1.237334 2 1 0 1.338728 -1.459011 1.216943 3 1 0 0.404927 -0.230071 2.118313 4 1 0 -0.452146 -1.523367 1.231769 5 6 0 1.571741 0.927800 -0.000803 6 1 0 2.481830 0.328014 0.000242 7 1 0 1.540145 1.549580 -0.896345 8 1 0 1.539596 1.551859 0.893136 9 6 0 0.420574 -0.875760 -1.235241 10 1 0 -0.451419 -1.526473 -1.228427 11 1 0 0.405581 -0.235041 -2.117725 12 1 0 1.339438 -1.461630 -1.213203 13 6 0 -0.879875 0.839962 -0.001280 14 1 0 -0.841176 1.467370 0.897136 15 1 0 -0.840945 1.464869 -0.901434 16 8 0 -1.945045 -0.054478 -0.000186 17 1 0 -2.793429 0.411346 0.000855 18 7 0 0.384935 -0.002357 0.000024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089972 0.000000 3 H 1.090653 1.787385 0.000000 4 H 1.088048 1.792091 1.786938 0.000000 5 C 2.470189 2.689622 2.681935 3.409336 0.000000 6 H 2.687675 2.445506 3.018478 3.681370 1.089957 7 H 3.416941 3.682143 3.680223 4.235693 1.090690 8 H 2.692804 3.034887 2.442091 3.679500 1.090692 9 C 2.472577 2.682610 3.415184 2.695770 2.470193 10 H 2.695659 3.031338 3.689804 2.460198 3.409354 11 H 3.415177 3.672721 4.236041 3.689795 2.682068 12 H 2.682748 2.430148 3.672744 3.031744 2.689471 13 C 2.481452 3.419290 2.699697 2.699757 2.453189 14 H 2.680108 3.663054 2.434205 3.034441 2.630513 15 H 3.410174 4.217531 3.680203 3.692056 2.630710 16 O 2.791894 3.773232 3.168791 2.429834 3.651391 17 H 3.674811 4.695937 3.889026 3.277174 4.395616 18 N 1.513253 2.124254 2.130587 2.128702 1.507880 6 7 8 9 10 6 H 0.000000 7 H 1.784058 0.000000 8 H 1.784058 1.789483 0.000000 9 C 2.687800 2.692687 3.416948 0.000000 10 H 3.681399 3.679498 4.235717 1.088047 0.000000 11 H 3.018878 2.442105 3.680256 1.090653 1.786924 12 H 2.445472 3.034480 3.682098 1.089973 1.792095 13 C 3.400464 2.676041 2.675933 2.481437 2.699904 14 H 3.625592 2.982285 2.382274 3.410176 3.692293 15 H 3.625782 2.382602 2.982453 2.679814 3.034268 16 O 4.443368 3.939880 3.939678 2.792135 2.430281 17 H 5.275917 4.569509 4.568593 3.676192 3.278916 18 N 2.122761 2.132251 2.132247 1.513269 2.128734 11 12 13 14 15 11 H 0.000000 12 H 1.787392 0.000000 13 C 2.699513 3.419274 0.000000 14 H 3.679945 4.217541 1.096490 0.000000 15 H 2.433698 3.662740 1.096495 1.798572 0.000000 16 O 3.168914 3.773502 1.390903 2.083203 2.083195 17 H 3.890998 4.697081 1.960970 2.393700 2.395043 18 N 2.130594 2.124258 1.519621 2.113825 2.113802 16 17 18 16 O 0.000000 17 H 0.967858 0.000000 18 N 2.330563 3.205175 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420008 -0.872856 1.237334 2 1 0 1.338728 -1.459011 1.216943 3 1 0 0.404927 -0.230071 2.118313 4 1 0 -0.452146 -1.523367 1.231769 5 6 0 1.571741 0.927800 -0.000803 6 1 0 2.481830 0.328014 0.000242 7 1 0 1.540145 1.549580 -0.896345 8 1 0 1.539596 1.551859 0.893136 9 6 0 0.420574 -0.875760 -1.235241 10 1 0 -0.451419 -1.526473 -1.228427 11 1 0 0.405581 -0.235041 -2.117725 12 1 0 1.339438 -1.461630 -1.213203 13 6 0 -0.879875 0.839962 -0.001280 14 1 0 -0.841176 1.467370 0.897136 15 1 0 -0.840945 1.464869 -0.901434 16 8 0 -1.945045 -0.054478 -0.000186 17 1 0 -2.793429 0.411346 0.000855 18 7 0 0.384935 -0.002357 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5641311 2.7280998 2.7172297 Standard basis: 6-31+G(d,p) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 276 primitive gaussians, 174 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.7169736332 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. SCF Done: E(RB3LYP) = -289.400519178 A.U. after 11 cycles Convg = 0.4284D-08 -V/T = 2.0097 Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 174 NOA= 25 NOB= 25 NVA= 149 NVB= 149 **** Warning!!: The largest alpha MO coefficient is 0.23742720D+02 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.54D-15 1.75D-09 XBig12= 3.12D+01 1.28D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.54D-15 1.75D-09 XBig12= 1.83D+00 2.58D-01. 54 vectors produced by pass 2 Test12= 6.54D-15 1.75D-09 XBig12= 1.22D-02 2.36D-02. 54 vectors produced by pass 3 Test12= 6.54D-15 1.75D-09 XBig12= 2.08D-05 7.16D-04. 54 vectors produced by pass 4 Test12= 6.54D-15 1.75D-09 XBig12= 2.13D-08 2.05D-05. 19 vectors produced by pass 5 Test12= 6.54D-15 1.75D-09 XBig12= 1.60D-11 6.38D-07. 3 vectors produced by pass 6 Test12= 6.54D-15 1.75D-09 XBig12= 1.55D-14 1.41D-08. Inverted reduced A of dimension 292 with in-core refinement. Isotropic polarizability for W= 0.000000 55.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35200 -14.64538 -10.47370 -10.41541 -10.40635 Alpha occ. eigenvalues -- -10.40634 -1.24468 -1.17812 -0.92502 -0.91984 Alpha occ. eigenvalues -- -0.91150 -0.80086 -0.73655 -0.70381 -0.70346 Alpha occ. eigenvalues -- -0.66478 -0.64303 -0.60559 -0.59299 -0.58815 Alpha occ. eigenvalues -- -0.57742 -0.57404 -0.57397 -0.54708 -0.47530 Alpha virt. eigenvalues -- -0.15220 -0.13564 -0.11792 -0.11473 -0.11384 Alpha virt. eigenvalues -- -0.09973 -0.09712 -0.09182 -0.07435 -0.06962 Alpha virt. eigenvalues -- -0.04690 -0.04140 -0.03270 -0.02845 -0.02524 Alpha virt. eigenvalues -- -0.02007 -0.01440 0.00917 0.01376 0.01473 Alpha virt. eigenvalues -- 0.01806 0.02177 0.02789 0.03113 0.05097 Alpha virt. eigenvalues -- 0.06381 0.07175 0.09581 0.10443 0.10993 Alpha virt. eigenvalues -- 0.11958 0.12065 0.12914 0.14399 0.15059 Alpha virt. eigenvalues -- 0.17310 0.21043 0.21109 0.22240 0.23743 Alpha virt. eigenvalues -- 0.35729 0.41947 0.42625 0.46235 0.48339 Alpha virt. eigenvalues -- 0.48558 0.50529 0.56398 0.56783 0.60577 Alpha virt. eigenvalues -- 0.62900 0.63509 0.67264 0.71497 0.73089 Alpha virt. eigenvalues -- 0.73425 0.76862 0.79818 0.80801 0.80844 Alpha virt. eigenvalues -- 0.83113 0.83867 0.84715 0.86361 0.91464 Alpha virt. eigenvalues -- 0.94107 0.95134 0.96181 1.01817 1.03604 Alpha virt. eigenvalues -- 1.06337 1.08028 1.09942 1.19496 1.27463 Alpha virt. eigenvalues -- 1.29501 1.30406 1.31257 1.32876 1.38864 Alpha virt. eigenvalues -- 1.44683 1.47719 1.62329 1.66086 1.66925 Alpha virt. eigenvalues -- 1.68457 1.68607 1.72241 1.72470 1.77706 Alpha virt. eigenvalues -- 1.79848 1.81455 1.82683 1.83548 1.84413 Alpha virt. eigenvalues -- 1.86867 1.87253 1.88245 1.90149 1.93512 Alpha virt. eigenvalues -- 1.94441 1.94720 1.96248 1.99770 1.99938 Alpha virt. eigenvalues -- 2.17162 2.18873 2.19125 2.21487 2.23963 Alpha virt. eigenvalues -- 2.29502 2.37890 2.38609 2.42427 2.47011 Alpha virt. eigenvalues -- 2.47154 2.49922 2.51972 2.53096 2.53874 Alpha virt. eigenvalues -- 2.56364 2.57792 2.64554 2.67903 2.70503 Alpha virt. eigenvalues -- 2.71286 2.74969 2.76497 2.77553 2.80935 Alpha virt. eigenvalues -- 2.85207 3.09293 3.10546 3.11058 3.12210 Alpha virt. eigenvalues -- 3.22318 3.23239 3.24662 3.27124 3.27148 Alpha virt. eigenvalues -- 3.32525 3.32628 3.37357 4.03017 4.17217 Alpha virt. eigenvalues -- 4.39851 4.40661 4.42248 4.44747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.325007 0.408096 0.394797 0.406636 -0.107510 -0.017129 2 H 0.408096 0.479341 -0.021792 -0.020103 -0.016524 0.001437 3 H 0.394797 -0.021792 0.478448 -0.019905 -0.015681 -0.000255 4 H 0.406636 -0.020103 -0.019905 0.440905 0.013430 0.000109 5 C -0.107510 -0.016524 -0.015681 0.013430 5.214842 0.403173 6 H -0.017129 0.001437 -0.000255 0.000109 0.403173 0.464377 7 H 0.016290 0.000096 0.000078 -0.000151 0.401390 -0.020860 8 H -0.018148 -0.000294 0.001164 0.000094 0.401397 -0.020859 9 C -0.162157 -0.020825 0.019137 -0.015236 -0.107412 -0.017134 10 H -0.015236 -0.000338 0.000087 0.001012 0.013432 0.000109 11 H 0.019136 0.000124 -0.000171 0.000087 -0.015684 -0.000254 12 H -0.020833 0.001310 0.000124 -0.000337 -0.016510 0.001438 13 C -0.130101 0.018469 -0.020708 -0.013696 -0.104936 0.017489 14 H -0.036907 0.000092 0.001415 0.000007 -0.003818 0.000034 15 H 0.018920 -0.000121 0.000051 -0.000002 -0.003870 0.000033 16 O -0.016472 0.000775 -0.001119 -0.001305 0.011198 -0.000107 17 H 0.001577 0.000000 -0.000055 -0.000030 0.000243 0.000004 18 N 0.179753 -0.034269 -0.018767 -0.026470 0.161897 -0.026533 7 8 9 10 11 12 1 C 0.016290 -0.018148 -0.162157 -0.015236 0.019136 -0.020833 2 H 0.000096 -0.000294 -0.020825 -0.000338 0.000124 0.001310 3 H 0.000078 0.001164 0.019137 0.000087 -0.000171 0.000124 4 H -0.000151 0.000094 -0.015236 0.001012 0.000087 -0.000337 5 C 0.401390 0.401397 -0.107412 0.013432 -0.015684 -0.016510 6 H -0.020860 -0.020859 -0.017134 0.000109 -0.000254 0.001438 7 H 0.475933 -0.022088 -0.018138 0.000095 0.001164 -0.000295 8 H -0.022088 0.475952 0.016291 -0.000151 0.000077 0.000096 9 C -0.018138 0.016291 5.324994 0.406590 0.394822 0.408111 10 H 0.000095 -0.000151 0.406590 0.440897 -0.019903 -0.020101 11 H 0.001164 0.000077 0.394822 -0.019903 0.478423 -0.021791 12 H -0.000295 0.000096 0.408111 -0.020101 -0.021791 0.479348 13 C -0.014441 -0.014438 -0.130325 -0.013654 -0.020736 0.018447 14 H -0.000443 0.002276 0.018916 -0.000002 0.000051 -0.000121 15 H 0.002275 -0.000442 -0.036922 0.000007 0.001418 0.000092 16 O -0.000333 -0.000333 -0.016427 -0.001289 -0.001123 0.000769 17 H -0.000010 -0.000010 0.001562 -0.000029 -0.000055 0.000000 18 N -0.027892 -0.027901 0.179959 -0.026479 -0.018765 -0.034269 13 14 15 16 17 18 1 C -0.130101 -0.036907 0.018920 -0.016472 0.001577 0.179753 2 H 0.018469 0.000092 -0.000121 0.000775 0.000000 -0.034269 3 H -0.020708 0.001415 0.000051 -0.001119 -0.000055 -0.018767 4 H -0.013696 0.000007 -0.000002 -0.001305 -0.000030 -0.026470 5 C -0.104936 -0.003818 -0.003870 0.011198 0.000243 0.161897 6 H 0.017489 0.000034 0.000033 -0.000107 0.000004 -0.026533 7 H -0.014441 -0.000443 0.002275 -0.000333 -0.000010 -0.027892 8 H -0.014438 0.002276 -0.000442 -0.000333 -0.000010 -0.027901 9 C -0.130325 0.018916 -0.036922 -0.016427 0.001562 0.179959 10 H -0.013654 -0.000002 0.000007 -0.001289 -0.000029 -0.026479 11 H -0.020736 0.000051 0.001418 -0.001123 -0.000055 -0.018765 12 H 0.018447 -0.000121 0.000092 0.000769 0.000000 -0.034269 13 C 5.092745 0.410017 0.410194 0.258687 -0.010871 0.109490 14 H 0.410017 0.548358 -0.044092 -0.046214 -0.003347 -0.028974 15 H 0.410194 -0.044092 0.548336 -0.046200 -0.003318 -0.029144 16 O 0.258687 -0.046214 -0.046200 8.262070 0.249526 -0.127712 17 H -0.010871 -0.003347 -0.003318 0.249526 0.338284 0.016523 18 N 0.109490 -0.028974 -0.029144 -0.127712 0.016523 7.363353 Mulliken atomic charges: 1 1 C -0.245720 2 H 0.204526 3 H 0.203153 4 H 0.234954 5 C -0.229056 6 H 0.214929 7 H 0.207329 8 H 0.207314 9 C -0.245808 10 H 0.234953 11 H 0.203180 12 H 0.204524 13 C 0.138369 14 H 0.182752 15 H 0.182785 16 O -0.524392 17 H 0.410005 18 N -0.583798 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.396912 5 C 0.400517 9 C 0.396849 13 C 0.503906 16 O -0.114387 18 N -0.583798 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.181169 2 H 0.049825 3 H 0.044704 4 H 0.075803 5 C 0.190963 6 H 0.057365 7 H 0.049000 8 H 0.048986 9 C 0.181206 10 H 0.075792 11 H 0.044722 12 H 0.049821 13 C 0.661275 14 H -0.014670 15 H -0.014701 16 O -0.635202 17 H 0.347079 18 N -0.393138 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.351501 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.346315 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.351541 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.631904 14 H 0.000000 15 H 0.000000 16 O -0.288123 17 H 0.000000 18 N -0.393138 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 603.6809 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9931 Y= 1.4367 Z= 0.0012 Tot= 1.7465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1003 YY= -30.6615 ZZ= -31.6585 XY= -3.4181 XZ= -0.0057 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0398 YY= -1.5214 ZZ= -2.5184 XY= -3.4181 XZ= -0.0057 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.0798 YYY= 0.3399 ZZZ= 0.0033 XYY= -0.5469 XXY= 10.1349 XXZ= 0.0171 XZZ= 1.1158 YZZ= -1.1826 YYZ= -0.0022 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.5977 YYYY= -190.3945 ZZZZ= -180.3857 XXXY= -23.1619 XXXZ= -0.0537 YYYX= -0.6704 YYYZ= 0.0258 ZZZX= -0.0033 ZZZY= -0.0117 XXYY= -79.3550 XXZZ= -93.7801 YYZZ= -56.9959 XXYZ= -0.0072 YYXZ= -0.0046 ZZXY= -1.1655 N-N= 2.857169736332D+02 E-N=-1.233446234602D+03 KE= 2.866207900945D+02 Exact polarizability: 57.895 0.182 53.918 -0.003 0.000 53.260 Approx polarizability: 75.494 0.474 73.664 -0.005 -0.001 71.709 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 --- -32.7062 -22.5582 -10.5568 -0.0001 0.0005 0.0008 Low frequencies --- 3.1601 118.7628 207.5952 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -31.7850 118.7104 207.5520 Red. masses -- 1.2741 1.4511 1.3064 Frc consts -- 0.0008 0.0120 0.0332 IR Inten -- 155.2626 3.4154 0.0382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.06 0.00 -0.03 -0.06 -0.01 -0.03 2 1 -0.01 0.02 0.01 0.05 0.18 0.13 -0.20 -0.22 -0.14 3 1 -0.08 -0.01 -0.02 -0.34 -0.01 -0.03 0.19 -0.01 -0.03 4 1 -0.01 -0.03 -0.05 0.06 -0.16 -0.18 -0.21 0.19 0.06 5 6 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.03 6 1 0.00 0.00 0.01 0.00 0.00 -0.16 0.00 0.00 0.42 7 1 0.01 0.01 0.02 -0.08 0.16 0.15 0.22 -0.23 -0.13 8 1 -0.01 -0.01 0.02 0.08 -0.16 0.15 -0.22 0.23 -0.13 9 6 0.02 0.00 -0.02 0.06 0.00 -0.03 0.06 0.01 -0.03 10 1 0.01 0.03 -0.05 -0.06 0.16 -0.18 0.21 -0.19 0.06 11 1 0.08 0.01 -0.02 0.34 0.01 -0.03 -0.19 0.01 -0.03 12 1 0.01 -0.02 0.01 -0.05 -0.17 0.13 0.20 0.22 -0.14 13 6 0.00 0.00 -0.02 0.00 0.00 -0.10 0.00 0.00 -0.06 14 1 0.06 0.05 -0.05 0.05 0.16 -0.22 0.04 0.10 -0.13 15 1 -0.06 -0.05 -0.05 -0.05 -0.16 -0.22 -0.04 -0.10 -0.13 16 8 0.00 0.00 0.13 0.00 0.00 0.12 0.00 0.00 0.09 17 1 0.00 0.00 -0.97 0.00 0.00 0.47 0.00 0.00 0.24 18 7 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.02 4 5 6 A A A Frequencies -- 264.9443 265.3309 287.5001 Red. masses -- 1.1132 1.0381 2.6013 Frc consts -- 0.0460 0.0431 0.1267 IR Inten -- 1.1440 0.4044 3.5240 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.02 -0.01 -0.01 0.12 -0.11 -0.04 2 1 -0.20 -0.26 -0.16 0.15 0.19 0.11 0.05 -0.22 -0.24 3 1 0.37 0.06 0.00 -0.25 -0.03 0.00 0.37 -0.16 0.00 4 1 -0.22 0.31 0.20 0.16 -0.20 -0.14 0.04 -0.01 0.08 5 6 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.13 0.11 0.00 6 1 0.01 -0.03 0.02 0.00 0.00 0.42 -0.03 0.26 0.00 7 1 0.05 -0.02 -0.01 0.23 -0.31 -0.24 -0.23 0.10 0.00 8 1 0.03 0.01 -0.01 -0.23 0.31 -0.24 -0.23 0.10 0.00 9 6 -0.01 0.03 -0.01 -0.02 0.01 -0.01 0.12 -0.11 0.04 10 1 -0.23 0.32 -0.21 -0.14 0.17 -0.12 0.04 -0.01 -0.09 11 1 0.40 0.06 0.00 0.22 0.02 0.00 0.37 -0.16 0.00 12 1 -0.22 -0.27 0.17 -0.13 -0.17 0.10 0.04 -0.22 0.24 13 6 -0.02 -0.01 0.00 0.00 0.00 0.04 0.01 -0.02 0.00 14 1 -0.04 -0.01 0.00 0.00 -0.05 0.08 0.09 -0.02 0.00 15 1 -0.04 -0.01 0.00 0.00 0.05 0.08 0.09 -0.02 0.00 16 8 0.02 -0.06 0.00 0.00 0.00 0.00 -0.13 0.16 0.00 17 1 0.00 -0.10 0.00 0.00 0.00 0.03 -0.04 0.31 0.00 18 7 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 7 8 9 A A A Frequencies -- 362.9471 387.9668 441.6726 Red. masses -- 2.2304 2.8800 2.5180 Frc consts -- 0.1731 0.2554 0.2894 IR Inten -- 0.2450 4.6394 0.5180 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 0.00 0.12 0.10 0.10 -0.04 0.04 0.16 2 1 0.23 0.08 -0.13 0.18 0.20 0.12 -0.06 0.01 0.34 3 1 0.23 -0.02 0.01 0.14 0.25 -0.01 -0.07 0.25 0.01 4 1 0.24 -0.09 0.11 0.19 0.01 0.29 -0.08 0.08 0.26 5 6 0.00 0.00 0.16 0.06 -0.17 0.00 -0.14 0.04 0.00 6 1 0.00 0.00 0.29 -0.04 -0.32 0.00 0.00 0.25 0.00 7 1 0.14 0.04 0.19 0.17 -0.16 0.00 -0.28 0.04 0.01 8 1 -0.14 -0.04 0.19 0.17 -0.16 0.00 -0.28 0.04 -0.01 9 6 -0.17 0.01 0.00 0.12 0.10 -0.10 -0.04 0.04 -0.16 10 1 -0.24 0.09 0.11 0.19 0.01 -0.29 -0.08 0.08 -0.26 11 1 -0.23 0.02 0.01 0.14 0.25 0.01 -0.07 0.25 -0.01 12 1 -0.23 -0.08 -0.13 0.18 0.19 -0.12 -0.06 0.01 -0.34 13 6 0.00 0.00 -0.16 -0.10 -0.06 0.00 0.14 -0.08 0.00 14 1 -0.05 0.20 -0.30 -0.07 -0.06 0.00 0.19 -0.07 -0.01 15 1 0.05 -0.20 -0.30 -0.07 -0.06 0.00 0.19 -0.07 0.01 16 8 0.00 0.00 -0.02 -0.19 0.03 0.00 0.07 0.03 0.00 17 1 0.00 0.00 -0.07 -0.13 0.15 0.00 0.12 0.11 0.00 18 7 0.00 0.00 0.01 -0.03 -0.04 0.00 0.03 -0.14 0.00 10 11 12 A A A Frequencies -- 450.0581 552.2698 736.9914 Red. masses -- 2.2853 3.4227 3.6980 Frc consts -- 0.2727 0.6151 1.1834 IR Inten -- 0.0001 15.2560 11.4015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 -0.09 0.06 0.01 -0.01 0.01 -0.15 0.22 2 1 0.00 0.15 0.02 0.15 0.15 -0.24 0.03 -0.13 0.17 3 1 0.01 0.28 -0.18 0.21 0.00 0.00 0.02 -0.14 0.22 4 1 0.00 0.15 0.03 0.16 -0.13 0.19 0.01 -0.16 0.20 5 6 0.00 0.00 0.14 -0.22 -0.18 0.00 0.12 0.10 0.00 6 1 0.00 0.00 0.22 -0.26 -0.23 0.00 0.15 0.14 0.00 7 1 0.17 0.17 0.25 -0.14 -0.16 0.01 0.10 0.11 0.00 8 1 -0.17 -0.17 0.25 -0.14 -0.16 -0.01 0.10 0.11 0.00 9 6 0.00 -0.16 -0.08 0.06 0.01 0.01 0.01 -0.15 -0.22 10 1 0.00 -0.15 0.04 0.16 -0.13 -0.19 0.01 -0.16 -0.20 11 1 -0.01 -0.28 -0.18 0.21 0.00 0.00 0.02 -0.14 -0.22 12 1 0.00 -0.15 0.02 0.15 0.15 0.24 0.03 -0.13 -0.17 13 6 0.00 0.00 0.10 -0.01 0.17 0.00 -0.17 0.21 0.00 14 1 0.10 -0.24 0.26 0.00 0.18 0.00 -0.20 0.20 0.01 15 1 -0.10 0.24 0.26 0.00 0.18 0.00 -0.20 0.20 -0.02 16 8 0.00 0.00 0.02 0.21 0.01 0.00 0.03 0.01 0.00 17 1 0.00 0.00 0.07 0.05 -0.28 0.00 -0.17 -0.35 0.00 18 7 0.00 0.00 -0.15 -0.19 0.01 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 885.7611 922.3941 971.7086 Red. masses -- 2.5807 2.8279 2.5002 Frc consts -- 1.1930 1.4176 1.3909 IR Inten -- 67.2262 19.7723 6.7167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.08 0.00 -0.14 0.15 -0.05 0.01 -0.10 2 1 0.06 0.14 -0.26 0.04 -0.09 0.21 0.06 0.18 -0.08 3 1 0.10 -0.13 0.15 0.01 0.11 -0.04 0.10 0.24 -0.27 4 1 0.07 -0.18 0.17 -0.02 -0.11 0.24 0.07 -0.16 0.34 5 6 0.06 0.11 0.00 0.00 0.00 -0.06 0.18 0.10 0.00 6 1 -0.18 -0.25 0.00 0.00 0.00 0.11 0.29 0.26 0.00 7 1 0.27 0.09 -0.03 0.25 0.23 0.09 -0.05 0.08 0.00 8 1 0.27 0.09 0.03 -0.25 -0.22 0.09 -0.05 0.08 0.00 9 6 -0.04 -0.03 -0.08 0.00 0.14 0.15 -0.05 0.01 0.10 10 1 0.07 -0.18 -0.17 0.02 0.11 0.24 0.07 -0.16 -0.34 11 1 0.10 -0.13 -0.15 -0.01 -0.11 -0.04 0.10 0.24 0.26 12 1 0.06 0.14 0.26 -0.04 0.09 0.21 0.06 0.18 0.08 13 6 0.16 -0.14 0.00 0.00 0.00 -0.09 -0.04 0.02 0.00 14 1 0.09 -0.09 -0.03 0.22 -0.31 0.11 0.05 0.00 0.01 15 1 0.09 -0.09 0.03 -0.23 0.31 0.11 0.05 0.00 -0.01 16 8 0.00 -0.02 0.00 0.00 0.00 0.01 0.03 0.02 0.00 17 1 0.20 0.34 0.00 0.00 0.00 0.04 -0.08 -0.19 0.00 18 7 -0.21 0.12 0.00 0.00 0.00 -0.24 -0.13 -0.20 0.00 16 17 18 A A A Frequencies -- 1066.7847 1078.9883 1113.1115 Red. masses -- 1.2631 1.1945 1.6583 Frc consts -- 0.8469 0.8194 1.2106 IR Inten -- 1.9428 0.1273 52.1623 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.01 -0.03 -0.06 -0.04 0.04 -0.02 -0.02 2 1 -0.04 -0.19 0.33 0.08 0.10 0.13 -0.04 -0.15 0.23 3 1 -0.14 0.14 -0.14 0.07 0.29 -0.29 -0.10 0.09 -0.11 4 1 -0.10 0.18 -0.07 0.00 -0.10 0.35 -0.06 0.11 -0.04 5 6 0.00 0.00 -0.04 0.00 0.00 0.07 -0.04 0.10 0.00 6 1 0.00 0.00 0.11 0.00 0.00 -0.17 -0.40 -0.43 0.00 7 1 0.15 0.15 0.05 -0.24 -0.25 -0.09 0.36 0.02 -0.07 8 1 -0.15 -0.15 0.05 0.24 0.25 -0.09 0.36 0.02 0.07 9 6 -0.05 0.03 -0.01 0.03 0.06 -0.04 0.04 -0.02 0.02 10 1 0.10 -0.18 -0.07 0.00 0.10 0.35 -0.06 0.11 0.04 11 1 0.14 -0.14 -0.14 -0.07 -0.29 -0.29 -0.10 0.10 0.11 12 1 0.04 0.19 0.33 -0.08 -0.10 0.13 -0.04 -0.15 -0.23 13 6 0.00 0.00 0.11 0.00 0.00 0.02 -0.10 -0.09 0.00 14 1 -0.14 0.37 -0.14 -0.02 0.06 -0.02 0.02 -0.09 0.00 15 1 0.14 -0.37 -0.14 0.02 -0.06 -0.02 0.02 -0.09 0.00 16 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 0.09 0.00 17 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.09 -0.25 0.00 18 7 0.00 0.00 -0.02 0.00 0.00 0.00 -0.03 -0.04 0.00 19 20 21 A A A Frequencies -- 1161.7730 1167.9229 1203.1830 Red. masses -- 2.6108 1.3823 1.2019 Frc consts -- 2.0762 1.1109 1.0251 IR Inten -- 31.4534 2.0100 56.3517 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 -0.08 0.00 0.01 -0.01 0.05 0.03 2 1 0.02 -0.04 0.16 0.05 0.23 -0.28 -0.04 0.01 -0.19 3 1 -0.05 0.14 -0.16 0.17 -0.03 0.04 0.01 -0.19 0.21 4 1 -0.05 0.07 0.05 0.09 -0.24 0.21 0.05 -0.01 -0.16 5 6 -0.05 0.07 0.00 0.00 0.00 -0.06 0.02 -0.01 0.00 6 1 -0.27 -0.25 0.00 0.00 0.00 0.13 0.06 0.05 0.00 7 1 0.22 0.01 -0.05 0.18 0.19 0.06 -0.05 0.00 0.01 8 1 0.22 0.01 0.05 -0.18 -0.19 0.06 -0.05 0.00 -0.01 9 6 0.02 -0.03 0.03 0.08 0.00 0.01 -0.01 0.05 -0.03 10 1 -0.06 0.08 -0.05 -0.09 0.24 0.21 0.05 -0.02 0.16 11 1 -0.05 0.14 0.16 -0.17 0.03 0.04 0.01 -0.19 -0.21 12 1 0.02 -0.04 -0.16 -0.05 -0.23 -0.28 -0.04 0.01 0.19 13 6 0.20 0.19 0.00 0.00 0.00 0.12 0.03 -0.05 0.00 14 1 0.32 0.18 -0.01 0.05 0.34 -0.12 0.22 -0.07 0.00 15 1 0.32 0.17 0.01 -0.05 -0.34 -0.12 0.22 -0.07 0.00 16 8 -0.15 -0.12 0.00 0.00 0.00 -0.03 -0.02 0.06 0.00 17 1 -0.28 -0.34 0.00 0.00 0.00 -0.01 -0.39 -0.65 0.00 18 7 -0.02 -0.03 0.00 0.00 0.00 -0.03 -0.01 -0.03 0.00 22 23 24 A A A Frequencies -- 1240.8194 1283.5170 1307.2308 Red. masses -- 1.3323 1.9780 2.0194 Frc consts -- 1.2085 1.9199 2.0332 IR Inten -- 1.1938 25.9876 9.4187 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.04 0.08 0.07 0.01 -0.07 0.07 0.01 2 1 -0.03 -0.07 -0.04 -0.14 -0.28 0.02 -0.03 0.12 -0.26 3 1 -0.05 -0.08 0.11 -0.23 -0.19 0.20 0.19 -0.16 0.18 4 1 0.00 0.05 -0.15 0.00 0.19 -0.31 0.15 -0.23 -0.02 5 6 0.00 0.00 0.08 0.06 0.03 0.00 -0.07 0.08 0.00 6 1 0.00 0.00 -0.16 0.05 0.01 0.00 -0.27 -0.23 0.00 7 1 -0.19 -0.22 -0.07 -0.05 0.00 -0.02 0.28 -0.07 -0.11 8 1 0.19 0.22 -0.07 -0.05 0.00 0.02 0.28 -0.07 0.11 9 6 -0.02 -0.01 0.04 0.08 0.07 -0.01 -0.07 0.06 -0.01 10 1 0.00 -0.05 -0.16 0.00 0.19 0.31 0.15 -0.23 0.02 11 1 0.05 0.09 0.11 -0.23 -0.19 -0.20 0.19 -0.16 -0.18 12 1 0.03 0.07 -0.04 -0.14 -0.28 -0.02 -0.03 0.13 0.26 13 6 0.00 0.00 0.07 -0.01 0.06 0.00 -0.05 0.07 0.00 14 1 0.52 0.23 -0.10 -0.01 0.07 0.00 -0.04 0.01 0.04 15 1 -0.52 -0.23 -0.10 -0.01 0.07 0.00 -0.04 0.01 -0.04 16 8 0.00 0.00 -0.04 0.01 -0.05 0.00 0.00 -0.03 0.00 17 1 0.00 0.00 -0.01 0.23 0.36 0.00 0.15 0.26 0.00 18 7 0.00 0.00 -0.10 -0.16 -0.14 0.00 0.15 -0.16 0.00 25 26 27 A A A Frequencies -- 1334.3581 1446.8308 1450.5722 Red. masses -- 1.4761 1.1378 1.1744 Frc consts -- 1.5484 1.4033 1.4559 IR Inten -- 3.4975 5.4172 2.3331 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.06 0.00 0.05 -0.05 0.00 -0.01 0.01 2 1 0.03 0.02 0.16 -0.16 -0.23 0.31 0.02 0.03 -0.06 3 1 0.00 0.04 -0.09 -0.01 -0.30 0.21 0.00 0.06 -0.04 4 1 -0.04 0.04 0.13 0.18 -0.21 0.33 -0.03 0.04 -0.08 5 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.07 -0.06 0.00 6 1 0.00 0.00 0.23 0.00 0.00 -0.01 0.25 0.41 0.00 7 1 0.07 0.18 0.06 -0.02 -0.01 -0.01 0.38 0.20 0.15 8 1 -0.07 -0.18 0.06 0.02 0.01 -0.01 0.38 0.20 -0.15 9 6 0.00 0.01 -0.06 0.00 -0.05 -0.05 0.00 -0.01 -0.01 10 1 0.04 -0.04 0.13 -0.18 0.21 0.33 -0.03 0.04 0.08 11 1 0.00 -0.04 -0.09 0.01 0.30 0.20 0.00 0.06 0.04 12 1 -0.03 -0.02 0.16 0.16 0.23 0.31 0.02 0.04 0.06 13 6 0.00 0.00 -0.04 0.00 0.00 0.00 -0.08 0.01 0.00 14 1 0.59 -0.08 0.00 -0.03 0.01 0.00 0.36 -0.06 0.03 15 1 -0.59 0.08 0.00 0.03 -0.01 0.00 0.36 -0.06 -0.03 16 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 -0.02 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.12 0.00 18 7 0.00 0.00 0.16 0.00 0.00 -0.04 -0.02 0.00 0.00 28 29 30 A A A Frequencies -- 1454.8206 1477.4390 1491.9249 Red. masses -- 1.1864 1.0443 1.0456 Frc consts -- 1.4795 1.3431 1.3713 IR Inten -- 5.1785 0.0016 4.2996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.05 0.02 0.02 0.02 -0.02 0.01 0.01 2 1 -0.08 -0.11 0.29 -0.17 -0.27 -0.31 -0.04 -0.04 0.09 3 1 0.06 -0.21 0.14 -0.32 0.18 -0.11 0.21 0.09 -0.05 4 1 0.10 -0.13 0.26 0.13 -0.14 0.10 0.08 -0.12 -0.21 5 6 0.03 0.00 0.00 0.00 0.00 -0.03 0.03 -0.03 0.00 6 1 -0.07 -0.14 0.00 0.00 0.00 0.34 -0.17 -0.30 0.00 7 1 -0.17 -0.03 -0.01 -0.22 0.06 0.03 -0.13 0.43 0.32 8 1 -0.17 -0.03 0.01 0.22 -0.06 0.03 -0.13 0.43 -0.32 9 6 -0.01 0.02 0.05 -0.02 -0.02 0.02 -0.02 0.01 -0.01 10 1 0.11 -0.14 -0.26 -0.13 0.14 0.10 0.08 -0.12 0.21 11 1 0.06 -0.21 -0.14 0.32 -0.18 -0.11 0.21 0.09 0.05 12 1 -0.08 -0.11 -0.29 0.17 0.27 -0.31 -0.04 -0.04 -0.09 13 6 -0.08 0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.00 14 1 0.41 -0.07 0.04 0.00 0.00 0.00 -0.05 -0.05 0.05 15 1 0.41 -0.07 -0.04 0.00 0.00 0.00 -0.05 -0.05 -0.05 16 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.01 0.05 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 31 32 33 A A A Frequencies -- 1495.3837 1504.8945 1507.8115 Red. masses -- 1.0391 1.0685 1.1911 Frc consts -- 1.3690 1.4257 1.5956 IR Inten -- 0.2688 21.8850 15.3350 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 -0.01 -0.03 0.00 0.00 0.02 -0.05 2 1 0.09 0.11 -0.20 0.24 0.36 0.14 0.01 0.02 0.29 3 1 -0.39 -0.15 0.09 0.23 -0.11 0.07 0.07 -0.28 0.18 4 1 -0.17 0.24 0.35 -0.23 0.28 -0.19 0.00 0.02 0.18 5 6 0.00 0.00 0.02 0.03 0.02 0.00 -0.04 -0.03 0.00 6 1 0.00 0.00 -0.24 -0.04 -0.09 0.00 0.13 0.23 0.00 7 1 0.16 -0.03 -0.02 -0.10 -0.07 -0.06 0.24 0.12 0.09 8 1 -0.16 0.03 -0.02 -0.10 -0.07 0.06 0.23 0.12 -0.09 9 6 -0.03 0.01 -0.02 -0.01 -0.03 0.00 0.00 0.02 0.05 10 1 0.17 -0.24 0.35 -0.23 0.28 0.19 0.00 0.02 -0.18 11 1 0.39 0.15 0.08 0.23 -0.11 -0.07 0.07 -0.28 -0.18 12 1 -0.09 -0.11 -0.20 0.24 0.36 -0.14 0.01 0.02 -0.29 13 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.08 0.01 0.00 14 1 -0.01 0.01 0.00 0.09 -0.12 0.09 -0.33 -0.14 0.11 15 1 0.01 -0.01 0.00 0.09 -0.12 -0.09 -0.33 -0.14 -0.11 16 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 17 1 0.00 0.00 0.00 0.04 0.05 0.00 -0.07 -0.10 0.00 18 7 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.00 34 35 36 A A A Frequencies -- 1514.2234 1531.4559 1542.9479 Red. masses -- 1.0539 1.0604 1.0880 Frc consts -- 1.4238 1.4653 1.5261 IR Inten -- 36.1813 47.9320 21.8155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 0.02 2 1 0.14 0.20 0.08 -0.06 -0.09 0.26 -0.08 -0.12 -0.03 3 1 0.02 -0.17 0.12 0.35 0.08 -0.05 0.02 0.15 -0.09 4 1 -0.15 0.18 0.06 0.13 -0.18 -0.28 0.09 -0.12 -0.11 5 6 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.56 0.12 0.20 0.00 0.04 0.06 0.00 7 1 -0.41 0.06 0.04 0.08 -0.20 -0.15 -0.01 -0.16 -0.12 8 1 0.41 -0.06 0.04 0.08 -0.20 0.15 -0.01 -0.16 0.12 9 6 0.00 0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.02 10 1 0.15 -0.19 0.06 0.13 -0.17 0.28 0.09 -0.12 0.11 11 1 -0.02 0.17 0.11 0.35 0.08 0.05 0.02 0.15 0.09 12 1 -0.14 -0.20 0.08 -0.06 -0.09 -0.26 -0.08 -0.12 0.03 13 6 0.00 0.00 0.01 0.01 -0.03 0.00 0.02 0.07 0.00 14 1 -0.07 0.01 0.00 -0.02 0.19 -0.15 -0.03 -0.48 0.37 15 1 0.07 -0.01 0.00 -0.02 0.19 0.15 -0.03 -0.48 -0.36 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 18 7 0.00 0.00 -0.05 -0.04 0.02 0.00 -0.02 0.03 0.00 37 38 39 A A A Frequencies -- 3041.5382 3085.7981 3090.7891 Red. masses -- 1.0542 1.0310 1.0319 Frc consts -- 5.7461 5.7845 5.8083 IR Inten -- 19.1772 1.2443 1.3788 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.03 2 1 -0.01 0.01 0.00 0.10 -0.06 0.00 0.36 -0.23 -0.02 3 1 0.00 -0.01 -0.02 0.00 0.08 0.11 -0.01 0.27 0.36 4 1 0.01 0.01 0.00 -0.07 -0.05 0.00 -0.27 -0.20 -0.01 5 6 0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.00 0.00 6 1 -0.02 0.02 0.00 -0.43 0.29 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.04 0.02 -0.32 0.47 0.00 0.01 -0.01 8 1 0.00 -0.02 -0.04 0.02 -0.32 -0.47 0.00 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.03 10 1 0.01 0.01 0.00 -0.07 -0.05 0.00 0.27 0.20 -0.01 11 1 0.00 -0.01 0.02 0.00 0.08 -0.11 0.01 -0.27 0.36 12 1 -0.01 0.01 0.00 0.10 -0.06 0.00 -0.36 0.23 -0.02 13 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.02 0.39 0.59 0.00 -0.02 -0.03 0.00 -0.04 -0.06 15 1 0.02 0.39 -0.59 0.00 -0.02 0.03 0.00 0.04 -0.06 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 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 40 41 42 A A A Frequencies -- 3096.0962 3100.5461 3183.0840 Red. masses -- 1.0327 1.1133 1.1089 Frc consts -- 5.8323 6.3057 6.6197 IR Inten -- 1.9698 9.6940 0.1070 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 0.02 0.02 2 1 -0.34 0.21 0.01 -0.05 0.03 0.00 0.20 -0.12 -0.01 3 1 0.01 -0.26 -0.35 0.00 -0.02 -0.03 0.00 -0.14 -0.18 4 1 0.26 0.19 0.01 0.03 0.02 0.00 -0.03 -0.02 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 6 1 -0.12 0.08 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 7 1 0.01 -0.10 0.14 0.00 -0.02 0.02 0.03 -0.36 0.51 8 1 0.01 -0.10 -0.14 0.00 0.02 0.02 -0.03 0.36 0.51 9 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.01 -0.02 0.02 10 1 0.26 0.19 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.00 11 1 0.01 -0.26 0.35 0.00 0.02 -0.03 0.00 0.14 -0.18 12 1 -0.34 0.21 -0.01 0.05 -0.03 0.00 -0.20 0.12 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.00 14 1 0.00 -0.02 -0.03 -0.02 -0.40 -0.57 0.00 0.01 0.01 15 1 0.00 -0.02 0.03 0.02 0.39 -0.57 0.00 -0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 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 -- 3186.2846 3186.6777 3190.8364 Red. masses -- 1.1086 1.1090 1.1079 Frc consts -- 6.6312 6.6353 6.6459 IR Inten -- 1.1248 0.3420 0.7928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.03 0.02 -0.04 -0.03 -0.02 0.03 0.02 2 1 0.37 -0.23 -0.01 -0.31 0.19 0.01 0.27 -0.17 -0.01 3 1 0.00 -0.27 -0.36 0.00 0.22 0.30 0.00 -0.20 -0.26 4 1 -0.04 -0.02 0.00 0.05 0.02 0.00 -0.06 -0.03 0.00 5 6 0.00 0.00 0.04 -0.04 0.05 0.00 -0.05 0.06 0.00 6 1 0.00 0.00 0.01 0.46 -0.31 0.00 0.52 -0.35 0.00 7 1 -0.01 0.19 -0.27 0.00 -0.13 0.21 0.01 -0.15 0.24 8 1 0.01 -0.19 -0.27 0.01 -0.13 -0.21 0.01 -0.16 -0.24 9 6 0.03 -0.04 0.03 0.02 -0.04 0.03 -0.02 0.03 -0.02 10 1 0.04 0.02 0.00 0.05 0.03 0.00 -0.06 -0.03 0.00 11 1 0.00 0.26 -0.36 0.00 0.23 -0.30 0.00 -0.20 0.26 12 1 -0.36 0.22 -0.01 -0.32 0.20 -0.01 0.27 -0.17 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 15 1 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 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 -- 3209.0868 3212.7812 3827.0994 Red. masses -- 1.1084 1.1078 1.0675 Frc consts -- 6.7252 6.7369 9.2121 IR Inten -- 0.0008 1.1948 156.4861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.01 -0.06 -0.03 -0.01 0.00 0.00 0.00 2 1 0.23 -0.15 -0.01 0.24 -0.16 -0.01 0.00 0.00 0.00 3 1 -0.01 0.12 0.16 -0.01 0.11 0.14 0.00 0.00 0.00 4 1 0.50 0.37 0.01 0.49 0.37 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.06 0.03 -0.01 -0.06 -0.03 0.01 0.00 0.00 0.00 10 1 -0.50 -0.37 0.01 0.50 0.37 -0.01 0.00 0.00 0.00 11 1 0.01 -0.12 0.16 -0.01 0.11 -0.14 0.00 0.00 0.00 12 1 -0.23 0.15 -0.01 0.24 -0.16 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.88 -0.47 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 395.41836 661.53781 664.18426 X 0.99995 -0.00976 -0.00005 Y 0.00976 0.99995 0.00042 Z 0.00004 -0.00042 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21904 0.13093 0.13041 Rotational constants (GHZ): 4.56413 2.72810 2.71723 1 imaginary frequencies ignored. Zero-point vibrational energy 440479.5 (Joules/Mol) 105.27712 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 170.80 298.62 381.20 381.75 413.65 (Kelvin) 522.20 558.20 635.47 647.53 794.59 1060.36 1274.41 1327.12 1398.07 1534.86 1552.42 1601.52 1671.53 1680.38 1731.11 1785.26 1846.69 1880.81 1919.84 2081.66 2087.05 2093.16 2125.70 2146.54 2151.52 2165.20 2169.40 2178.63 2203.42 2219.96 4376.09 4439.77 4446.95 4454.59 4460.99 4579.74 4584.35 4584.91 4590.90 4617.15 4622.47 5506.34 Zero-point correction= 0.167770 (Hartree/Particle) Thermal correction to Energy= 0.175093 Thermal correction to Enthalpy= 0.176037 Thermal correction to Gibbs Free Energy= 0.137316 Sum of electronic and zero-point Energies= -289.232749 Sum of electronic and thermal Energies= -289.225426 Sum of electronic and thermal Enthalpies= -289.224482 Sum of electronic and thermal Free Energies= -289.263203 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.872 26.976 81.495 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.655 Vibrational 108.095 21.014 15.434 Vibration 1 0.609 1.934 3.121 Vibration 2 0.641 1.829 2.065 Vibration 3 0.671 1.737 1.629 Vibration 4 0.671 1.737 1.626 Vibration 5 0.685 1.697 1.489 Vibration 6 0.737 1.549 1.109 Vibration 7 0.756 1.496 1.008 Vibration 8 0.801 1.379 0.821 Vibration 9 0.809 1.361 0.796 Vibration 10 0.908 1.135 0.539 Q Log10(Q) Ln(Q) Total Bot 0.690440D-63 -63.160874 -145.433287 Total V=0 0.101789D+15 14.007700 32.253921 Vib (Bot) 0.137672D-75 -75.861154 -174.676763 Vib (Bot) 1 0.172199D+01 0.236031 0.543481 Vib (Bot) 2 0.957881D+00 -0.018688 -0.043032 Vib (Bot) 3 0.731308D+00 -0.135900 -0.312921 Vib (Bot) 4 0.730101D+00 -0.136617 -0.314573 Vib (Bot) 5 0.666063D+00 -0.176485 -0.406372 Vib (Bot) 6 0.504013D+00 -0.297558 -0.685154 Vib (Bot) 7 0.463421D+00 -0.334024 -0.769119 Vib (Bot) 8 0.390880D+00 -0.407957 -0.939356 Vib (Bot) 9 0.381016D+00 -0.419057 -0.964914 Vib (Bot) 10 0.283540D+00 -0.547386 -1.260403 Vib (V=0) 0.202964D+02 1.307420 3.010445 Vib (V=0) 1 0.229311D+01 0.360425 0.829910 Vib (V=0) 2 0.158053D+01 0.198802 0.457758 Vib (V=0) 3 0.138590D+01 0.141730 0.326347 Vib (V=0) 4 0.138490D+01 0.141418 0.325628 Vib (V=0) 5 0.133285D+01 0.124781 0.287320 Vib (V=0) 6 0.120995D+01 0.082767 0.190579 Vib (V=0) 7 0.118173D+01 0.072519 0.166981 Vib (V=0) 8 0.113465D+01 0.054864 0.126329 Vib (V=0) 9 0.112863D+01 0.052551 0.121003 Vib (V=0) 10 0.107480D+01 0.031328 0.072134 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.149209D+06 5.173796 11.913107 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003780 0.000025192 0.000013907 2 1 0.000012978 -0.000010616 0.000005196 3 1 0.000001063 0.000001583 0.000004418 4 1 0.000003927 -0.000007450 -0.000007241 5 6 -0.000008150 -0.000003204 -0.000001205 6 1 0.000007620 -0.000003030 -0.000000284 7 1 -0.000008773 0.000006282 -0.000007404 8 1 -0.000007624 0.000004990 0.000005753 9 6 0.000003297 0.000029963 -0.000010075 10 1 -0.000000453 -0.000009441 0.000009518 11 1 0.000002824 0.000000992 -0.000004655 12 1 0.000011211 -0.000013530 -0.000006411 13 6 -0.000034212 0.000081182 0.000006881 14 1 -0.000010019 -0.000016482 0.000006564 15 1 -0.000009144 -0.000017995 -0.000007050 16 8 0.000010059 -0.000026031 -0.000007756 17 1 -0.000008396 0.000010382 -0.000001058 18 7 0.000030015 -0.000052785 0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081182 RMS 0.000017579 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 --- -0.00008 0.00079 0.00283 0.00290 0.00367 Eigenvalues --- 0.00917 0.01110 0.01564 0.01712 0.01713 Eigenvalues --- 0.04102 0.05336 0.06280 0.06384 0.06633 Eigenvalues --- 0.06768 0.06791 0.07109 0.07772 0.07851 Eigenvalues --- 0.10705 0.10922 0.11027 0.11460 0.11925 Eigenvalues --- 0.12262 0.13585 0.13868 0.19419 0.19693 Eigenvalues --- 0.22052 0.27974 0.40728 0.42302 0.43250 Eigenvalues --- 0.57413 0.62305 0.65434 0.66714 0.77631 Eigenvalues --- 0.80274 0.81586 0.87310 0.90746 0.91117 Eigenvalues --- 0.93045 0.94205 1.11686 Eigenvalue 1 is -7.90D-05 should be greater than 0.000000 Eigenvector: Z17 Z16 X15 X14 Z13 1 0.92849 -0.28197 0.10878 -0.10871 -0.06958 Z6 Y14 Y15 X4 X10 1 0.05589 -0.05477 0.05477 -0.04797 0.04774 Angle between quadratic step and forces= 84.21 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000014 -0.000211 -0.000005 -0.000076 -0.000005 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.79370 0.00000 0.00000 0.00009 -0.00010 0.79360 Y1 -1.64946 0.00003 0.00000 0.00008 0.00009 -1.64937 Z1 2.33822 0.00001 0.00000 0.00021 0.00006 2.33828 X2 2.52983 0.00001 0.00000 0.00026 0.00006 2.52989 Y2 -2.75713 -0.00001 0.00000 0.00024 0.00023 -2.75690 Z2 2.29969 0.00001 0.00000 0.00057 0.00055 2.30024 X3 0.76520 0.00000 0.00000 -0.00030 -0.00061 0.76460 Y3 -0.43477 0.00000 0.00000 0.00016 0.00016 -0.43461 Z3 4.00303 0.00000 0.00000 0.00016 0.00000 4.00303 X4 -0.85443 0.00000 0.00000 0.00033 0.00012 -0.85431 Y4 -2.87875 -0.00001 0.00000 -0.00026 -0.00024 -2.87899 Z4 2.32771 -0.00001 0.00000 -0.00003 -0.00031 2.32740 X5 2.97016 -0.00001 0.00000 0.00001 0.00003 2.97019 Y5 1.75329 0.00000 0.00000 -0.00010 -0.00012 1.75317 Z5 -0.00152 0.00000 0.00000 -0.00006 -0.00004 -0.00156 X6 4.68998 0.00001 0.00000 0.00009 0.00010 4.69008 Y6 0.61986 0.00000 0.00000 -0.00002 -0.00006 0.61980 Z6 0.00046 0.00000 0.00000 0.00005 0.00020 0.00066 X7 2.91045 -0.00001 0.00000 -0.00011 0.00005 2.91051 Y7 2.92828 0.00001 0.00000 -0.00023 -0.00025 2.92803 Z7 -1.69385 -0.00001 0.00000 -0.00017 -0.00016 -1.69401 X8 2.90941 -0.00001 0.00000 -0.00012 -0.00022 2.90920 Y8 2.93259 0.00000 0.00000 0.00007 0.00005 2.93264 Z8 1.68778 0.00001 0.00000 -0.00015 -0.00014 1.68765 X9 0.79477 0.00000 0.00000 0.00000 0.00016 0.79493 Y9 -1.65495 0.00003 0.00000 -0.00010 -0.00009 -1.65504 Z9 -2.33427 -0.00001 0.00000 0.00005 -0.00010 -2.33437 X10 -0.85306 0.00000 0.00000 0.00031 0.00046 -0.85260 Y10 -2.88462 -0.00001 0.00000 -0.00055 -0.00053 -2.88515 Z10 -2.32139 0.00001 0.00000 0.00050 0.00022 -2.32117 X11 0.76644 0.00000 0.00000 -0.00068 -0.00038 0.76606 Y11 -0.44416 0.00000 0.00000 -0.00014 -0.00013 -0.44429 Z11 -4.00192 0.00000 0.00000 0.00003 -0.00013 -4.00205 X12 2.53117 0.00001 0.00000 0.00025 0.00040 2.53157 Y12 -2.76208 -0.00001 0.00000 0.00019 0.00018 -2.76190 Z12 -2.29262 -0.00001 0.00000 -0.00039 -0.00041 -2.29303 X13 -1.66272 -0.00003 0.00000 -0.00006 -0.00004 -1.66277 Y13 1.58730 0.00008 0.00000 0.00018 0.00021 1.58751 Z13 -0.00242 0.00001 0.00000 -0.00012 -0.00046 -0.00287 X14 -1.58959 -0.00001 0.00000 -0.00080 -0.00090 -1.59049 Y14 2.77293 -0.00002 0.00000 -0.00077 -0.00073 2.77219 Z14 1.69534 0.00001 0.00000 0.00053 0.00020 1.69554 X15 -1.58916 -0.00001 0.00000 0.00073 0.00089 -1.58827 Y15 2.76820 -0.00002 0.00000 0.00066 0.00069 2.76889 Z15 -1.70346 -0.00001 0.00000 0.00027 -0.00007 -1.70353 X16 -3.67560 0.00001 0.00000 -0.00009 -0.00009 -3.67569 Y16 -0.10295 -0.00003 0.00000 0.00018 0.00023 -0.10271 Z16 -0.00035 -0.00001 0.00000 -0.00193 -0.00242 -0.00277 X17 -5.27882 -0.00001 0.00000 -0.00001 0.00000 -5.27882 Y17 0.77733 0.00001 0.00000 0.00037 0.00044 0.77777 Z17 0.00162 0.00000 0.00000 0.00368 0.00307 0.00469 X18 0.72742 0.00003 0.00000 0.00008 0.00008 0.72750 Y18 -0.00445 -0.00005 0.00000 -0.00015 -0.00014 -0.00459 Z18 0.00005 0.00000 0.00000 0.00009 -0.00007 -0.00002 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003070 0.001800 NO RMS Displacement 0.000620 0.001200 YES Predicted change in Energy=-3.056352D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-277|Freq|RB3LYP|6-31+G(d,p)|C4H12N1O1(1+)|LL4010|21-Nov- 2012|0||# freq b3lyp/6-31+g(d,p) geom=connectivity||[N(CH3)3(CH2OH)]+_ FREQ||1,1|C,0.420008,-0.872856,1.237334|H,1.338728,-1.459011,1.216943| H,0.404927,-0.230071,2.118313|H,-0.452146,-1.523367,1.231769|C,1.57174 1,0.9278,-0.000803|H,2.48183,0.328014,0.000242|H,1.540145,1.54958,-0.8 96345|H,1.539596,1.551859,0.893136|C,0.420574,-0.87576,-1.235241|H,-0. 451419,-1.526473,-1.228427|H,0.405581,-0.235041,-2.117725|H,1.339438,- 1.46163,-1.213203|C,-0.879875,0.839962,-0.00128|H,-0.841176,1.46737,0. 897136|H,-0.840945,1.464869,-0.901434|O,-1.945045,-0.054478,-0.000186| H,-2.793429,0.411346,0.000855|N,0.384935,-0.002357,0.000024||Version=E 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THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 17 minutes 3.0 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 21 19:45:25 2012.