Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73500/Gau-21933.inp -scrdir=/home/scan-user-1/run/73500/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 21934. 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. 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 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: EM64L-G09RevC.01 23-Sep-2011 28-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3930367.cx1b/rwf ----------------------------------------- # freq b3lyp/6-31g(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=101,11=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]+ Frequency Analysis ----------------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.58585 -0.88683 -1.2374 H 0.3635 -1.42166 -1.23479 H -1.41611 -1.5923 -1.21471 H -0.65912 -0.25041 -2.11983 C 0.46847 1.00205 0.00008 H 0.35416 1.62878 -0.88874 H 0.35416 1.62866 0.88897 C -1.97481 0.73912 -0.00007 H -2.7916 0.01773 -0.00014 H -2.02699 1.35993 0.89485 H -2.02686 1.35996 -0.89498 C -0.58601 -0.88685 1.23741 H -0.65936 -0.25042 2.11984 H -1.41628 -1.5923 1.21462 H 0.36334 -1.42169 1.23491 N -0.66692 -0.01853 0.00001 C 1.77686 0.35445 0.00003 N 2.80538 -0.18117 -0.00004 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 -0.585851 -0.886834 -1.237396 2 1 0 0.363504 -1.421655 -1.234789 3 1 0 -1.416110 -1.592302 -1.214706 4 1 0 -0.659119 -0.250405 -2.119830 5 6 0 0.468473 1.002047 0.000075 6 1 0 0.354155 1.628776 -0.888738 7 1 0 0.354160 1.628657 0.888972 8 6 0 -1.974811 0.739122 -0.000073 9 1 0 -2.791595 0.017727 -0.000142 10 1 0 -2.026987 1.359928 0.894851 11 1 0 -2.026861 1.359958 -0.894983 12 6 0 -0.586008 -0.886847 1.237409 13 1 0 -0.659363 -0.250423 2.119840 14 1 0 -1.416280 -1.592297 1.214619 15 1 0 0.363336 -1.421688 1.234906 16 7 0 -0.666922 -0.018533 0.000005 17 6 0 1.776858 0.354451 0.000025 18 7 0 2.805378 -0.181169 -0.000039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089640 0.000000 3 H 1.089738 1.787890 0.000000 4 H 1.090459 1.789101 1.786889 0.000000 5 C 2.492149 2.722175 3.428993 2.708154 0.000000 6 H 2.708038 3.070011 3.689910 2.464474 1.093548 7 H 3.425311 3.716834 4.234843 3.689241 1.093547 8 C 2.470609 3.414850 2.687567 2.683948 2.457390 9 H 2.685951 3.681144 2.441171 3.018679 3.405426 10 H 3.416327 4.241110 3.679547 3.681377 2.675074 11 H 2.691065 3.683298 3.031679 2.442179 2.675055 12 C 2.474805 2.701732 2.683208 3.417815 2.492157 13 H 3.417815 3.697510 3.673214 4.239670 2.708154 14 H 2.683220 3.032548 2.429325 3.673216 3.428999 15 H 2.701722 2.469695 3.032513 3.697509 2.722196 16 N 1.513830 2.134302 2.124513 2.132493 1.526665 17 C 2.941835 2.583967 3.931980 3.285365 1.459881 18 N 3.678240 3.004357 4.613857 4.062148 2.619375 6 7 8 9 10 6 H 0.000000 7 H 1.777710 0.000000 8 C 2.646751 2.646843 0.000000 9 H 3.644287 3.644365 1.089746 0.000000 10 H 2.987190 2.396270 1.090418 1.785257 0.000000 11 H 2.396151 2.987299 1.090418 1.785257 1.789834 12 C 3.425313 2.707967 2.470609 2.685964 2.691053 13 H 3.689194 2.464388 2.683959 3.018715 2.442176 14 H 4.234839 3.689858 2.687554 2.441170 3.031641 15 H 3.716891 3.069912 3.414851 3.681148 3.683296 16 N 2.132156 2.132160 1.511494 2.124982 2.133232 17 C 2.106629 2.106632 3.771338 4.580846 4.034964 18 N 3.173985 3.174001 4.867971 5.600506 5.150491 11 12 13 14 15 11 H 0.000000 12 C 3.416326 0.000000 13 H 3.681377 1.090459 0.000000 14 H 3.679543 1.089739 1.786890 0.000000 15 H 4.241111 1.089640 1.789101 1.787890 0.000000 16 N 2.133231 1.513831 2.132494 2.124514 2.134305 17 C 4.034893 2.941951 3.285523 3.932073 2.584114 18 N 5.150391 3.678418 4.062402 4.614008 3.004587 16 17 18 16 N 0.000000 17 C 2.472080 0.000000 18 N 3.476107 1.159630 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585851 -0.886834 -1.237396 2 1 0 0.363504 -1.421655 -1.234789 3 1 0 -1.416110 -1.592302 -1.214706 4 1 0 -0.659119 -0.250405 -2.119830 5 6 0 0.468473 1.002047 0.000075 6 1 0 0.354155 1.628776 -0.888738 7 1 0 0.354160 1.628657 0.888972 8 6 0 -1.974811 0.739122 -0.000073 9 1 0 -2.791595 0.017727 -0.000142 10 1 0 -2.026987 1.359928 0.894851 11 1 0 -2.026861 1.359958 -0.894983 12 6 0 -0.586008 -0.886847 1.237409 13 1 0 -0.659363 -0.250423 2.119840 14 1 0 -1.416280 -1.592297 1.214619 15 1 0 0.363336 -1.421688 1.234906 16 7 0 -0.666922 -0.018533 0.000005 17 6 0 1.776858 0.354451 0.000025 18 7 0 2.805378 -0.181169 -0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765857 1.7565086 1.7397351 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 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. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9063845415 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state 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. Keep R1 ints in memory in canonical form, NReq=85286740. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393770605 A.U. after 14 cycles Convg = 0.2955D-08 -V/T = 2.0099 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 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. Keep R1 ints in memory in canonical form, NReq=83778874. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.30D-15 1.75D-09 XBig12= 5.27D+01 3.82D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.30D-15 1.75D-09 XBig12= 2.25D+01 1.70D+00. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 3.05D-01 7.33D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 4.91D-04 2.85D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 6.09D-07 1.46D-04. 22 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 6.00D-10 5.10D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 5.15D-13 1.72D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 1.75D-09 XBig12= 3.40D-16 2.99D-09. Inverted reduced A of dimension 296 with in-core refinement. Isotropic polarizability for W= 0.000000 59.11 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66835 -14.51517 -10.47142 -10.42987 -10.42455 Alpha occ. eigenvalues -- -10.42454 -10.40310 -1.21468 -1.07877 -0.97240 Alpha occ. eigenvalues -- -0.94004 -0.93739 -0.83532 -0.74399 -0.72368 Alpha occ. eigenvalues -- -0.71780 -0.66920 -0.65228 -0.61721 -0.60853 Alpha occ. eigenvalues -- -0.60032 -0.59332 -0.59177 -0.59113 -0.52556 Alpha occ. eigenvalues -- -0.50893 -0.50049 Alpha virt. eigenvalues -- -0.18186 -0.14118 -0.12385 -0.08296 -0.07805 Alpha virt. eigenvalues -- -0.07100 -0.06115 -0.04152 -0.03684 -0.03556 Alpha virt. eigenvalues -- -0.02105 -0.02011 -0.01682 0.00427 0.01266 Alpha virt. eigenvalues -- 0.02375 0.03356 0.03899 0.17198 0.27892 Alpha virt. eigenvalues -- 0.27964 0.28841 0.29384 0.34993 0.36061 Alpha virt. eigenvalues -- 0.39380 0.41905 0.44264 0.47134 0.49019 Alpha virt. eigenvalues -- 0.51996 0.52650 0.54760 0.57838 0.58820 Alpha virt. eigenvalues -- 0.60933 0.61924 0.63662 0.64214 0.66887 Alpha virt. eigenvalues -- 0.68191 0.68249 0.69542 0.71482 0.72658 Alpha virt. eigenvalues -- 0.73275 0.74519 0.77620 0.77833 0.80153 Alpha virt. eigenvalues -- 0.81862 0.82386 0.99761 1.02748 1.09776 Alpha virt. eigenvalues -- 1.24659 1.25275 1.26104 1.26315 1.29065 Alpha virt. eigenvalues -- 1.30712 1.34490 1.37105 1.45164 1.52368 Alpha virt. eigenvalues -- 1.55012 1.60000 1.60940 1.61376 1.63376 Alpha virt. eigenvalues -- 1.65747 1.66723 1.68687 1.68977 1.76401 Alpha virt. eigenvalues -- 1.77199 1.81554 1.82011 1.82648 1.83815 Alpha virt. eigenvalues -- 1.86023 1.86800 1.89071 1.89082 1.90521 Alpha virt. eigenvalues -- 1.90855 1.92021 1.94658 1.97165 2.07532 Alpha virt. eigenvalues -- 2.10264 2.11234 2.16842 2.20407 2.21354 Alpha virt. eigenvalues -- 2.31450 2.38766 2.40793 2.43293 2.43650 Alpha virt. eigenvalues -- 2.45542 2.46554 2.47910 2.49441 2.53352 Alpha virt. eigenvalues -- 2.61609 2.65559 2.67032 2.67461 2.71169 Alpha virt. eigenvalues -- 2.71220 2.73174 2.76829 2.80021 2.94398 Alpha virt. eigenvalues -- 2.99811 3.03123 3.03357 3.15005 3.19418 Alpha virt. eigenvalues -- 3.20228 3.21966 3.22345 3.23266 3.29890 Alpha virt. eigenvalues -- 3.31091 3.90468 3.97327 4.09725 4.30698 Alpha virt. eigenvalues -- 4.32293 4.33553 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953257 0.387870 0.389958 0.388591 -0.042367 -0.002906 2 H 0.387870 0.469106 -0.020521 -0.021625 -0.006134 -0.000259 3 H 0.389958 -0.020521 0.490833 -0.022789 0.003879 -0.000047 4 H 0.388591 -0.021625 -0.022789 0.497775 -0.001309 0.003113 5 C -0.042367 -0.006134 0.003879 -0.001309 5.056551 0.386207 6 H -0.002906 -0.000259 -0.000047 0.003113 0.386207 0.471588 7 H 0.003574 0.000105 -0.000144 0.000015 0.386203 -0.020917 8 C -0.043516 0.003515 -0.002935 -0.002734 -0.045868 -0.002243 9 H -0.003002 -0.000007 0.002960 -0.000382 0.003615 -0.000018 10 H 0.003739 -0.000174 0.000031 0.000013 -0.003099 -0.000470 11 H -0.002943 0.000025 -0.000403 0.003116 -0.003100 0.003451 12 C -0.044238 -0.002667 -0.003306 0.003664 -0.042365 0.003574 13 H 0.003664 0.000028 0.000031 -0.000188 -0.001311 0.000015 14 H -0.003306 -0.000364 0.003296 0.000031 0.003879 -0.000144 15 H -0.002667 0.002643 -0.000364 0.000028 -0.006133 0.000105 16 N 0.229821 -0.027981 -0.028173 -0.029749 0.221363 -0.030996 17 C -0.005733 0.009715 0.000175 -0.001194 0.258881 -0.029248 18 N -0.001593 0.002238 0.000025 -0.000019 -0.080152 -0.000372 7 8 9 10 11 12 1 C 0.003574 -0.043516 -0.003002 0.003739 -0.002943 -0.044238 2 H 0.000105 0.003515 -0.000007 -0.000174 0.000025 -0.002667 3 H -0.000144 -0.002935 0.002960 0.000031 -0.000403 -0.003306 4 H 0.000015 -0.002734 -0.000382 0.000013 0.003116 0.003664 5 C 0.386203 -0.045868 0.003615 -0.003099 -0.003100 -0.042365 6 H -0.020917 -0.002243 -0.000018 -0.000470 0.003451 0.003574 7 H 0.471588 -0.002243 -0.000018 0.003451 -0.000470 -0.002906 8 C -0.002243 4.926315 0.391932 0.389357 0.389357 -0.043516 9 H -0.000018 0.391932 0.488259 -0.022245 -0.022244 -0.003002 10 H 0.003451 0.389357 -0.022245 0.495990 -0.023100 -0.002943 11 H -0.000470 0.389357 -0.022244 -0.023100 0.495990 0.003739 12 C -0.002906 -0.043516 -0.003002 -0.002943 0.003739 4.953249 13 H 0.003113 -0.002734 -0.000382 0.003116 0.000013 0.388590 14 H -0.000047 -0.002935 0.002960 -0.000403 0.000031 0.389959 15 H -0.000259 0.003515 -0.000007 0.000025 -0.000174 0.387872 16 N -0.030995 0.234967 -0.028051 -0.028730 -0.028730 0.229820 17 C -0.029244 0.004179 -0.000215 0.000126 0.000126 -0.005732 18 N -0.000371 -0.000043 0.000000 0.000001 0.000001 -0.001591 13 14 15 16 17 18 1 C 0.003664 -0.003306 -0.002667 0.229821 -0.005733 -0.001593 2 H 0.000028 -0.000364 0.002643 -0.027981 0.009715 0.002238 3 H 0.000031 0.003296 -0.000364 -0.028173 0.000175 0.000025 4 H -0.000188 0.000031 0.000028 -0.029749 -0.001194 -0.000019 5 C -0.001311 0.003879 -0.006133 0.221363 0.258881 -0.080152 6 H 0.000015 -0.000144 0.000105 -0.030996 -0.029248 -0.000372 7 H 0.003113 -0.000047 -0.000259 -0.030995 -0.029244 -0.000371 8 C -0.002734 -0.002935 0.003515 0.234967 0.004179 -0.000043 9 H -0.000382 0.002960 -0.000007 -0.028051 -0.000215 0.000000 10 H 0.003116 -0.000403 0.000025 -0.028730 0.000126 0.000001 11 H 0.000013 0.000031 -0.000174 -0.028730 0.000126 0.000001 12 C 0.388590 0.389959 0.387872 0.229820 -0.005732 -0.001591 13 H 0.497776 -0.022789 -0.021625 -0.029748 -0.001193 -0.000019 14 H -0.022789 0.490830 -0.020522 -0.028173 0.000175 0.000025 15 H -0.021625 -0.020522 0.469110 -0.027981 0.009712 0.002237 16 N -0.029748 -0.028173 -0.027981 6.853099 -0.037593 -0.001102 17 C -0.001193 0.000175 0.009712 -0.037593 4.680700 0.792179 18 N -0.000019 0.000025 0.002237 -0.001102 0.792179 6.683017 Mulliken atomic charges: 1 1 C -0.208203 2 H 0.204486 3 H 0.187494 4 H 0.183643 5 C -0.088740 6 H 0.219567 7 H 0.219567 8 C -0.194368 9 H 0.189846 10 H 0.185315 11 H 0.185315 12 C -0.208201 13 H 0.183642 14 H 0.187496 15 H 0.204484 16 N -0.411068 17 C 0.354184 18 N -0.394461 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367420 5 C 0.350395 8 C 0.366108 12 C 0.367421 16 N -0.411068 17 C 0.354184 18 N -0.394461 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.163391 2 H 0.072540 3 H 0.059235 4 H 0.053176 5 C 0.364603 6 H 0.057289 7 H 0.057290 8 C 0.196316 9 H 0.057104 10 H 0.054130 11 H 0.054129 12 C 0.163401 13 H 0.053175 14 H 0.059235 15 H 0.072536 16 N -0.361987 17 C -0.058268 18 N -0.117297 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.348343 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.479182 6 H 0.000000 7 H 0.000000 8 C 0.361679 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.348347 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 N -0.361987 17 C -0.058268 18 N -0.117297 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 802.1850 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6735 Y= 1.0122 Z= 0.0001 Tot= 5.7631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9007 YY= -33.6706 ZZ= -34.6179 XY= 1.8558 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5043 YY= 2.7258 ZZ= 1.7785 XY= 1.8558 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.0260 YYY= 1.2397 ZZZ= 0.0005 XYY= -5.5383 XXY= 5.1646 XXZ= 0.0005 XZZ= -5.7485 YZZ= -0.9962 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.1920 YYYY= -189.5922 ZZZZ= -178.0679 XXXY= 9.8065 XXXZ= 0.0045 YYYX= 3.1299 YYYZ= -0.0005 ZZZX= 0.0008 ZZZY= 0.0002 XXYY= -126.8915 XXZZ= -134.7185 YYZZ= -55.9477 XXYZ= -0.0002 YYXZ= 0.0008 ZZXY= 0.0442 N-N= 3.159063845415D+02 E-N=-1.330071518463D+03 KE= 3.033941121431D+02 Exact polarizability: 70.472 -4.179 54.509 -0.001 0.000 52.336 Approx polarizability: 102.545 -12.619 79.857 -0.002 0.001 72.362 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 --- -7.6310 -0.0011 -0.0008 -0.0007 6.4450 17.3818 Low frequencies --- 92.1142 154.6496 213.1335 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 -- 92.1001 154.6457 213.1270 Red. masses -- 3.0601 5.4081 1.0716 Frc consts -- 0.0153 0.0762 0.0287 IR Inten -- 6.1662 8.5265 0.3836 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.01 0.07 -0.19 -0.08 0.01 -0.02 0.01 -0.01 2 1 0.10 -0.10 0.24 -0.26 -0.21 0.01 -0.15 -0.22 0.12 3 1 0.08 0.07 -0.08 -0.28 0.03 0.02 -0.20 0.22 -0.17 4 1 0.37 -0.01 0.05 -0.10 -0.08 0.00 0.28 0.05 -0.01 5 6 0.00 0.00 0.19 0.04 -0.17 0.00 0.00 0.00 -0.02 6 1 -0.04 0.16 0.31 0.07 -0.16 0.00 -0.02 0.01 -0.01 7 1 0.04 -0.16 0.31 0.07 -0.16 0.00 0.02 -0.01 -0.01 8 6 0.00 0.00 -0.12 0.05 0.14 0.00 0.00 0.00 0.03 9 1 0.00 0.00 -0.11 -0.06 0.26 0.00 0.00 0.00 0.41 10 1 -0.07 0.09 -0.19 0.15 0.15 0.00 0.18 0.27 -0.15 11 1 0.07 -0.09 -0.19 0.15 0.15 0.00 -0.18 -0.27 -0.15 12 6 -0.15 0.01 0.07 -0.19 -0.08 -0.01 0.02 -0.01 -0.01 13 1 -0.37 0.01 0.05 -0.10 -0.08 0.00 -0.28 -0.05 -0.01 14 1 -0.08 -0.07 -0.08 -0.28 0.03 -0.01 0.20 -0.22 -0.17 15 1 -0.10 0.10 0.24 -0.26 -0.21 -0.01 0.15 0.22 0.12 16 7 0.00 0.00 0.05 -0.06 -0.06 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 -0.02 0.08 -0.10 0.00 0.00 0.00 -0.03 18 7 0.00 0.00 -0.26 0.30 0.33 0.00 0.00 0.00 0.04 4 5 6 A A A Frequencies -- 285.8743 288.2051 327.4940 Red. masses -- 1.0434 1.0495 2.9510 Frc consts -- 0.0502 0.0514 0.1865 IR Inten -- 0.0894 0.0794 0.7401 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.02 -0.01 0.01 0.00 0.16 -0.08 2 1 0.12 0.20 -0.14 -0.15 -0.31 0.22 -0.03 0.10 -0.09 3 1 0.16 -0.16 0.11 -0.21 0.25 -0.20 -0.04 0.20 -0.24 4 1 -0.25 -0.01 0.00 0.43 0.02 -0.01 0.10 0.29 0.01 5 6 0.00 0.00 0.04 -0.02 0.01 0.00 0.05 -0.06 0.00 6 1 0.01 0.03 0.06 -0.03 0.01 0.00 0.13 -0.04 0.00 7 1 -0.01 -0.03 0.06 -0.03 0.01 0.00 0.13 -0.04 0.00 8 6 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.16 -0.17 0.00 9 1 0.00 0.00 0.42 0.00 0.00 0.00 0.00 -0.35 0.00 10 1 0.18 0.34 -0.25 0.01 0.00 0.00 -0.30 -0.18 0.00 11 1 -0.18 -0.34 -0.25 0.01 -0.01 0.00 -0.30 -0.18 0.00 12 6 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.16 0.08 13 1 0.24 0.01 0.00 0.43 0.02 0.01 0.11 0.29 -0.01 14 1 -0.15 0.16 0.11 -0.21 0.25 0.20 -0.04 0.20 0.24 15 1 -0.12 -0.20 -0.14 -0.15 -0.31 -0.22 -0.03 0.10 0.09 16 7 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 0.04 0.00 17 6 0.00 0.00 0.03 -0.01 0.03 0.00 0.02 -0.18 0.00 18 7 0.00 0.00 -0.01 -0.03 0.00 0.00 0.13 0.01 0.00 7 8 9 A A A Frequencies -- 352.3453 379.0558 416.7957 Red. masses -- 2.8613 2.6972 3.5670 Frc consts -- 0.2093 0.2283 0.3651 IR Inten -- 0.0336 0.0467 0.3466 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.04 0.02 0.05 0.00 -0.02 0.16 0.01 -0.01 2 1 0.28 0.20 0.10 0.05 -0.01 0.05 0.24 0.16 0.13 3 1 0.31 -0.09 -0.10 0.04 0.01 -0.09 0.27 -0.11 -0.15 4 1 0.19 0.06 0.03 0.13 0.01 -0.02 0.22 0.03 0.00 5 6 0.00 0.00 -0.13 0.00 0.00 -0.10 -0.12 -0.11 0.00 6 1 -0.12 -0.09 -0.18 0.22 -0.38 -0.41 -0.03 -0.09 0.00 7 1 0.12 0.09 -0.18 -0.22 0.38 -0.41 -0.03 -0.09 0.00 8 6 0.00 0.00 0.15 0.00 0.00 0.08 0.01 0.16 0.00 9 1 0.00 0.00 0.25 0.00 0.00 0.18 -0.13 0.32 0.00 10 1 0.12 -0.03 0.18 0.10 0.01 0.08 0.15 0.18 0.00 11 1 -0.12 0.03 0.18 -0.10 -0.01 0.08 0.15 0.18 0.00 12 6 -0.19 -0.04 0.02 -0.05 0.00 -0.02 0.16 0.01 0.01 13 1 -0.19 -0.06 0.03 -0.13 -0.01 -0.02 0.22 0.03 0.00 14 1 -0.31 0.09 -0.10 -0.04 -0.01 -0.09 0.27 -0.11 0.15 15 1 -0.28 -0.20 0.10 -0.05 0.01 0.05 0.24 0.16 -0.13 16 7 0.00 0.00 0.03 0.00 0.00 -0.02 -0.08 -0.01 0.00 17 6 0.00 0.00 -0.20 0.00 0.00 0.32 -0.21 -0.24 0.00 18 7 0.00 0.00 0.07 0.00 0.00 -0.16 -0.04 0.11 0.00 10 11 12 A A A Frequencies -- 435.5619 442.7287 570.7888 Red. masses -- 2.6518 2.2801 4.0888 Frc consts -- 0.2964 0.2633 0.7849 IR Inten -- 0.9426 0.0308 1.7448 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.18 -0.03 0.15 0.08 -0.05 0.03 0.07 2 1 0.03 -0.04 0.38 -0.04 0.14 -0.04 -0.14 -0.13 -0.09 3 1 0.05 -0.08 0.30 -0.04 0.16 -0.01 -0.16 0.16 0.31 4 1 0.08 -0.29 0.01 -0.05 0.28 0.18 -0.17 -0.05 0.02 5 6 0.06 0.07 0.00 0.00 0.00 -0.08 0.02 0.11 0.00 6 1 0.13 0.07 -0.01 -0.05 -0.25 -0.26 0.11 0.11 -0.02 7 1 0.13 0.07 0.01 0.05 0.25 -0.26 0.11 0.11 0.02 8 6 -0.17 0.02 0.00 0.00 0.00 -0.14 0.22 -0.15 0.00 9 1 -0.05 -0.11 0.00 0.00 0.00 -0.23 0.32 -0.26 0.00 10 1 -0.25 0.00 0.01 -0.20 0.14 -0.26 0.10 -0.16 0.00 11 1 -0.25 0.00 -0.01 0.20 -0.14 -0.26 0.10 -0.16 0.00 12 6 0.03 -0.05 -0.18 0.03 -0.15 0.08 -0.05 0.03 -0.07 13 1 0.08 -0.29 -0.01 0.05 -0.28 0.18 -0.17 -0.05 -0.02 14 1 0.05 -0.08 -0.30 0.04 -0.16 -0.01 -0.16 0.16 -0.31 15 1 0.03 -0.04 -0.38 0.04 -0.14 -0.04 -0.14 -0.13 0.09 16 7 -0.05 0.15 0.00 0.00 0.00 0.15 0.19 0.09 0.00 17 6 0.03 -0.08 0.00 0.00 0.00 -0.03 -0.24 -0.22 0.00 18 7 0.07 -0.01 0.00 0.00 0.00 0.00 -0.09 0.12 0.00 13 14 15 A A A Frequencies -- 745.7710 895.4142 911.7388 Red. masses -- 4.2099 3.2345 2.6559 Frc consts -- 1.3796 1.5279 1.3008 IR Inten -- 0.2833 28.0363 19.4655 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.16 -0.23 -0.05 0.02 0.05 -0.01 0.13 0.14 2 1 0.00 -0.19 -0.23 0.05 0.20 0.21 -0.02 0.11 0.21 3 1 -0.03 -0.11 -0.13 0.08 -0.16 -0.27 0.03 0.07 0.16 4 1 -0.02 -0.18 -0.24 0.09 0.10 0.10 0.02 -0.07 -0.01 5 6 0.14 0.27 0.00 0.06 0.25 0.00 0.00 0.00 -0.14 6 1 0.22 0.25 -0.03 0.00 0.19 -0.04 0.09 0.46 0.17 7 1 0.22 0.25 0.03 0.00 0.19 0.04 -0.09 -0.46 0.17 8 6 -0.13 0.08 0.00 0.14 -0.13 0.00 0.00 0.00 -0.05 9 1 -0.13 0.08 0.00 -0.17 0.22 0.00 0.00 0.00 0.08 10 1 -0.13 0.09 0.00 0.33 -0.07 -0.03 0.23 -0.15 0.07 11 1 -0.13 0.09 0.00 0.33 -0.07 0.03 -0.23 0.15 0.07 12 6 0.01 -0.16 0.23 -0.05 0.02 -0.05 0.01 -0.13 0.14 13 1 -0.02 -0.18 0.24 0.09 0.10 -0.10 -0.02 0.07 -0.01 14 1 -0.03 -0.11 0.13 0.08 -0.16 0.27 -0.03 -0.07 0.16 15 1 0.00 -0.19 0.23 0.05 0.20 -0.21 0.02 -0.11 0.21 16 7 0.02 0.04 0.00 -0.23 -0.11 0.00 0.00 0.00 -0.21 17 6 -0.06 -0.10 0.00 0.02 -0.07 0.00 0.00 0.00 0.07 18 7 0.00 0.03 0.00 0.07 -0.02 0.00 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 963.2139 990.2886 1008.6182 Red. masses -- 2.8919 2.9534 1.5825 Frc consts -- 1.5808 1.7064 0.9485 IR Inten -- 14.4270 20.2914 2.1749 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.12 -0.04 0.00 -0.02 0.02 0.06 0.02 2 1 -0.03 -0.10 -0.28 0.05 0.15 0.21 -0.06 -0.09 0.05 3 1 -0.06 0.11 -0.02 0.09 -0.16 -0.16 -0.03 0.12 0.28 4 1 -0.09 0.26 0.30 0.10 -0.05 -0.07 -0.06 -0.18 -0.15 5 6 0.17 0.04 0.00 0.28 -0.16 0.00 0.00 0.00 0.16 6 1 0.16 -0.01 -0.03 0.47 -0.12 0.00 0.12 -0.45 -0.17 7 1 0.16 -0.01 0.03 0.47 -0.12 0.00 -0.12 0.45 -0.17 8 6 -0.18 0.04 0.00 0.06 -0.02 0.00 0.00 0.00 -0.04 9 1 -0.38 0.26 0.00 0.17 -0.15 0.00 0.00 0.00 0.11 10 1 0.11 0.07 0.00 -0.09 -0.05 0.01 0.19 -0.13 0.06 11 1 0.11 0.07 0.00 -0.09 -0.05 -0.01 -0.19 0.13 0.06 12 6 0.03 0.02 -0.12 -0.04 0.00 0.02 -0.02 -0.06 0.02 13 1 -0.09 0.26 -0.30 0.10 -0.05 0.07 0.06 0.18 -0.15 14 1 -0.06 0.11 0.02 0.09 -0.16 0.16 0.03 -0.12 0.28 15 1 -0.04 -0.10 0.28 0.05 0.15 -0.21 0.06 0.09 0.05 16 7 0.09 -0.22 0.00 -0.10 0.04 0.00 0.00 0.00 -0.09 17 6 -0.06 0.00 0.00 -0.07 0.10 0.00 0.00 0.00 -0.08 18 7 -0.07 0.04 0.00 -0.16 0.08 0.00 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 1077.8527 1139.9221 1140.4230 Red. masses -- 1.1923 1.3265 1.3142 Frc consts -- 0.8161 1.0156 1.0070 IR Inten -- 0.0107 1.0234 0.1459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.04 -0.03 -0.04 0.04 0.08 0.03 -0.03 2 1 0.00 0.12 0.36 0.05 0.11 -0.04 -0.08 -0.26 -0.16 3 1 0.10 -0.11 0.09 0.03 -0.12 -0.27 -0.09 0.24 0.38 4 1 0.11 -0.25 -0.27 0.07 0.17 0.19 -0.16 -0.14 -0.13 5 6 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 -0.07 6 1 0.00 -0.01 0.00 -0.13 0.01 -0.01 -0.28 0.11 0.05 7 1 0.00 0.01 0.00 -0.13 0.01 0.01 0.28 -0.11 0.05 8 6 0.00 0.00 0.08 0.04 0.11 0.00 0.00 0.00 0.02 9 1 0.00 0.00 -0.18 0.45 -0.35 0.00 0.00 0.00 -0.04 10 1 -0.30 0.23 -0.10 -0.36 -0.03 0.08 -0.08 0.06 -0.02 11 1 0.30 -0.23 -0.10 -0.36 -0.03 -0.08 0.07 -0.06 -0.02 12 6 0.04 -0.05 -0.04 -0.03 -0.04 -0.04 -0.08 -0.03 -0.03 13 1 -0.11 0.25 -0.27 0.07 0.17 -0.19 0.16 0.14 -0.13 14 1 -0.10 0.11 0.09 0.03 -0.12 0.26 0.09 -0.25 0.39 15 1 0.00 -0.12 0.36 0.05 0.11 0.04 0.08 0.27 -0.16 16 7 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 0.05 17 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.05 18 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 22 23 24 A A A Frequencies -- 1221.5346 1259.2581 1295.3786 Red. masses -- 1.2952 1.8115 1.9384 Frc consts -- 1.1386 1.6924 1.9164 IR Inten -- 0.0147 1.1036 0.2987 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.03 -0.06 0.09 -0.03 -0.09 -0.05 0.01 2 1 -0.01 -0.11 -0.20 -0.06 0.09 0.35 0.10 0.29 0.08 3 1 -0.06 0.12 0.02 0.17 -0.17 0.13 0.05 -0.23 -0.28 4 1 -0.09 0.08 0.11 0.16 -0.27 -0.32 0.24 0.13 0.12 5 6 0.00 0.00 0.01 0.05 0.04 0.00 -0.04 -0.03 0.00 6 1 0.48 0.05 -0.02 -0.23 -0.06 -0.03 0.03 0.05 0.04 7 1 -0.48 -0.05 -0.02 -0.23 -0.06 0.03 0.03 0.05 -0.04 8 6 0.00 0.00 0.10 -0.04 0.03 0.00 -0.07 -0.07 0.00 9 1 0.00 0.00 -0.19 0.02 -0.04 0.00 -0.28 0.17 0.00 10 1 -0.28 0.24 -0.08 -0.03 -0.01 0.03 0.26 0.09 -0.09 11 1 0.28 -0.24 -0.08 -0.03 -0.01 -0.03 0.26 0.09 0.09 12 6 -0.04 0.01 0.03 -0.06 0.09 0.03 -0.09 -0.05 -0.01 13 1 0.09 -0.08 0.11 0.16 -0.27 0.32 0.24 0.13 -0.12 14 1 0.06 -0.12 0.02 0.17 -0.17 -0.13 0.05 -0.23 0.28 15 1 0.01 0.11 -0.20 -0.06 0.09 -0.35 0.10 0.29 -0.08 16 7 0.00 0.00 -0.08 0.11 -0.14 0.00 0.17 0.12 0.00 17 6 0.00 0.00 -0.04 -0.01 -0.02 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1332.5021 1393.7663 1454.1652 Red. masses -- 1.5004 1.3805 1.1412 Frc consts -- 1.5696 1.5800 1.4218 IR Inten -- 3.4605 8.2506 8.2181 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.06 -0.01 0.02 -0.01 0.00 0.05 0.06 2 1 -0.03 -0.05 0.14 -0.02 0.01 0.08 -0.13 -0.20 -0.34 3 1 0.03 -0.01 0.16 0.03 -0.04 0.07 0.15 -0.16 -0.33 4 1 -0.01 -0.04 -0.09 0.04 0.01 -0.01 0.03 -0.33 -0.23 5 6 0.00 0.00 -0.04 -0.15 0.01 0.00 0.00 0.00 0.00 6 1 0.56 0.20 0.02 0.63 0.19 0.01 0.03 0.02 0.00 7 1 -0.56 -0.20 0.02 0.63 0.19 -0.01 -0.03 -0.02 0.01 8 6 0.00 0.00 -0.07 -0.01 0.04 0.00 0.00 0.00 -0.01 9 1 0.00 0.00 0.23 0.14 -0.14 0.00 0.00 0.00 0.04 10 1 0.10 -0.17 0.06 0.05 -0.08 0.08 0.00 -0.02 0.01 11 1 -0.10 0.17 0.06 0.05 -0.08 -0.08 0.00 0.02 0.01 12 6 -0.01 -0.01 -0.06 -0.01 0.02 0.01 0.00 -0.05 0.06 13 1 0.01 0.04 -0.09 0.04 0.01 0.01 -0.03 0.33 -0.23 14 1 -0.03 0.01 0.16 0.03 -0.04 -0.07 -0.15 0.16 -0.33 15 1 0.03 0.05 0.14 -0.02 0.01 -0.08 0.13 0.20 -0.34 16 7 0.00 0.00 0.16 0.02 -0.08 0.00 0.00 0.00 0.04 17 6 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1454.8328 1475.9292 1485.6094 Red. masses -- 1.1433 1.0921 1.0430 Frc consts -- 1.4257 1.4016 1.3563 IR Inten -- 8.4015 2.5358 0.2155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.04 -0.01 0.00 -0.01 0.02 -0.02 0.02 2 1 -0.06 -0.10 -0.23 0.00 0.00 -0.03 0.13 0.18 0.12 3 1 0.06 -0.06 -0.23 0.02 -0.02 0.15 -0.22 0.25 -0.26 4 1 -0.01 -0.19 -0.12 0.11 0.08 0.04 -0.28 -0.18 -0.09 5 6 0.01 0.00 0.00 0.04 -0.07 0.00 0.00 0.00 0.00 6 1 -0.05 -0.05 -0.03 -0.15 0.46 0.38 -0.01 0.00 0.00 7 1 -0.05 -0.05 0.03 -0.15 0.46 -0.38 0.01 0.00 0.00 8 6 -0.07 0.04 0.00 -0.01 0.03 0.00 0.00 0.00 -0.03 9 1 0.29 -0.36 0.00 -0.01 0.02 0.00 0.00 0.00 0.38 10 1 0.42 -0.11 0.12 0.07 -0.21 0.16 -0.24 -0.10 0.03 11 1 0.42 -0.11 -0.12 0.07 -0.21 -0.16 0.24 0.10 0.03 12 6 0.00 0.02 -0.04 -0.01 0.00 0.01 -0.02 0.02 0.02 13 1 -0.01 -0.20 0.12 0.11 0.08 -0.04 0.28 0.18 -0.09 14 1 0.06 -0.07 0.23 0.02 -0.02 -0.15 0.22 -0.25 -0.26 15 1 -0.06 -0.11 0.23 0.00 0.00 0.03 -0.13 -0.18 0.12 16 7 -0.02 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1494.7721 1495.9642 1502.5441 Red. masses -- 1.0645 1.0393 1.1299 Frc consts -- 1.4014 1.3703 1.5029 IR Inten -- 3.8169 0.2306 1.9567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 -0.03 -0.02 0.01 0.00 -0.04 -0.04 2 1 0.05 0.11 -0.27 0.15 0.27 -0.33 0.17 0.26 0.21 3 1 -0.03 0.03 -0.05 -0.11 0.10 0.22 -0.21 0.22 0.19 4 1 0.19 -0.18 -0.13 0.42 -0.08 -0.08 -0.03 0.13 0.08 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.03 0.00 6 1 0.06 -0.11 -0.09 0.02 0.01 0.00 -0.05 -0.18 -0.13 7 1 0.06 -0.11 0.09 -0.02 -0.01 0.00 -0.05 -0.18 0.13 8 6 0.04 0.02 0.00 0.00 0.00 -0.01 -0.04 0.04 0.00 9 1 -0.26 0.34 0.00 0.00 0.00 0.19 0.10 -0.12 0.00 10 1 -0.18 -0.34 0.23 -0.12 -0.05 0.02 0.22 -0.22 0.19 11 1 -0.18 -0.34 -0.23 0.12 0.05 0.02 0.22 -0.22 -0.19 12 6 -0.01 0.00 -0.03 0.03 0.02 0.01 0.00 -0.04 0.04 13 1 0.19 -0.18 0.13 -0.42 0.08 -0.08 -0.03 0.13 -0.08 14 1 -0.03 0.03 0.05 0.11 -0.10 0.22 -0.21 0.22 -0.19 15 1 0.05 0.11 0.27 -0.15 -0.27 -0.33 0.17 0.26 -0.21 16 7 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1519.0125 1521.3131 1532.6496 Red. masses -- 1.0529 1.0572 1.0567 Frc consts -- 1.4314 1.4416 1.4624 IR Inten -- 34.7004 46.3897 60.9143 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.02 0.00 -0.02 0.02 0.01 -0.01 2 1 -0.12 -0.20 0.02 -0.11 -0.18 -0.13 -0.14 -0.25 0.27 3 1 0.17 -0.19 0.10 0.20 -0.24 0.33 0.13 -0.15 -0.18 4 1 0.04 0.17 0.11 0.30 0.25 0.14 -0.31 0.12 0.10 5 6 0.00 0.00 0.01 0.00 0.02 0.00 -0.01 0.00 0.00 6 1 -0.06 -0.02 0.00 -0.01 -0.18 -0.14 0.00 -0.05 -0.04 7 1 0.06 0.02 0.00 -0.01 -0.18 0.14 0.00 -0.05 0.04 8 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.01 0.02 0.00 9 1 0.00 0.00 0.55 0.04 -0.04 0.00 -0.15 0.18 0.00 10 1 -0.39 -0.12 0.04 0.06 -0.03 0.02 -0.01 -0.28 0.20 11 1 0.39 0.12 0.04 0.06 -0.03 -0.02 -0.01 -0.28 -0.20 12 6 0.00 -0.02 -0.01 -0.02 0.00 0.02 0.02 0.01 0.01 13 1 -0.04 -0.17 0.11 0.30 0.25 -0.14 -0.31 0.12 -0.10 14 1 -0.17 0.19 0.10 0.20 -0.24 -0.33 0.13 -0.15 0.18 15 1 0.12 0.20 0.02 -0.11 -0.18 0.13 -0.14 -0.25 -0.27 16 7 0.00 0.00 -0.04 -0.03 0.03 0.00 0.03 0.04 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 2384.2292 3086.9560 3089.5027 Red. masses -- 12.6094 1.0406 1.0449 Frc consts -- 42.2321 5.8424 5.8765 IR Inten -- 7.6412 0.6865 0.1295 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 2 1 0.00 0.00 0.00 -0.05 0.03 0.00 0.17 -0.10 0.00 3 1 0.00 0.00 0.00 0.05 0.04 0.00 -0.16 -0.13 0.01 4 1 0.00 0.00 0.00 0.01 -0.04 0.06 -0.02 0.14 -0.19 5 6 -0.09 0.05 0.00 -0.01 0.04 0.00 -0.01 0.05 0.00 6 1 -0.04 0.04 0.01 0.05 -0.23 0.34 0.06 -0.28 0.42 7 1 -0.04 0.04 -0.01 0.05 -0.23 -0.34 0.06 -0.28 -0.42 8 6 0.00 0.00 0.00 0.03 -0.02 0.00 -0.02 0.01 0.00 9 1 0.00 0.00 0.00 -0.31 -0.29 0.00 0.19 0.17 0.00 10 1 0.00 0.00 0.00 -0.01 0.26 0.39 0.01 -0.15 -0.21 11 1 0.00 0.00 0.00 -0.01 0.26 -0.39 0.01 -0.15 0.21 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 13 1 0.00 0.00 0.00 0.01 -0.04 -0.06 -0.02 0.14 0.19 14 1 0.00 0.00 0.00 0.05 0.04 0.00 -0.16 -0.13 -0.01 15 1 0.00 0.00 0.00 -0.05 0.03 0.00 0.17 -0.10 0.00 16 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.71 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.52 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3090.5594 3096.8665 3144.6750 Red. masses -- 1.0302 1.0353 1.1090 Frc consts -- 5.7975 5.8499 6.4616 IR Inten -- 0.4472 0.3240 2.1441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 0.00 0.01 0.02 0.00 0.00 0.00 2 1 0.34 -0.19 0.01 0.29 -0.16 0.00 -0.01 0.01 0.00 3 1 -0.31 -0.26 0.01 -0.25 -0.21 0.01 0.01 0.01 0.00 4 1 -0.03 0.26 -0.34 -0.02 0.22 -0.29 0.00 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.10 6 1 0.00 -0.01 0.01 -0.03 0.13 -0.20 0.08 -0.40 0.57 7 1 0.00 0.00 0.01 -0.03 0.13 0.20 -0.08 0.40 0.57 8 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.17 -0.16 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.01 -0.01 0.15 0.21 0.00 -0.02 -0.02 11 1 0.00 -0.01 0.01 -0.01 0.15 -0.21 0.00 0.02 -0.02 12 6 0.00 -0.02 0.03 0.00 0.01 -0.02 0.00 0.00 0.00 13 1 0.03 -0.26 -0.34 -0.02 0.22 0.29 0.00 -0.01 -0.01 14 1 0.31 0.26 0.01 -0.25 -0.21 -0.01 -0.01 -0.01 0.00 15 1 -0.34 0.19 0.01 0.29 -0.16 0.00 0.01 -0.01 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3188.9911 3191.8005 3193.1187 Red. masses -- 1.1093 1.1098 1.1091 Frc consts -- 6.6469 6.6616 6.6630 IR Inten -- 0.0144 0.0713 0.1550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.01 0.04 -0.02 0.01 0.05 -0.03 2 1 -0.10 0.05 0.00 0.08 -0.04 0.00 0.13 -0.07 0.00 3 1 0.14 0.11 0.00 -0.23 -0.18 0.01 -0.28 -0.23 0.01 4 1 -0.02 0.15 -0.20 0.03 -0.21 0.28 0.04 -0.29 0.39 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 7 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.03 8 6 0.00 0.00 -0.09 -0.04 -0.06 0.00 0.00 0.00 -0.04 9 1 0.00 0.00 -0.01 0.47 0.42 0.00 0.00 0.00 -0.01 10 1 -0.02 0.36 0.51 -0.01 0.15 0.24 -0.01 0.19 0.27 11 1 0.02 -0.36 0.51 -0.01 0.15 -0.24 0.01 -0.19 0.27 12 6 0.00 0.03 0.02 0.01 0.04 0.02 -0.01 -0.05 -0.03 13 1 0.02 -0.15 -0.20 0.03 -0.21 -0.28 -0.04 0.29 0.39 14 1 -0.14 -0.12 0.00 -0.23 -0.18 -0.01 0.28 0.23 0.01 15 1 0.10 -0.05 0.00 0.08 -0.04 0.00 -0.13 0.07 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3196.5000 3198.2324 3202.2373 Red. masses -- 1.1089 1.1099 1.1092 Frc consts -- 6.6755 6.6887 6.7015 IR Inten -- 0.0537 0.0011 0.3517 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.03 -0.07 0.01 -0.01 -0.07 0.00 0.00 2 1 -0.24 0.12 0.00 0.48 -0.27 0.01 0.45 -0.26 0.01 3 1 0.17 0.14 0.00 0.31 0.27 -0.02 0.35 0.30 -0.02 4 1 -0.03 0.25 -0.34 0.00 -0.07 0.10 -0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 9 1 0.39 0.35 0.00 0.00 0.00 0.00 0.12 0.11 0.00 10 1 -0.01 0.13 0.20 0.00 0.01 0.02 0.00 0.03 0.05 11 1 -0.01 0.13 -0.20 0.00 -0.01 0.02 0.00 0.03 -0.05 12 6 0.01 -0.04 -0.03 0.07 -0.01 -0.01 -0.07 0.00 0.00 13 1 -0.03 0.25 0.34 0.00 0.07 0.10 -0.01 -0.03 -0.04 14 1 0.17 0.14 0.00 -0.31 -0.27 -0.02 0.35 0.30 0.02 15 1 -0.24 0.12 0.00 -0.48 0.27 0.01 0.45 -0.26 -0.01 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 7 and mass 14.00307 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 99.09222 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.151271027.459361037.36550 X 1.00000 -0.00312 0.00001 Y 0.00312 1.00000 -0.00003 Z -0.00001 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21484 0.08430 0.08349 Rotational constants (GHZ): 4.47659 1.75651 1.73974 Zero-point vibrational energy 426677.2 (Joules/Mol) 101.97831 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 132.51 222.50 306.64 411.31 414.66 (Kelvin) 471.19 506.95 545.38 599.68 626.68 636.99 821.24 1073.00 1288.30 1311.79 1385.85 1424.80 1451.17 1550.79 1640.09 1640.81 1757.51 1811.79 1863.76 1917.17 2005.32 2092.22 2093.18 2123.53 2137.46 2150.64 2152.36 2161.82 2185.52 2188.83 2205.14 3430.37 4441.44 4445.10 4446.62 4455.69 4524.48 4588.24 4592.28 4594.18 4599.04 4601.54 4607.30 Zero-point correction= 0.162513 (Hartree/Particle) Thermal correction to Energy= 0.170733 Thermal correction to Enthalpy= 0.171677 Thermal correction to Gibbs Free Energy= 0.130686 Sum of electronic and zero-point Energies= -306.231258 Sum of electronic and thermal Energies= -306.223037 Sum of electronic and thermal Enthalpies= -306.222093 Sum of electronic and thermal Free Energies= -306.263085 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.137 30.262 86.273 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.359 24.301 19.028 Vibration 1 0.602 1.955 3.615 Vibration 2 0.620 1.897 2.614 Vibration 3 0.644 1.821 2.017 Vibration 4 0.684 1.700 1.498 Vibration 5 0.685 1.696 1.484 Vibration 6 0.711 1.621 1.272 Vibration 7 0.729 1.570 1.156 Vibration 8 0.749 1.515 1.043 Vibration 9 0.780 1.434 0.903 Vibration 10 0.796 1.393 0.841 Vibration 11 0.802 1.377 0.818 Vibration 12 0.927 1.094 0.503 Q Log10(Q) Ln(Q) Total Bot 0.774000D-60 -60.111259 -138.411289 Total V=0 0.435785D+15 14.639272 33.708169 Vib (Bot) 0.850742D-73 -73.070202 -168.250358 Vib (Bot) 1 0.223158D+01 0.348613 0.802712 Vib (Bot) 2 0.130940D+01 0.117072 0.269569 Vib (Bot) 3 0.930740D+00 -0.031172 -0.071776 Vib (Bot) 4 0.670438D+00 -0.173641 -0.399823 Vib (Bot) 5 0.664180D+00 -0.177714 -0.409202 Vib (Bot) 6 0.571410D+00 -0.243052 -0.559648 Vib (Bot) 7 0.522834D+00 -0.281636 -0.648491 Vib (Bot) 8 0.477304D+00 -0.321205 -0.739601 Vib (Bot) 9 0.422313D+00 -0.374365 -0.862007 Vib (Bot) 10 0.398291D+00 -0.399800 -0.920574 Vib (Bot) 11 0.389618D+00 -0.409361 -0.942588 Vib (Bot) 12 0.269426D+00 -0.569560 -1.311461 Vib (V=0) 0.478992D+02 1.680329 3.869100 Vib (V=0) 1 0.278691D+01 0.445123 1.024934 Vib (V=0) 2 0.190162D+01 0.279123 0.642704 Vib (V=0) 3 0.155654D+01 0.192160 0.442465 Vib (V=0) 4 0.133635D+01 0.125921 0.289945 Vib (V=0) 5 0.133135D+01 0.124291 0.286190 Vib (V=0) 6 0.125928D+01 0.100123 0.230542 Vib (V=0) 7 0.122343D+01 0.087580 0.201661 Vib (V=0) 8 0.119124D+01 0.076001 0.174999 Vib (V=0) 9 0.115448D+01 0.062388 0.143653 Vib (V=0) 10 0.113925D+01 0.056617 0.130367 Vib (V=0) 11 0.113388D+01 0.054567 0.125644 Vib (V=0) 12 0.106797D+01 0.028559 0.065760 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234654D+06 5.370429 12.365869 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000480 -0.000030946 -0.000036585 2 1 -0.000001762 0.000004774 0.000002094 3 1 0.000012048 0.000009395 0.000004993 4 1 0.000003681 -0.000000126 0.000009342 5 6 -0.000055327 -0.000019679 0.000000538 6 1 -0.000003222 0.000004184 0.000002791 7 1 -0.000004146 0.000004622 -0.000002895 8 6 -0.000045643 0.000028078 0.000000399 9 1 0.000018590 -0.000006853 0.000000129 10 1 0.000000033 -0.000009071 -0.000008574 11 1 -0.000000293 -0.000009197 0.000008368 12 6 0.000001668 -0.000029451 0.000035862 13 1 0.000003514 -0.000000404 -0.000009654 14 1 0.000012547 0.000009168 -0.000004999 15 1 -0.000001027 0.000004854 -0.000002452 16 7 0.000053096 0.000032096 -0.000000008 17 6 0.000026180 -0.000017213 -0.000000115 18 7 -0.000020417 0.000025770 0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055327 RMS 0.000018391 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 --- 0.00105 0.00237 0.00327 0.00337 0.00613 Eigenvalues --- 0.01024 0.01212 0.01566 0.01716 0.02436 Eigenvalues --- 0.02933 0.05333 0.06361 0.06411 0.06555 Eigenvalues --- 0.06726 0.06882 0.07509 0.08051 0.08649 Eigenvalues --- 0.10269 0.10851 0.11021 0.11032 0.11911 Eigenvalues --- 0.12749 0.12763 0.15807 0.18565 0.19365 Eigenvalues --- 0.19870 0.22999 0.39730 0.42211 0.42501 Eigenvalues --- 0.55440 0.62425 0.65485 0.65742 0.76013 Eigenvalues --- 0.77896 0.83250 0.87315 0.90335 0.91561 Eigenvalues --- 0.93404 0.94011 2.74481 Angle between quadratic step and forces= 74.04 degrees. Linear search not attempted -- first point. TrRot= -0.000018 -0.000015 0.000024 -0.000002 -0.000010 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.10710 0.00000 0.00000 0.00004 0.00004 -1.10706 Y1 -1.67587 -0.00003 0.00000 0.00002 0.00001 -1.67586 Z1 -2.33834 -0.00004 0.00000 -0.00015 -0.00013 -2.33847 X2 0.68692 0.00000 0.00000 -0.00007 -0.00008 0.68684 Y2 -2.68654 0.00000 0.00000 -0.00014 -0.00015 -2.68669 Z2 -2.33341 0.00000 0.00000 -0.00001 0.00003 -2.33339 X3 -2.67606 0.00001 0.00000 -0.00012 -0.00013 -2.67619 Y3 -3.00901 0.00001 0.00000 0.00028 0.00028 -3.00873 Z3 -2.29546 0.00000 0.00000 -0.00015 -0.00016 -2.29562 X4 -1.24555 0.00000 0.00000 0.00030 0.00032 -1.24523 Y4 -0.47320 0.00000 0.00000 0.00016 0.00015 -0.47305 Z4 -4.00590 0.00001 0.00000 -0.00004 -0.00003 -4.00593 X5 0.88529 -0.00006 0.00000 -0.00016 -0.00017 0.88512 Y5 1.89359 -0.00002 0.00000 -0.00003 -0.00005 1.89354 Z5 0.00014 0.00000 0.00000 -0.00008 -0.00005 0.00009 X6 0.66926 0.00000 0.00000 -0.00002 0.00000 0.66925 Y6 3.07794 0.00000 0.00000 -0.00004 -0.00006 3.07788 Z6 -1.67947 0.00000 0.00000 -0.00011 -0.00008 -1.67955 X7 0.66927 0.00000 0.00000 -0.00013 -0.00015 0.66911 Y7 3.07772 0.00000 0.00000 0.00015 0.00013 3.07785 Z7 1.67991 0.00000 0.00000 -0.00020 -0.00017 1.67974 X8 -3.73185 -0.00005 0.00000 -0.00011 -0.00012 -3.73197 Y8 1.39674 0.00003 0.00000 0.00002 0.00003 1.39677 Z8 -0.00014 0.00000 0.00000 0.00005 0.00004 -0.00010 X9 -5.27535 0.00002 0.00000 0.00019 0.00017 -5.27518 Y9 0.03350 -0.00001 0.00000 -0.00025 -0.00024 0.03326 Z9 -0.00027 0.00000 0.00000 0.00012 0.00009 -0.00018 X10 -3.83045 0.00000 0.00000 -0.00007 -0.00010 -3.83055 Y10 2.56989 -0.00001 0.00000 -0.00002 -0.00002 2.56987 Z10 1.69102 -0.00001 0.00000 0.00004 0.00003 1.69105 X11 -3.83021 0.00000 0.00000 -0.00021 -0.00020 -3.83041 Y11 2.56995 -0.00001 0.00000 -0.00005 -0.00004 2.56990 Z11 -1.69127 0.00001 0.00000 0.00005 0.00003 -1.69124 X12 -1.10739 0.00000 0.00000 0.00019 0.00014 -1.10725 Y12 -1.67590 -0.00003 0.00000 0.00001 0.00000 -1.67590 Z12 2.33836 0.00004 0.00000 0.00005 0.00006 2.33843 X13 -1.24602 0.00000 0.00000 0.00051 0.00045 -1.24557 Y13 -0.47323 0.00000 0.00000 0.00012 0.00011 -0.47312 Z13 4.00592 -0.00001 0.00000 -0.00003 -0.00002 4.00589 X14 -2.67638 0.00001 0.00000 0.00006 0.00001 -2.67637 Y14 -3.00901 0.00001 0.00000 0.00023 0.00022 -3.00878 Z14 2.29530 0.00000 0.00000 0.00012 0.00012 2.29541 X15 0.68661 0.00000 0.00000 0.00011 0.00005 0.68666 Y15 -2.68660 0.00000 0.00000 -0.00011 -0.00013 -2.68673 Z15 2.33363 0.00000 0.00000 -0.00020 -0.00016 2.33347 X16 -1.26030 0.00005 0.00000 0.00010 0.00008 -1.26022 Y16 -0.03502 0.00003 0.00000 0.00009 0.00008 -0.03494 Z16 0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00002 X17 3.35777 0.00003 0.00000 -0.00012 -0.00014 3.35764 Y17 0.66982 -0.00002 0.00000 -0.00010 -0.00014 0.66968 Z17 0.00005 0.00000 0.00000 0.00007 0.00013 0.00018 X18 5.30140 -0.00002 0.00000 -0.00016 -0.00018 5.30121 Y18 -0.34236 0.00003 0.00000 -0.00013 -0.00017 -0.34253 Z18 -0.00007 0.00000 0.00000 0.00025 0.00032 0.00025 Item Value Threshold Converged? 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SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 15 minutes 25.1 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 14:41:55 2013.