Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80554/Gau-30207.inp" -scrdir="/home/scan-user-1/run/80554/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30208. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 16-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5444339.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=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 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(CH2CN)]+ frequency --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.59526 -0.8857 -1.23688 H -0.34464 -1.43396 -1.23304 H 0.65709 -0.24878 -2.1179 H 1.43394 -1.57873 -1.21713 C 0.59542 -0.88698 1.236 H 1.43416 -1.57996 1.21546 H 0.65731 -0.25098 2.11765 H -0.34449 -1.43524 1.23168 C 1.96639 0.75179 0.00031 H 2.01225 1.37283 -0.89288 H 2.01234 1.37195 0.89412 H 2.78932 0.03998 -0.00008 C -0.4758 0.99031 0.00055 H -0.36784 1.6171 0.88791 H -0.36766 1.61815 -0.88603 N 0.66731 -0.01834 0. C -1.77846 0.33996 0.00009 N -2.80854 -0.17432 -0.00003 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 0.595256 -0.885700 -1.236883 2 1 0 -0.344637 -1.433964 -1.233038 3 1 0 0.657086 -0.248775 -2.117901 4 1 0 1.433944 -1.578731 -1.217127 5 6 0 0.595417 -0.886982 1.235998 6 1 0 1.434159 -1.579961 1.215464 7 1 0 0.657309 -0.250983 2.117654 8 1 0 -0.344486 -1.435239 1.231679 9 6 0 1.966393 0.751793 0.000309 10 1 0 2.012253 1.372829 -0.892883 11 1 0 2.012335 1.371945 0.894116 12 1 0 2.789316 0.039980 -0.000084 13 6 0 -0.475799 0.990314 0.000554 14 1 0 -0.367837 1.617095 0.887909 15 1 0 -0.367661 1.618146 -0.886029 16 7 0 0.667306 -0.018343 0.000003 17 6 0 -1.778457 0.339955 0.000092 18 7 0 -2.808541 -0.174317 -0.000028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088121 0.000000 3 H 1.088894 1.786366 0.000000 4 H 1.088154 1.784534 1.784288 0.000000 5 C 2.472881 2.697968 3.414638 2.683182 0.000000 6 H 2.683237 3.029949 3.672495 2.432591 1.088177 7 H 3.414621 3.691948 4.235556 3.672443 1.088872 8 H 2.697945 2.464717 3.691955 3.029860 1.088128 9 C 2.468207 3.411677 2.683698 2.682721 2.468215 10 H 2.688340 3.680859 2.442692 3.025109 3.412668 11 H 3.412657 4.237125 3.679087 3.674013 2.688362 12 H 2.683366 3.676187 3.019095 2.436894 2.683347 13 C 2.489546 2.723247 2.703076 3.424888 2.489592 14 H 3.421443 3.715900 3.683318 4.229763 2.705444 15 H 2.705467 3.071860 2.460286 3.684485 3.421430 16 N 1.512411 2.132698 2.130427 2.122251 1.512410 17 C 2.943952 2.592921 3.280909 3.934781 2.944166 18 N 3.690760 3.029496 4.062204 4.631672 3.690878 6 7 8 9 10 6 H 0.000000 7 H 1.784272 0.000000 8 H 1.784597 1.786339 0.000000 9 C 2.682713 2.683731 3.411677 0.000000 10 H 3.674002 3.679126 4.237125 1.088844 0.000000 11 H 3.025112 2.442752 3.680874 1.088848 1.786999 12 H 2.436846 3.019094 3.676170 1.088063 1.782527 13 C 3.424947 2.703121 2.723274 2.453812 2.671133 14 H 3.684515 2.460267 3.071720 2.642955 2.982568 15 H 4.229742 3.683248 3.715963 2.642720 2.392534 16 N 2.122277 2.130415 2.132684 1.510211 2.131077 17 C 3.934985 3.281194 2.593143 3.767428 4.029109 18 N 4.631820 4.062336 3.029619 4.863916 5.141100 11 12 13 14 15 11 H 0.000000 12 H 1.782533 0.000000 13 C 2.671124 3.400605 0.000000 14 H 2.392772 3.639154 1.091746 0.000000 15 H 2.982266 3.638957 1.091740 1.773938 0.000000 16 N 2.131066 2.122811 1.524493 2.129450 2.129391 17 C 4.029192 4.577612 1.455982 2.099799 2.099840 18 N 5.141135 5.601957 2.607307 3.155095 3.155284 16 17 18 16 N 0.000000 17 C 2.471869 0.000000 18 N 3.479345 1.151325 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 -0.595256 -0.885700 1.236883 2 1 0 0.344637 -1.433964 1.233038 3 1 0 -0.657086 -0.248775 2.117901 4 1 0 -1.433944 -1.578731 1.217127 5 6 0 -0.595417 -0.886982 -1.235998 6 1 0 -1.434159 -1.579961 -1.215464 7 1 0 -0.657309 -0.250983 -2.117654 8 1 0 0.344486 -1.435239 -1.231679 9 6 0 -1.966393 0.751793 -0.000309 10 1 0 -2.012253 1.372829 0.892883 11 1 0 -2.012335 1.371945 -0.894116 12 1 0 -2.789316 0.039980 0.000084 13 6 0 0.475799 0.990314 -0.000554 14 1 0 0.367837 1.617095 -0.887909 15 1 0 0.367661 1.618146 0.886029 16 7 0 -0.667306 -0.018343 -0.000003 17 6 0 1.778457 0.339955 -0.000092 18 7 0 2.808541 -0.174317 0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4897991 1.7556504 1.7397937 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.2908346599 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.08D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393557043 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 160 NOA= 27 NOB= 27 NVA= 133 NVB= 133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=85045772. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.30D-15 1.75D-09 XBig12= 5.19D+01 3.77D+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= 2.13D+01 1.65D+00. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 2.93D-01 7.22D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 4.86D-04 3.10D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 6.19D-07 1.38D-04. 24 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 6.02D-10 5.18D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 4.70D-13 1.54D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 1.75D-09 XBig12= 2.70D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 298 with 57 vectors. Isotropic polarizability for W= 0.000000 58.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 -- -14.66848 -14.51279 -10.47055 -10.42949 -10.42436 Alpha occ. eigenvalues -- -10.42435 -10.40072 -1.21587 -1.08156 -0.97348 Alpha occ. eigenvalues -- -0.94091 -0.93835 -0.83617 -0.74475 -0.72443 Alpha occ. eigenvalues -- -0.71872 -0.66958 -0.65289 -0.61768 -0.60914 Alpha occ. eigenvalues -- -0.60098 -0.59382 -0.59226 -0.59173 -0.52451 Alpha occ. eigenvalues -- -0.51062 -0.50189 Alpha virt. eigenvalues -- -0.18052 -0.13863 -0.12231 -0.08259 -0.07751 Alpha virt. eigenvalues -- -0.07050 -0.06077 -0.04121 -0.03718 -0.03520 Alpha virt. eigenvalues -- -0.02065 -0.02001 -0.01563 0.00475 0.01585 Alpha virt. eigenvalues -- 0.02440 0.03417 0.04087 0.17037 0.27859 Alpha virt. eigenvalues -- 0.27922 0.28819 0.29350 0.34942 0.36061 Alpha virt. eigenvalues -- 0.39380 0.41838 0.44362 0.47154 0.49054 Alpha virt. eigenvalues -- 0.52031 0.52666 0.54773 0.57908 0.59093 Alpha virt. eigenvalues -- 0.61113 0.61902 0.63814 0.64340 0.67021 Alpha virt. eigenvalues -- 0.68212 0.68391 0.69635 0.71509 0.72680 Alpha virt. eigenvalues -- 0.73328 0.74594 0.77687 0.77882 0.80307 Alpha virt. eigenvalues -- 0.82514 0.82771 1.00037 1.02775 1.10126 Alpha virt. eigenvalues -- 1.24733 1.25317 1.26217 1.26303 1.29069 Alpha virt. eigenvalues -- 1.31193 1.34370 1.36824 1.45778 1.52882 Alpha virt. eigenvalues -- 1.55166 1.60135 1.61136 1.61448 1.63379 Alpha virt. eigenvalues -- 1.65775 1.66703 1.68855 1.68916 1.76839 Alpha virt. eigenvalues -- 1.77417 1.81632 1.82119 1.82692 1.84116 Alpha virt. eigenvalues -- 1.86318 1.87174 1.89182 1.89291 1.90787 Alpha virt. eigenvalues -- 1.91046 1.92287 1.95053 1.98214 2.07811 Alpha virt. eigenvalues -- 2.10373 2.11326 2.16822 2.20588 2.21469 Alpha virt. eigenvalues -- 2.31802 2.39055 2.41062 2.43420 2.43868 Alpha virt. eigenvalues -- 2.45746 2.46877 2.48097 2.49742 2.54128 Alpha virt. eigenvalues -- 2.62581 2.65861 2.67445 2.67836 2.71557 Alpha virt. eigenvalues -- 2.71748 2.73640 2.77806 2.80673 2.95216 Alpha virt. eigenvalues -- 3.00586 3.03515 3.03697 3.15985 3.19668 Alpha virt. eigenvalues -- 3.20508 3.22321 3.22675 3.23804 3.30300 Alpha virt. eigenvalues -- 3.31486 3.91131 3.98233 4.10689 4.30791 Alpha virt. eigenvalues -- 4.32361 4.33559 4.55205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.951670 0.388331 0.388928 0.390298 -0.044408 -0.003294 2 H 0.388331 0.469357 -0.021660 -0.020659 -0.002677 -0.000368 3 H 0.388928 -0.021660 0.497280 -0.022789 0.003686 0.000029 4 H 0.390298 -0.020659 -0.022789 0.490599 -0.003293 0.003278 5 C -0.044408 -0.002677 0.003686 -0.003293 4.951657 0.390298 6 H -0.003294 -0.000368 0.000029 0.003278 0.390298 0.490595 7 H 0.003686 0.000029 -0.000190 0.000029 0.388929 -0.022791 8 H -0.002678 0.002684 0.000029 -0.000368 0.388331 -0.020656 9 C -0.043671 0.003539 -0.002737 -0.002976 -0.043669 -0.002977 10 H -0.002949 0.000026 0.003107 -0.000411 0.003765 0.000034 11 H 0.003766 -0.000176 0.000011 0.000034 -0.002949 -0.000411 12 H -0.003026 -0.000005 -0.000380 0.002986 -0.003025 0.002986 13 C -0.042403 -0.006164 -0.001268 0.003910 -0.042399 0.003910 14 H 0.003608 0.000099 0.000017 -0.000147 -0.002956 -0.000045 15 H -0.002957 -0.000250 0.003126 -0.000045 0.003608 -0.000147 16 N 0.230357 -0.027944 -0.029785 -0.028214 0.230354 -0.028213 17 C -0.005592 0.009512 -0.001248 0.000171 -0.005588 0.000170 18 N -0.001463 0.002032 -0.000023 0.000023 -0.001462 0.000023 7 8 9 10 11 12 1 C 0.003686 -0.002678 -0.043671 -0.002949 0.003766 -0.003026 2 H 0.000029 0.002684 0.003539 0.000026 -0.000176 -0.000005 3 H -0.000190 0.000029 -0.002737 0.003107 0.000011 -0.000380 4 H 0.000029 -0.000368 -0.002976 -0.000411 0.000034 0.002986 5 C 0.388929 0.388331 -0.043669 0.003765 -0.002949 -0.003025 6 H -0.022791 -0.020656 -0.002977 0.000034 -0.000411 0.002986 7 H 0.497279 -0.021661 -0.002737 0.000011 0.003107 -0.000380 8 H -0.021661 0.469362 0.003539 -0.000176 0.000026 -0.000005 9 C -0.002737 0.003539 4.925602 0.389663 0.389661 0.392196 10 H 0.000011 -0.000176 0.389663 0.495719 -0.023140 -0.022268 11 H 0.003107 0.000026 0.389661 -0.023140 0.495721 -0.022268 12 H -0.000380 -0.000005 0.392196 -0.022268 -0.022268 0.488161 13 C -0.001271 -0.006159 -0.046098 -0.003121 -0.003119 0.003645 14 H 0.003127 -0.000250 -0.002269 -0.000478 0.003463 -0.000015 15 H 0.000017 0.000099 -0.002269 0.003465 -0.000478 -0.000015 16 N -0.029782 -0.027946 0.235422 -0.028757 -0.028759 -0.028108 17 C -0.001246 0.009508 0.004189 0.000126 0.000126 -0.000216 18 N -0.000023 0.002032 -0.000046 0.000001 0.000001 0.000000 13 14 15 16 17 18 1 C -0.042403 0.003608 -0.002957 0.230357 -0.005592 -0.001463 2 H -0.006164 0.000099 -0.000250 -0.027944 0.009512 0.002032 3 H -0.001268 0.000017 0.003126 -0.029785 -0.001248 -0.000023 4 H 0.003910 -0.000147 -0.000045 -0.028214 0.000171 0.000023 5 C -0.042399 -0.002956 0.003608 0.230354 -0.005588 -0.001462 6 H 0.003910 -0.000045 -0.000147 -0.028213 0.000170 0.000023 7 H -0.001271 0.003127 0.000017 -0.029782 -0.001246 -0.000023 8 H -0.006159 -0.000250 0.000099 -0.027946 0.009508 0.002032 9 C -0.046098 -0.002269 -0.002269 0.235422 0.004189 -0.000046 10 H -0.003121 -0.000478 0.003465 -0.028757 0.000126 0.000001 11 H -0.003119 0.003463 -0.000478 -0.028759 0.000126 0.000001 12 H 0.003645 -0.000015 -0.000015 -0.028108 -0.000216 0.000000 13 C 5.059088 0.387325 0.387315 0.220309 0.256964 -0.081972 14 H 0.387325 0.471413 -0.020926 -0.031114 -0.029939 -0.000495 15 H 0.387315 -0.020926 0.471433 -0.031120 -0.029932 -0.000492 16 N 0.220309 -0.031114 -0.031120 6.851833 -0.036427 -0.000941 17 C 0.256964 -0.029939 -0.029932 -0.036427 4.668629 0.808266 18 N -0.081972 -0.000495 -0.000492 -0.000941 0.808266 6.667761 Mulliken charges: 1 1 C -0.208202 2 H 0.204293 3 H 0.183864 4 H 0.187576 5 C -0.208200 6 H 0.187578 7 H 0.183865 8 H 0.204290 9 C -0.194362 10 H 0.185383 11 H 0.185383 12 H 0.189735 13 C -0.088493 14 H 0.219582 15 H 0.219567 16 N -0.411164 17 C 0.352527 18 N -0.393223 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367531 5 C 0.367533 9 C 0.366139 13 C 0.350656 16 N -0.411164 17 C 0.352527 18 N -0.393223 APT charges: 1 1 C 0.163133 2 H 0.072072 3 H 0.053546 4 H 0.059457 5 C 0.163143 6 H 0.059460 7 H 0.053542 8 H 0.072071 9 C 0.195230 10 H 0.054421 11 H 0.054422 12 H 0.057363 13 C 0.363389 14 H 0.057123 15 H 0.057121 16 N -0.360624 17 C -0.055557 18 N -0.119312 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.348208 5 C 0.348217 9 C 0.361435 13 C 0.477633 16 N -0.360624 17 C -0.055557 18 N -0.119312 Electronic spatial extent (au): = 801.8667 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6893 Y= 0.9991 Z= -0.0005 Tot= 5.7763 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9628 YY= -33.6593 ZZ= -34.5834 XY= 1.8522 XZ= -0.0008 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5610 YY= 2.7425 ZZ= 1.8184 XY= 1.8522 XZ= -0.0008 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.2985 YYY= 1.2171 ZZZ= 0.0008 XYY= -5.4787 XXY= 5.1937 XXZ= -0.0022 XZZ= -5.7011 YZZ= -1.0092 YYZ= -0.0017 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -672.8157 YYYY= -189.0143 ZZZZ= -177.6587 XXXY= 9.9501 XXXZ= -0.0035 YYYX= 2.9358 YYYZ= 0.0093 ZZZX= 0.0000 ZZZY= -0.0069 XXYY= -126.5962 XXZZ= -134.5847 YYZZ= -55.7719 XXYZ= -0.0044 YYXZ= -0.0016 ZZXY= 0.2111 N-N= 3.162908346599D+02 E-N=-1.330889938414D+03 KE= 3.034753982240D+02 Exact polarizability: 70.216 -4.045 54.186 0.001 -0.001 52.161 Approx polarizability: 101.815 -11.952 78.924 0.002 -0.002 72.079 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 --- -70.4857 -54.4113 -30.3567 -0.0007 -0.0002 0.0007 Low frequencies --- 44.4116 108.7498 175.5796 Diagonal vibrational polarizability: 11.1439693 13.8926176 504.1370130 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 -- 18.0781 104.3214 174.9451 Red. masses -- 3.0878 5.7490 1.0946 Frc consts -- 0.0006 0.0369 0.0197 IR Inten -- 6.1014 8.4814 0.4589 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.01 -0.07 -0.18 -0.06 0.00 0.02 -0.01 -0.01 2 1 0.08 -0.12 -0.25 -0.26 -0.20 -0.01 0.16 0.22 0.12 3 1 0.38 -0.01 -0.05 -0.07 -0.06 0.00 -0.28 -0.05 -0.01 4 1 0.06 0.08 0.09 -0.28 0.06 0.01 0.20 -0.23 -0.17 5 6 -0.14 0.01 -0.07 -0.18 -0.06 0.00 -0.02 0.01 -0.01 6 1 -0.06 -0.08 0.09 -0.28 0.06 -0.01 -0.20 0.22 -0.17 7 1 -0.38 0.01 -0.05 -0.07 -0.06 0.00 0.28 0.05 -0.01 8 1 -0.08 0.12 -0.25 -0.26 -0.20 0.01 -0.16 -0.22 0.12 9 6 0.00 0.00 0.12 0.04 0.13 0.00 0.00 0.00 0.03 10 1 0.06 -0.10 0.19 0.14 0.14 0.00 0.18 0.26 -0.14 11 1 -0.06 0.10 0.19 0.14 0.14 0.00 -0.18 -0.26 -0.14 12 1 0.00 0.00 0.09 -0.06 0.25 0.00 0.00 0.00 0.41 13 6 0.00 0.00 -0.19 0.04 -0.19 0.00 0.00 0.00 -0.02 14 1 0.02 -0.15 -0.29 0.08 -0.17 0.00 -0.03 0.02 0.00 15 1 -0.02 0.15 -0.29 0.08 -0.17 0.00 0.03 -0.02 0.00 16 7 0.00 0.00 -0.05 -0.06 -0.06 0.00 0.00 0.00 0.00 17 6 0.00 0.00 -0.02 0.06 -0.16 0.00 0.00 0.00 -0.04 18 7 0.00 0.00 0.27 0.31 0.36 0.00 0.00 0.00 0.05 4 5 6 A A A Frequencies -- 260.6974 262.3889 320.4972 Red. masses -- 1.0471 1.0442 3.0255 Frc consts -- 0.0419 0.0424 0.1831 IR Inten -- 0.0784 0.0584 0.4291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.02 -0.01 0.00 0.03 0.16 0.07 2 1 -0.12 -0.20 -0.14 -0.15 -0.30 -0.21 0.02 0.14 0.09 3 1 0.25 0.01 0.00 0.42 0.02 0.00 0.11 0.29 -0.01 4 1 -0.15 0.16 0.11 -0.20 0.25 0.20 0.01 0.18 0.23 5 6 0.01 0.01 -0.01 0.02 -0.01 0.00 0.03 0.16 -0.07 6 1 0.14 -0.15 0.10 -0.21 0.26 -0.20 0.01 0.18 -0.23 7 1 -0.23 0.00 0.00 0.43 0.02 0.00 0.11 0.29 0.01 8 1 0.11 0.19 -0.13 -0.16 -0.31 0.22 0.02 0.14 -0.09 9 6 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.17 -0.16 0.00 10 1 0.19 0.34 -0.25 0.00 -0.02 0.01 -0.30 -0.18 0.00 11 1 -0.19 -0.35 -0.25 0.01 0.00 0.01 -0.30 -0.18 0.00 12 1 0.00 0.00 0.43 0.00 -0.01 -0.01 -0.01 -0.35 0.00 13 6 0.00 0.00 0.03 -0.01 0.01 0.00 0.04 -0.05 0.00 14 1 0.01 0.03 0.05 -0.03 0.01 0.00 0.13 -0.04 0.00 15 1 -0.02 -0.03 0.05 -0.03 0.01 0.00 0.13 -0.04 0.00 16 7 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.03 0.05 0.00 17 6 0.00 0.00 0.03 -0.01 0.03 0.00 -0.01 -0.21 0.00 18 7 0.00 0.00 -0.01 -0.03 0.00 0.00 0.10 0.01 0.00 7 8 9 A A A Frequencies -- 330.0758 359.4991 402.9856 Red. masses -- 3.8689 2.0301 3.5328 Frc consts -- 0.2484 0.1546 0.3380 IR Inten -- 0.0359 0.1155 0.3343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.03 0.04 0.13 0.02 0.00 0.17 -0.01 -0.02 2 1 -0.25 -0.20 0.06 0.17 0.09 -0.09 0.25 0.13 -0.18 3 1 -0.08 -0.04 0.05 0.20 0.04 0.00 0.23 -0.04 0.00 4 1 -0.28 0.12 -0.01 0.18 -0.03 0.12 0.27 -0.13 0.09 5 6 0.15 0.03 0.04 -0.13 -0.03 0.00 0.17 -0.01 0.02 6 1 0.28 -0.12 -0.01 -0.18 0.03 0.12 0.27 -0.13 -0.09 7 1 0.08 0.04 0.05 -0.20 -0.04 0.00 0.23 -0.04 0.00 8 1 0.25 0.20 0.06 -0.17 -0.09 -0.09 0.25 0.13 0.18 9 6 0.00 0.00 0.06 0.00 0.00 -0.14 0.02 0.17 0.00 10 1 0.02 -0.02 0.08 -0.12 0.02 -0.16 0.15 0.18 0.00 11 1 -0.02 0.02 0.08 0.12 -0.02 -0.16 0.15 0.18 0.00 12 1 0.00 0.00 0.07 0.00 0.00 -0.24 -0.11 0.32 0.00 13 6 0.00 0.00 -0.02 0.00 0.00 0.15 -0.11 -0.08 0.00 14 1 -0.28 0.22 0.17 -0.08 0.31 0.38 -0.02 -0.06 0.00 15 1 0.27 -0.22 0.17 0.08 -0.31 0.38 -0.02 -0.06 0.00 16 7 0.00 0.00 0.04 0.00 0.00 -0.01 -0.07 0.01 0.00 17 6 0.00 0.00 -0.42 0.00 0.00 -0.10 -0.22 -0.23 0.00 18 7 0.00 0.00 0.16 0.00 0.00 0.06 -0.07 0.09 0.00 10 11 12 A A A Frequencies -- 433.5719 440.1457 564.0003 Red. masses -- 2.6064 2.2680 3.8748 Frc consts -- 0.2887 0.2589 0.7262 IR Inten -- 0.9935 0.0281 1.9954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.18 0.03 -0.15 0.08 -0.05 0.02 -0.06 2 1 -0.01 0.05 0.37 0.04 -0.14 -0.04 -0.15 -0.14 0.10 3 1 -0.06 0.29 0.00 0.05 -0.28 0.18 -0.17 -0.05 -0.02 4 1 -0.03 0.07 0.31 0.04 -0.16 -0.01 -0.16 0.16 -0.31 5 6 -0.01 0.05 -0.18 -0.03 0.15 0.08 -0.05 0.02 0.06 6 1 -0.03 0.07 -0.31 -0.04 0.16 -0.01 -0.16 0.16 0.31 7 1 -0.06 0.29 0.00 -0.05 0.28 0.18 -0.17 -0.05 0.02 8 1 -0.01 0.05 -0.37 -0.04 0.14 -0.04 -0.15 -0.14 -0.10 9 6 0.16 -0.01 0.00 0.00 0.00 -0.14 0.22 -0.15 0.00 10 1 0.26 0.01 -0.01 -0.20 0.15 -0.26 0.09 -0.16 0.00 11 1 0.26 0.01 0.01 0.20 -0.15 -0.26 0.09 -0.16 0.00 12 1 0.04 0.14 0.00 0.00 0.00 -0.24 0.32 -0.27 0.00 13 6 -0.07 -0.08 0.00 0.00 0.00 -0.08 0.02 0.12 0.00 14 1 -0.14 -0.08 0.01 -0.05 -0.25 -0.25 0.10 0.11 -0.02 15 1 -0.14 -0.08 -0.01 0.05 0.25 -0.25 0.10 0.11 0.02 16 7 0.04 -0.15 0.00 0.00 0.00 0.15 0.19 0.08 0.00 17 6 -0.04 0.06 0.00 0.00 0.00 -0.03 -0.22 -0.19 0.00 18 7 -0.07 0.02 0.00 0.00 0.00 0.00 -0.10 0.10 0.00 13 14 15 A A A Frequencies -- 747.9263 897.3958 912.1659 Red. masses -- 4.1957 3.1940 2.6238 Frc consts -- 1.3828 1.5155 1.2863 IR Inten -- 0.2913 28.4375 18.9648 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 0.02 0.18 -0.25 0.09 0.10 -0.10 0.03 -0.06 0.01 4 1 0.03 0.11 -0.13 0.08 -0.16 0.27 0.03 0.07 -0.15 5 6 -0.01 0.16 0.23 -0.05 0.02 0.05 0.01 -0.13 -0.14 6 1 0.03 0.11 0.13 0.08 -0.16 -0.27 -0.03 -0.07 -0.15 7 1 0.02 0.18 0.25 0.09 0.10 0.10 -0.03 0.06 0.01 8 1 0.00 0.19 0.23 0.05 0.20 0.21 0.02 -0.11 -0.21 9 6 0.13 -0.09 0.00 0.14 -0.13 0.00 0.00 0.00 0.05 10 1 0.13 -0.09 0.00 0.32 -0.07 -0.03 -0.22 0.15 -0.07 11 1 0.13 -0.09 0.00 0.32 -0.07 0.03 0.22 -0.15 -0.07 12 1 0.13 -0.08 0.00 -0.17 0.22 0.00 0.00 0.00 -0.08 13 6 -0.14 -0.27 0.00 0.06 0.25 0.00 0.00 0.00 0.15 14 1 -0.21 -0.25 0.03 0.01 0.19 -0.04 -0.09 -0.47 -0.17 15 1 -0.21 -0.25 -0.03 0.01 0.19 0.04 0.09 0.47 -0.17 16 7 -0.02 -0.04 0.00 -0.23 -0.10 0.00 0.00 0.00 0.20 17 6 0.06 0.10 0.00 0.02 -0.06 0.00 0.00 0.00 -0.07 18 7 0.00 -0.03 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 965.6705 1000.4837 1004.9121 Red. masses -- 2.6682 3.0968 1.5892 Frc consts -- 1.4660 1.8264 0.9456 IR Inten -- 15.9199 17.7663 2.4323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.11 -0.04 0.00 0.01 -0.02 -0.06 0.02 2 1 0.04 0.12 -0.30 0.05 0.14 -0.17 0.07 0.08 0.06 3 1 0.10 -0.25 0.30 0.09 -0.01 0.02 0.06 0.18 -0.15 4 1 0.07 -0.13 0.01 0.08 -0.15 0.17 0.02 -0.12 0.28 5 6 -0.03 -0.02 -0.11 -0.04 0.00 -0.01 0.02 0.06 0.02 6 1 0.07 -0.13 -0.01 0.08 -0.15 -0.17 -0.02 0.12 0.28 7 1 0.10 -0.25 -0.30 0.09 -0.01 -0.02 -0.06 -0.18 -0.15 8 1 0.04 0.12 0.30 0.05 0.14 0.17 -0.07 -0.08 0.06 9 6 0.18 -0.04 0.00 0.03 -0.01 0.00 0.00 0.00 -0.04 10 1 -0.12 -0.07 0.01 -0.08 -0.03 0.01 0.20 -0.14 0.06 11 1 -0.12 -0.07 -0.01 -0.08 -0.03 -0.01 -0.20 0.14 0.06 12 1 0.39 -0.28 0.00 0.13 -0.13 0.00 0.00 0.00 0.11 13 6 -0.12 -0.06 0.00 0.30 -0.15 0.00 0.00 0.00 0.16 14 1 -0.09 -0.01 0.03 0.50 -0.13 0.00 0.11 -0.44 -0.17 15 1 -0.09 -0.01 -0.03 0.50 -0.13 0.00 -0.11 0.44 -0.17 16 7 -0.10 0.21 0.00 -0.08 0.01 0.00 0.00 0.00 -0.09 17 6 0.04 0.01 0.00 -0.08 0.11 0.00 0.00 0.00 -0.08 18 7 0.04 -0.03 0.00 -0.18 0.08 0.00 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 1073.4647 1136.8546 1137.2810 Red. masses -- 1.1934 1.3332 1.3195 Frc consts -- 0.8102 1.0152 1.0056 IR Inten -- 0.0053 1.0632 0.1393 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.04 -0.04 -0.04 -0.04 -0.08 -0.03 -0.03 2 1 0.00 -0.13 0.36 0.06 0.12 0.03 0.08 0.26 -0.16 3 1 -0.11 0.25 -0.27 0.08 0.18 -0.20 0.16 0.13 -0.13 4 1 -0.10 0.12 0.08 0.03 -0.13 0.28 0.08 -0.24 0.37 5 6 -0.04 0.05 -0.04 -0.03 -0.04 0.04 0.09 0.03 -0.04 6 1 0.10 -0.12 0.08 0.02 -0.11 -0.25 -0.08 0.25 0.39 7 1 0.11 -0.26 -0.27 0.06 0.17 0.18 -0.17 -0.14 -0.14 8 1 0.00 0.13 0.36 0.05 0.10 -0.05 -0.09 -0.27 -0.16 9 6 0.00 0.00 0.08 0.04 0.11 0.00 0.00 0.00 0.03 10 1 -0.30 0.23 -0.10 -0.36 -0.02 0.08 -0.06 0.06 -0.02 11 1 0.30 -0.23 -0.10 -0.35 -0.03 -0.08 0.09 -0.06 -0.02 12 1 0.00 0.00 -0.18 0.44 -0.35 0.00 -0.02 0.01 -0.05 13 6 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 -0.07 14 1 0.00 -0.01 0.00 -0.15 0.02 -0.01 -0.27 0.12 0.05 15 1 0.00 0.01 0.00 -0.12 0.01 0.01 0.28 -0.12 0.05 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 -- 1219.9040 1257.7356 1294.7841 Red. masses -- 1.3009 1.8382 1.9650 Frc consts -- 1.1406 1.7133 1.9410 IR Inten -- 0.0164 1.1384 0.3523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.04 -0.06 0.10 0.03 -0.09 -0.05 -0.01 2 1 0.01 0.10 -0.20 -0.06 0.09 -0.35 0.11 0.29 -0.07 3 1 0.09 -0.08 0.11 0.16 -0.27 0.31 0.25 0.13 -0.12 4 1 0.06 -0.12 0.02 0.17 -0.18 -0.12 0.05 -0.22 0.28 5 6 0.04 -0.01 0.04 -0.06 0.10 -0.03 -0.09 -0.05 0.01 6 1 -0.06 0.12 0.01 0.17 -0.18 0.12 0.05 -0.22 -0.28 7 1 -0.09 0.08 0.11 0.16 -0.27 -0.31 0.25 0.13 0.12 8 1 -0.01 -0.10 -0.20 -0.06 0.09 0.35 0.11 0.29 0.07 9 6 0.00 0.00 0.10 -0.04 0.04 0.00 -0.07 -0.07 0.00 10 1 -0.27 0.24 -0.08 -0.02 -0.01 0.03 0.26 0.08 -0.09 11 1 0.27 -0.24 -0.08 -0.02 -0.01 -0.03 0.26 0.08 0.09 12 1 0.00 0.00 -0.19 0.02 -0.03 0.00 -0.28 0.17 0.00 13 6 0.00 0.00 0.01 0.05 0.04 0.00 -0.05 -0.03 0.00 14 1 0.48 0.05 -0.02 -0.23 -0.06 -0.03 0.03 0.05 0.04 15 1 -0.48 -0.05 -0.02 -0.23 -0.06 0.03 0.03 0.05 -0.04 16 7 0.00 0.00 -0.08 0.11 -0.15 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 0.01 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1332.5788 1394.1217 1452.0489 Red. masses -- 1.5057 1.3885 1.1411 Frc consts -- 1.5753 1.5900 1.4176 IR Inten -- 3.3637 8.1326 8.1926 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 -0.19 0.34 3 1 0.01 0.04 -0.09 0.05 0.01 0.01 0.03 -0.33 0.23 4 1 -0.03 0.01 0.16 0.03 -0.04 -0.07 0.15 -0.17 0.33 5 6 0.01 0.01 -0.06 -0.01 0.02 -0.01 0.00 -0.05 -0.05 6 1 0.03 -0.01 0.16 0.03 -0.04 0.07 -0.15 0.17 0.33 7 1 -0.01 -0.04 -0.09 0.05 0.01 -0.01 -0.03 0.33 0.23 8 1 -0.03 -0.05 0.14 -0.02 0.01 0.08 0.13 0.19 0.34 9 6 0.00 0.00 -0.07 -0.02 0.04 0.00 0.00 0.00 0.01 10 1 0.09 -0.17 0.06 0.06 -0.08 0.08 0.01 0.02 -0.01 11 1 -0.09 0.17 0.06 0.06 -0.08 -0.08 0.00 -0.02 -0.01 12 1 0.00 0.00 0.23 0.15 -0.14 0.00 0.00 0.00 -0.04 13 6 0.00 0.00 -0.04 -0.15 0.01 0.00 0.00 0.00 0.00 14 1 0.56 0.20 0.02 0.63 0.18 0.01 -0.03 -0.02 -0.01 15 1 -0.56 -0.20 0.02 0.63 0.18 -0.01 0.03 0.02 0.00 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 -- 1452.7612 1474.4648 1483.6695 Red. masses -- 1.1433 1.0939 1.0427 Frc consts -- 1.4216 1.4012 1.3524 IR Inten -- 8.4505 2.4729 0.1972 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 0.22 0.00 0.00 0.03 -0.13 -0.18 0.13 3 1 -0.01 -0.19 0.12 0.11 0.08 -0.04 0.29 0.17 -0.09 4 1 0.06 -0.06 0.23 0.02 -0.02 -0.15 0.21 -0.26 -0.26 5 6 0.00 0.02 0.04 -0.01 0.00 -0.01 0.02 -0.02 0.02 6 1 0.06 -0.07 -0.23 0.02 -0.02 0.15 -0.21 0.26 -0.26 7 1 -0.01 -0.20 -0.13 0.11 0.08 0.04 -0.29 -0.17 -0.09 8 1 -0.06 -0.10 -0.23 0.00 0.00 -0.03 0.13 0.18 0.13 9 6 -0.07 0.04 0.00 -0.01 0.03 0.00 0.00 0.00 -0.03 10 1 0.42 -0.11 0.12 0.07 -0.21 0.16 -0.24 -0.09 0.03 11 1 0.42 -0.11 -0.12 0.07 -0.21 -0.16 0.24 0.09 0.03 12 1 0.28 -0.36 0.00 -0.01 0.02 0.00 0.00 0.00 0.37 13 6 0.01 0.00 0.00 0.04 -0.07 0.00 0.00 0.00 0.00 14 1 -0.05 -0.05 -0.03 -0.15 0.46 0.38 -0.01 0.00 0.00 15 1 -0.06 -0.05 0.03 -0.15 0.45 -0.38 0.01 0.00 0.00 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 -- 1493.0333 1493.8702 1500.8057 Red. masses -- 1.0674 1.0389 1.1270 Frc consts -- 1.4018 1.3659 1.4956 IR Inten -- 3.7542 0.2073 1.9296 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 -0.03 -0.02 -0.01 0.00 -0.04 0.04 2 1 -0.05 -0.10 -0.28 0.15 0.27 0.33 0.17 0.26 -0.20 3 1 -0.19 0.18 -0.13 0.41 -0.09 0.08 -0.02 0.12 -0.08 4 1 0.03 -0.03 -0.05 -0.11 0.11 -0.22 -0.21 0.23 -0.19 5 6 0.02 0.00 -0.03 0.03 0.02 -0.01 0.00 -0.04 -0.04 6 1 0.03 -0.03 0.05 0.11 -0.11 -0.22 -0.21 0.23 0.19 7 1 -0.20 0.18 0.13 -0.41 0.09 0.08 -0.02 0.12 0.08 8 1 -0.05 -0.11 0.29 -0.15 -0.27 0.32 0.17 0.26 0.20 9 6 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.04 0.04 0.00 10 1 0.19 0.33 -0.23 0.13 0.04 -0.02 0.21 -0.23 0.20 11 1 0.19 0.33 0.22 -0.13 -0.05 -0.02 0.21 -0.23 -0.20 12 1 0.26 -0.34 0.00 0.00 0.00 -0.20 0.09 -0.11 0.00 13 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.03 0.00 14 1 -0.06 0.11 0.09 -0.02 -0.01 0.00 -0.05 -0.19 -0.14 15 1 -0.06 0.11 -0.09 0.02 0.01 0.00 -0.05 -0.19 0.14 16 7 0.00 -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 -- 1517.6197 1519.7930 1531.3742 Red. masses -- 1.0537 1.0575 1.0576 Frc consts -- 1.4299 1.4392 1.4613 IR Inten -- 35.2300 47.1276 61.6101 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 0.13 0.20 0.02 -0.12 -0.18 0.14 0.14 0.25 0.27 3 1 -0.04 -0.17 0.11 0.30 0.24 -0.14 0.31 -0.13 0.10 4 1 -0.17 0.19 0.10 0.20 -0.24 -0.33 -0.13 0.15 -0.18 5 6 0.00 0.02 -0.01 -0.02 0.00 -0.02 -0.02 -0.01 0.01 6 1 0.17 -0.19 0.10 0.20 -0.24 0.33 -0.13 0.15 0.18 7 1 0.04 0.17 0.11 0.30 0.24 0.14 0.31 -0.13 -0.10 8 1 -0.13 -0.20 0.02 -0.12 -0.18 -0.14 0.14 0.25 -0.27 9 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.01 -0.02 0.00 10 1 -0.39 -0.11 0.04 0.05 -0.03 0.02 0.02 0.28 -0.20 11 1 0.39 0.11 0.04 0.06 -0.03 -0.02 0.02 0.28 0.20 12 1 0.00 0.00 0.55 0.04 -0.04 0.00 0.15 -0.18 0.00 13 6 0.00 0.00 0.01 0.00 0.02 0.00 0.01 0.00 0.00 14 1 -0.07 -0.02 0.00 -0.01 -0.18 -0.14 0.00 0.05 0.04 15 1 0.07 0.02 0.00 -0.01 -0.18 0.14 0.00 0.05 -0.04 16 7 0.00 0.00 -0.05 -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 -- 2445.6273 3101.3801 3104.1863 Red. masses -- 12.6246 1.0345 1.0303 Frc consts -- 44.4887 5.8626 5.8492 IR Inten -- 7.4886 0.4798 0.4102 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 0.00 0.02 -0.03 2 1 0.00 0.00 0.00 -0.09 0.05 0.00 0.34 -0.20 -0.01 3 1 0.00 0.00 0.00 0.01 -0.08 -0.10 -0.02 0.26 0.34 4 1 0.00 0.00 0.00 0.09 0.07 0.00 -0.31 -0.25 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.03 6 1 0.00 0.00 0.00 0.09 0.07 0.00 0.31 0.25 -0.01 7 1 0.00 0.00 0.00 0.01 -0.08 0.10 0.02 -0.26 0.34 8 1 0.00 0.00 0.00 -0.09 0.05 0.00 -0.34 0.20 -0.01 9 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.30 0.43 0.00 -0.01 -0.01 11 1 0.00 0.00 0.00 -0.01 0.30 -0.43 0.00 0.01 -0.01 12 1 0.00 0.00 0.00 -0.36 -0.32 0.00 0.00 0.00 0.00 13 6 -0.09 0.05 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 14 1 -0.04 0.03 0.01 0.03 -0.14 0.21 0.00 0.01 -0.01 15 1 -0.04 0.03 -0.01 0.03 -0.14 -0.21 0.00 0.00 0.00 16 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.72 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.53 0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3104.6241 3110.9306 3160.8245 Red. masses -- 1.0490 1.0376 1.1088 Frc consts -- 5.9574 5.9167 6.5269 IR Inten -- 0.3289 0.2945 2.1163 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 2 1 0.19 -0.11 0.00 -0.27 0.15 0.00 -0.01 0.01 0.00 3 1 -0.01 0.15 0.20 0.02 -0.20 -0.27 0.00 0.01 0.01 4 1 -0.17 -0.14 -0.01 0.24 0.19 0.01 0.01 0.01 0.00 5 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 6 1 -0.17 -0.14 0.01 0.24 0.19 -0.01 -0.01 -0.01 0.00 7 1 -0.01 0.15 -0.20 0.02 -0.20 0.27 0.00 -0.01 0.01 8 1 0.18 -0.11 0.00 -0.27 0.15 0.00 0.01 -0.01 0.00 9 6 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.05 -0.08 0.01 -0.15 -0.22 0.00 0.02 0.02 11 1 0.00 -0.05 0.08 0.01 -0.15 0.22 0.00 -0.02 0.02 12 1 0.07 0.07 0.00 0.18 0.16 0.00 0.00 0.00 0.00 13 6 -0.01 0.05 0.00 0.00 0.03 0.00 0.00 0.00 0.10 14 1 0.06 -0.32 0.47 0.03 -0.18 0.26 -0.08 0.40 -0.57 15 1 0.06 -0.32 -0.47 0.03 -0.18 -0.26 0.08 -0.40 -0.57 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 -- 3203.4571 3206.6277 3207.5768 Red. masses -- 1.1093 1.1098 1.1091 Frc consts -- 6.7069 6.7236 6.7233 IR Inten -- 0.0130 0.0670 0.1365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.01 0.04 0.03 -0.01 -0.05 -0.03 2 1 0.10 -0.05 0.00 0.10 -0.05 0.00 -0.14 0.07 0.00 3 1 0.02 -0.15 -0.20 0.02 -0.23 -0.31 -0.03 0.29 0.39 4 1 -0.14 -0.11 0.00 -0.25 -0.20 -0.01 0.28 0.22 0.01 5 6 0.00 -0.03 0.02 0.01 0.04 -0.03 0.01 0.05 -0.03 6 1 0.14 0.11 0.00 -0.24 -0.19 0.01 -0.29 -0.23 0.01 7 1 -0.02 0.15 -0.20 0.02 -0.22 0.30 0.03 -0.29 0.39 8 1 -0.10 0.05 0.00 0.09 -0.04 0.00 0.14 -0.07 0.00 9 6 0.00 0.00 -0.09 -0.04 -0.06 0.00 0.00 0.00 -0.04 10 1 -0.02 0.36 0.51 -0.01 0.14 0.22 -0.01 0.19 0.27 11 1 0.02 -0.36 0.51 -0.01 0.14 -0.23 0.01 -0.18 0.26 12 1 0.00 0.00 -0.01 0.44 0.39 0.00 0.01 0.01 -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 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 15 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.03 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 -- 3211.1931 3212.1608 3216.2565 Red. masses -- 1.1089 1.1098 1.1091 Frc consts -- 6.7369 6.7466 6.7597 IR Inten -- 0.0487 0.0021 0.3045 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 -0.25 0.14 0.00 -0.47 0.27 0.01 0.44 -0.26 -0.01 3 1 -0.02 0.24 0.32 0.00 0.07 0.09 -0.01 -0.02 -0.03 4 1 0.13 0.10 0.00 -0.32 -0.27 -0.02 0.36 0.30 0.02 5 6 0.01 -0.04 0.03 -0.07 0.01 -0.01 -0.07 0.00 0.00 6 1 0.15 0.11 0.00 0.32 0.27 -0.02 0.35 0.29 -0.02 7 1 -0.02 0.24 -0.32 0.00 -0.08 0.10 -0.01 -0.02 0.03 8 1 -0.24 0.13 0.00 0.49 -0.28 0.01 0.43 -0.25 0.01 9 6 -0.03 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 10 1 -0.01 0.14 0.22 0.00 0.01 0.02 0.00 0.04 0.07 11 1 -0.01 0.14 -0.22 0.00 -0.02 0.02 0.00 0.04 -0.07 12 1 0.42 0.37 0.00 0.00 0.00 0.00 0.15 0.13 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 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 ------------------- - 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 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 -- 401.964811027.961591037.33058 X 1.00000 -0.00297 0.00000 Y 0.00297 1.00000 0.00004 Z 0.00000 -0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21548 0.08426 0.08350 Rotational constants (GHZ): 4.48980 1.75565 1.73979 Zero-point vibrational energy 426174.2 (Joules/Mol) 101.85809 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.01 150.10 251.71 375.08 377.52 (Kelvin) 461.12 474.90 517.24 579.81 623.81 633.27 811.47 1076.10 1291.15 1312.40 1389.38 1439.47 1445.84 1544.47 1635.68 1636.29 1755.17 1809.60 1862.90 1917.28 2005.83 2089.17 2090.20 2121.42 2134.67 2148.14 2149.34 2159.32 2183.51 2186.64 2203.30 3518.71 4462.19 4466.23 4466.86 4475.93 4547.72 4609.05 4613.62 4614.98 4620.18 4621.58 4627.47 Zero-point correction= 0.162321 (Hartree/Particle) Thermal correction to Energy= 0.170989 Thermal correction to Enthalpy= 0.171933 Thermal correction to Gibbs Free Energy= 0.128588 Sum of electronic and zero-point Energies= -306.231236 Sum of electronic and thermal Energies= -306.222568 Sum of electronic and thermal Enthalpies= -306.221624 Sum of electronic and thermal Free Energies= -306.264969 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.297 30.637 91.227 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.552 Vibrational 105.520 24.675 23.985 Vibration 1 0.593 1.986 6.835 Vibration 2 0.605 1.946 3.372 Vibration 3 0.627 1.873 2.382 Vibration 4 0.669 1.745 1.657 Vibration 5 0.670 1.742 1.646 Vibration 6 0.706 1.634 1.308 Vibration 7 0.713 1.615 1.260 Vibration 8 0.734 1.556 1.124 Vibration 9 0.768 1.464 0.952 Vibration 10 0.794 1.397 0.847 Vibration 11 0.800 1.383 0.826 Vibration 12 0.920 1.109 0.516 Q Log10(Q) Ln(Q) Total Bot 0.714082D-59 -59.146252 -136.189278 Total V=0 0.328214D+16 15.516157 35.727273 Vib (Bot) 0.785862D-72 -72.104654 -166.027101 Vib (Bot) 1 0.114591D+02 1.059152 2.438787 Vib (Bot) 2 0.196559D+01 0.293492 0.675790 Vib (Bot) 3 0.115005D+01 0.060719 0.139810 Vib (Bot) 4 0.744791D+00 -0.127966 -0.294652 Vib (Bot) 5 0.739371D+00 -0.131138 -0.301956 Vib (Bot) 6 0.586360D+00 -0.231836 -0.533822 Vib (Bot) 7 0.566045D+00 -0.247149 -0.569082 Vib (Bot) 8 0.510020D+00 -0.292413 -0.673305 Vib (Bot) 9 0.441321D+00 -0.355245 -0.817983 Vib (Bot) 10 0.400746D+00 -0.397131 -0.914428 Vib (Bot) 11 0.392713D+00 -0.405924 -0.934675 Vib (Bot) 12 0.274497D+00 -0.561462 -1.292815 Vib (V=0) 0.361206D+03 2.557755 5.889449 Vib (V=0) 1 0.119700D+02 1.078095 2.482406 Vib (V=0) 2 0.252818D+01 0.402809 0.927501 Vib (V=0) 3 0.175404D+01 0.244040 0.561924 Vib (V=0) 4 0.139706D+01 0.145215 0.334369 Vib (V=0) 5 0.139256D+01 0.143815 0.331146 Vib (V=0) 6 0.127060D+01 0.104007 0.239486 Vib (V=0) 7 0.125525D+01 0.098731 0.227337 Vib (V=0) 8 0.121423D+01 0.084300 0.194108 Vib (V=0) 9 0.116691D+01 0.067036 0.154356 Vib (V=0) 10 0.114078D+01 0.057201 0.131711 Vib (V=0) 11 0.113579D+01 0.055297 0.127325 Vib (V=0) 12 0.107039D+01 0.029543 0.068026 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234362D+06 5.369887 12.364623 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034237 0.000045557 0.000209031 2 1 -0.001005383 -0.000426110 0.000048665 3 1 0.000084634 0.000615262 -0.000834809 4 1 0.000845273 -0.000683905 0.000009828 5 6 -0.000034400 0.000035131 -0.000218776 6 1 0.000829748 -0.000677469 -0.000013093 7 1 0.000086117 0.000624939 0.000846536 8 1 -0.000999070 -0.000428627 -0.000048877 9 6 -0.000181942 -0.000102228 0.000004885 10 1 0.000046109 0.000590845 -0.000871113 11 1 0.000047638 0.000588968 0.000869341 12 1 0.000850432 -0.000734783 0.000000020 13 6 0.001202573 0.000404322 -0.000002367 14 1 0.000347495 0.000713566 0.001005122 15 1 0.000341013 0.000718481 -0.001006909 16 7 -0.000060122 0.000017020 -0.000003052 17 6 0.015706882 0.008357600 0.000015132 18 7 -0.018072760 -0.009658570 -0.000009564 ------------------------------------------------------------------- Cartesian Forces: Max 0.018072760 RMS 0.003731482 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 --- -0.00020 0.00146 0.00214 0.00282 0.00332 Eigenvalues --- 0.00984 0.01127 0.01467 0.01690 0.02187 Eigenvalues --- 0.02323 0.05324 0.06329 0.06383 0.06531 Eigenvalues --- 0.06726 0.06862 0.07398 0.07998 0.08301 Eigenvalues --- 0.10104 0.10813 0.10996 0.11001 0.11727 Eigenvalues --- 0.12694 0.12746 0.15173 0.18528 0.19381 Eigenvalues --- 0.19833 0.23100 0.40169 0.42504 0.42788 Eigenvalues --- 0.56291 0.62957 0.66036 0.66253 0.76879 Eigenvalues --- 0.78509 0.83877 0.87972 0.90952 0.92177 Eigenvalues --- 0.94094 0.94680 2.88924 Eigenvalue 1 is -2.00D-04 should be greater than 0.000000 Eigenvector: Z18 X3 X7 Z15 Z14 1 0.47228 0.32990 -0.32984 -0.29667 -0.29646 Z8 Z2 Z13 Y14 Y15 1 -0.22894 -0.22885 -0.17687 0.16188 -0.16150 Angle between quadratic step and forces= 85.16 degrees. Linear search not attempted -- first point. TrRot= 0.003029 -0.007556 -0.000116 0.002153 -0.000057 0.002153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.12487 -0.00003 0.00000 -0.02535 -0.01505 1.10982 Y1 -1.67373 0.00005 0.00000 0.01403 0.01122 -1.66251 Z1 -2.33737 0.00021 0.00000 -0.00173 -0.00179 -2.33916 X2 -0.65127 -0.00101 0.00000 -0.04779 -0.03315 -0.68442 Y2 -2.70980 -0.00043 0.00000 0.04720 0.03666 -2.67314 Z2 -2.33010 0.00005 0.00000 -0.00829 -0.00845 -2.33855 X3 1.24171 0.00008 0.00000 0.00588 0.01110 1.25281 Y3 -0.47012 0.00062 0.00000 0.01310 0.01092 -0.45919 Z3 -4.00225 -0.00083 0.00000 -0.00383 -0.00387 -4.00613 X4 2.70976 0.00085 0.00000 -0.04699 -0.03094 2.67882 Y4 -2.98337 -0.00068 0.00000 -0.01642 -0.01248 -2.99585 Z4 -2.30004 0.00001 0.00000 0.00799 0.00803 -2.29201 X5 1.12518 -0.00003 0.00000 -0.02476 -0.01472 1.11045 Y5 -1.67615 0.00004 0.00000 0.01415 0.01134 -1.66481 Z5 2.33570 -0.00022 0.00000 0.00213 0.00208 2.33778 X6 2.71017 0.00083 0.00000 -0.04694 -0.03114 2.67903 Y6 -2.98569 -0.00068 0.00000 -0.01685 -0.01291 -2.99861 Z6 2.29689 -0.00001 0.00000 -0.00838 -0.00834 2.28856 X7 1.24213 0.00009 0.00000 0.00772 0.01249 1.25462 Y7 -0.47429 0.00062 0.00000 0.01327 0.01110 -0.46319 Z7 4.00179 0.00085 0.00000 0.00415 0.00411 4.00589 X8 -0.65098 -0.00100 0.00000 -0.04751 -0.03314 -0.68412 Y8 -2.71221 -0.00043 0.00000 0.04784 0.03730 -2.67490 Z8 2.32754 -0.00005 0.00000 0.00961 0.00946 2.33699 X9 3.71594 -0.00018 0.00000 0.01312 0.01005 3.72600 Y9 1.42068 -0.00010 0.00000 -0.01334 -0.00485 1.41583 Z9 0.00058 0.00000 0.00000 -0.00024 -0.00015 0.00044 X10 3.80261 0.00005 0.00000 0.02827 0.02025 3.82286 Y10 2.59427 0.00059 0.00000 -0.01377 -0.00486 2.58941 Z10 -1.68730 -0.00087 0.00000 -0.00331 -0.00321 -1.69051 X11 3.80276 0.00005 0.00000 0.02855 0.02034 3.82310 Y11 2.59260 0.00059 0.00000 -0.01325 -0.00434 2.58826 Z11 1.68963 0.00087 0.00000 0.00243 0.00254 1.69217 X12 5.27104 0.00085 0.00000 -0.00243 0.00038 5.27143 Y12 0.07555 -0.00073 0.00000 -0.03625 -0.02112 0.05443 Z12 -0.00016 0.00000 0.00000 -0.00017 0.00002 -0.00014 X13 -0.89913 0.00120 0.00000 0.00608 0.00089 -0.89824 Y13 1.87142 0.00040 0.00000 0.03946 0.02804 1.89946 Z13 0.00105 0.00000 0.00000 0.00056 0.00039 0.00144 X14 -0.69511 0.00035 0.00000 0.01609 0.00571 -0.68940 Y14 3.05587 0.00071 0.00000 0.03774 0.02723 3.08310 Z14 1.67790 0.00101 0.00000 0.00460 0.00445 1.68235 X15 -0.69478 0.00034 0.00000 0.01592 0.00572 -0.68906 Y15 3.05785 0.00072 0.00000 0.03847 0.02796 3.08581 Z15 -1.67435 -0.00101 0.00000 -0.00301 -0.00317 -1.67752 X16 1.26103 -0.00006 0.00000 -0.00648 -0.00338 1.25765 Y16 -0.03466 0.00002 0.00000 0.01547 0.01332 -0.02134 Z16 0.00001 0.00000 0.00000 0.00015 0.00010 0.00011 X17 -3.36080 0.01571 0.00000 0.00718 0.00739 -3.35341 Y17 0.64242 0.00836 0.00000 0.02088 -0.00112 0.64130 Z17 0.00017 0.00002 0.00000 0.00010 -0.00021 -0.00003 X18 -5.30737 -0.01807 0.00000 0.06217 0.06720 -5.24018 Y18 -0.32941 -0.00966 0.00000 -0.12328 -0.15341 -0.48282 Z18 -0.00005 -0.00001 0.00000 -0.00159 -0.00200 -0.00205 Item Value Threshold Converged? 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,0.00965857,0.00000956\\\@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 11 minutes 24.7 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 16 21:09:20 2013.