Entering Link 1 = C:\G09W\l1.exe PID= 4740. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 02-Nov-2012 ****************************************** %chk=H:\3rdyearlab\Module 3\boat_guess\boat_guess_631g_1.chk --------------------------------------------------- # freq rb3lyp/6-31g(d) scrf=check geom=connectivity --------------------------------------------------- 1/10=4,30=1,38=1,40=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,116=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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.0702 1.20646 0.17819 C 1.39008 -0.00005 -0.4137 C 1.07025 -1.20643 0.17839 C -1.0703 -1.2064 0.17835 C -1.39008 0.00002 -0.4137 C -1.07015 1.20649 0.17823 H 1.2772 2.12385 -0.3403 H 1.56839 -0.00017 -1.47518 H -1.56839 -0.00006 -1.47518 H -1.09564 1.28121 1.24955 H -1.27713 2.12391 -0.34021 H 1.09572 1.28123 1.2495 H 1.27591 -2.12365 -0.34098 H 1.09644 -1.28162 1.24965 H -1.09652 -1.28163 1.24961 H -1.27598 -2.12359 -0.34107 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 1.070199 1.206458 0.178191 2 6 0 1.390077 -0.000047 -0.413697 3 6 0 1.070253 -1.206429 0.178390 4 6 0 -1.070303 -1.206398 0.178352 5 6 0 -1.390077 0.000017 -0.413698 6 6 0 -1.070149 1.206488 0.178230 7 1 0 1.277195 2.123852 -0.340299 8 1 0 1.568394 -0.000166 -1.475178 9 1 0 -1.568393 -0.000059 -1.475179 10 1 0 -1.095641 1.281207 1.249545 11 1 0 -1.277133 2.123912 -0.340211 12 1 0 1.095724 1.281228 1.249502 13 1 0 1.275913 -2.123654 -0.340984 14 1 0 1.096436 -1.281618 1.249654 15 1 0 -1.096517 -1.281633 1.249612 16 1 0 -1.275979 -2.123595 -0.341067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381415 0.000000 3 C 2.412887 1.381381 0.000000 4 C 3.225465 2.803440 2.140556 0.000000 5 C 2.803353 2.780154 2.803445 1.381382 0.000000 6 C 2.140348 2.803358 3.225444 2.412886 1.381414 7 H 1.073914 2.128162 3.376779 4.107349 3.410338 8 H 2.106601 1.076355 2.106538 3.339443 3.143133 9 H 3.339384 3.143134 3.339472 2.106541 1.076355 10 H 2.417489 3.253734 3.467969 2.708557 2.120028 11 H 2.573020 3.410369 4.107353 3.376782 2.128166 12 H 1.074220 2.120033 2.708573 3.468043 3.253758 13 H 3.376612 2.127916 1.073940 2.572119 3.409217 14 H 2.709104 2.120233 1.074218 2.418286 3.254547 15 H 3.468890 3.254568 2.418277 1.074218 2.120236 16 H 4.106510 3.409191 2.572126 1.073940 2.127914 6 7 8 9 10 6 C 0.000000 7 H 2.573025 0.000000 8 H 3.339413 2.425736 0.000000 9 H 2.106600 3.727777 3.136787 0.000000 10 H 1.074221 2.977920 4.020338 3.047829 0.000000 11 H 1.073914 2.554328 3.727852 2.425746 1.808429 12 H 2.417482 1.808428 3.047830 4.020337 2.191366 13 H 4.106511 4.247506 2.425107 3.726410 4.443775 14 H 3.468820 3.762692 3.047881 4.020998 3.372429 15 H 2.709114 4.445183 4.020993 3.047882 2.562840 16 H 3.376608 4.955754 3.726341 2.425102 3.762346 11 12 13 14 15 11 H 0.000000 12 H 2.977878 0.000000 13 H 4.955791 3.762358 0.000000 14 H 4.445126 2.562847 1.808692 0.000000 15 H 3.762698 3.372563 2.977821 2.192953 0.000000 16 H 4.247507 4.443839 2.551891 2.977863 1.808691 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.070199 1.206458 0.178191 2 6 0 1.390077 -0.000047 -0.413697 3 6 0 1.070253 -1.206429 0.178390 4 6 0 -1.070303 -1.206398 0.178352 5 6 0 -1.390077 0.000017 -0.413698 6 6 0 -1.070149 1.206488 0.178230 7 1 0 1.277195 2.123852 -0.340299 8 1 0 1.568394 -0.000166 -1.475178 9 1 0 -1.568393 -0.000059 -1.475179 10 1 0 -1.095641 1.281207 1.249545 11 1 0 -1.277133 2.123912 -0.340211 12 1 0 1.095724 1.281228 1.249502 13 1 0 1.275913 -2.123654 -0.340984 14 1 0 1.096436 -1.281618 1.249654 15 1 0 -1.096517 -1.281633 1.249612 16 1 0 -1.275978 -2.123595 -0.341067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348754 3.7574314 2.3794743 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8169063224 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) 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) 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=19757435. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540475710 A.U. after 12 cycles Convg = 0.7475D-08 -V/T = 2.0087 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D+02 7.58D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.17D+01 7.43D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.10D-02 7.34D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.61D-05 2.75D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.57D-08 5.60D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.43D-11 1.58D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.74D-14 4.02D-08. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 67.12 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17904 -10.17904 -10.17904 -10.17903 -10.16593 Alpha occ. eigenvalues -- -10.16591 -0.80356 -0.75962 -0.69097 -0.63898 Alpha occ. eigenvalues -- -0.56781 -0.52635 -0.48255 -0.45116 -0.43957 Alpha occ. eigenvalues -- -0.39946 -0.38161 -0.37377 -0.35304 -0.34421 Alpha occ. eigenvalues -- -0.33462 -0.23458 -0.20697 Alpha virt. eigenvalues -- 0.00102 0.02210 0.09752 0.11809 0.13195 Alpha virt. eigenvalues -- 0.14512 0.14691 0.17900 0.18962 0.19809 Alpha virt. eigenvalues -- 0.20294 0.23940 0.24198 0.26943 0.33067 Alpha virt. eigenvalues -- 0.36954 0.41465 0.48181 0.50546 0.54233 Alpha virt. eigenvalues -- 0.55700 0.55979 0.57933 0.61234 0.62064 Alpha virt. eigenvalues -- 0.64051 0.65001 0.67851 0.72201 0.74154 Alpha virt. eigenvalues -- 0.78739 0.80558 0.84658 0.86297 0.88312 Alpha virt. eigenvalues -- 0.88551 0.89231 0.90480 0.91757 0.93643 Alpha virt. eigenvalues -- 0.95241 0.96986 0.99362 1.02559 1.13129 Alpha virt. eigenvalues -- 1.15345 1.22136 1.24533 1.29306 1.42471 Alpha virt. eigenvalues -- 1.52166 1.55513 1.56326 1.63341 1.66356 Alpha virt. eigenvalues -- 1.73483 1.77644 1.82364 1.86842 1.91851 Alpha virt. eigenvalues -- 1.97177 2.03285 2.05910 2.07535 2.10038 Alpha virt. eigenvalues -- 2.10189 2.17857 2.19783 2.27063 2.27192 Alpha virt. eigenvalues -- 2.32423 2.33695 2.38858 2.52149 2.53135 Alpha virt. eigenvalues -- 2.59514 2.61015 2.77416 2.82976 2.87310 Alpha virt. eigenvalues -- 2.92581 4.14221 4.27747 4.31838 4.40345 Alpha virt. eigenvalues -- 4.43184 4.54708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096371 0.575895 -0.041940 -0.025112 -0.029017 0.108921 2 C 0.575895 4.717777 0.575918 -0.029027 -0.049992 -0.029018 3 C -0.041940 0.575918 5.096462 0.108764 -0.029028 -0.025111 4 C -0.025112 -0.029027 0.108764 5.096466 0.575916 -0.041940 5 C -0.029017 -0.049992 -0.029028 0.575916 4.717776 0.575897 6 C 0.108921 -0.029018 -0.025111 -0.041940 0.575897 5.096367 7 H 0.366575 -0.025934 0.005722 0.000256 0.000408 -0.008841 8 H -0.056225 0.380601 -0.056218 0.000439 -0.001399 0.000432 9 H 0.000432 -0.001399 0.000439 -0.056218 0.380601 -0.056225 10 H -0.014712 -0.001682 0.001412 -0.009734 -0.035293 0.372687 11 H -0.008841 0.000408 0.000256 0.005722 -0.025934 0.366576 12 H 0.372687 -0.035292 -0.009734 0.001412 -0.001682 -0.014712 13 H 0.005722 -0.025951 0.366576 -0.008845 0.000408 0.000256 14 H -0.009736 -0.035260 0.372700 -0.014660 -0.001677 0.001405 15 H 0.001405 -0.001677 -0.014660 0.372700 -0.035259 -0.009736 16 H 0.000256 0.000408 -0.008844 0.366576 -0.025951 0.005722 7 8 9 10 11 12 1 C 0.366575 -0.056225 0.000432 -0.014712 -0.008841 0.372687 2 C -0.025934 0.380601 -0.001399 -0.001682 0.000408 -0.035292 3 C 0.005722 -0.056218 0.000439 0.001412 0.000256 -0.009734 4 C 0.000256 0.000439 -0.056218 -0.009734 0.005722 0.001412 5 C 0.000408 -0.001399 0.380601 -0.035293 -0.025934 -0.001682 6 C -0.008841 0.000432 -0.056225 0.372687 0.366576 -0.014712 7 H 0.567307 -0.007528 0.000077 0.001115 -0.002158 -0.042062 8 H -0.007528 0.619707 -0.000457 -0.000072 0.000077 0.006189 9 H 0.000077 -0.000457 0.619707 0.006189 -0.007527 -0.000072 10 H 0.001115 -0.000072 0.006189 0.574966 -0.042062 -0.005142 11 H -0.002158 0.000077 -0.007527 -0.042062 0.567306 0.001115 12 H -0.042062 0.006189 -0.000072 -0.005142 0.001115 0.574964 13 H -0.000240 -0.007540 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000054 0.006186 -0.000072 -0.000226 -0.000011 0.005320 15 H -0.000011 -0.000072 0.006186 0.005320 -0.000054 -0.000226 16 H -0.000002 0.000077 -0.007540 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005722 -0.009736 0.001405 0.000256 2 C -0.025951 -0.035260 -0.001677 0.000408 3 C 0.366576 0.372700 -0.014660 -0.008844 4 C -0.008845 -0.014660 0.372700 0.366576 5 C 0.000408 -0.001677 -0.035259 -0.025951 6 C 0.000256 0.001405 -0.009736 0.005722 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007540 0.006186 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006186 -0.007540 10 H -0.000011 -0.000226 0.005320 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000054 0.005320 -0.000226 -0.000011 13 H 0.567330 -0.042045 0.001112 -0.002165 14 H -0.042045 0.574811 -0.005130 0.001112 15 H 0.001112 -0.005130 0.574809 -0.042045 16 H -0.002165 0.001112 -0.042045 0.567330 Mulliken atomic charges: 1 1 C -0.342683 2 C -0.015776 3 C -0.342714 4 C -0.342716 5 C -0.015776 6 C -0.342681 7 H 0.145368 8 H 0.115802 9 H 0.115802 10 H 0.147297 11 H 0.145368 12 H 0.147298 13 H 0.145370 14 H 0.147335 15 H 0.147336 16 H 0.145370 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050017 2 C 0.100026 3 C -0.050008 4 C -0.050010 5 C 0.100026 6 C -0.050016 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.077566 2 C -0.133458 3 C 0.077419 4 C 0.077413 5 C -0.133458 6 C 0.077571 7 H -0.004874 8 H 0.007389 9 H 0.007389 10 H -0.009653 11 H -0.004872 12 H -0.009652 13 H -0.004835 14 H -0.009555 15 H -0.009554 16 H -0.004836 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.063041 2 C -0.126070 3 C 0.063029 4 C 0.063023 5 C -0.126069 6 C 0.063046 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 585.6645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0566 Tot= 0.0566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6406 YY= -35.5373 ZZ= -35.4737 XY= 0.0001 XZ= 0.0000 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7568 YY= 2.3466 ZZ= 2.4102 XY= 0.0001 XZ= 0.0000 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0035 ZZZ= 1.1680 XYY= 0.0000 XXY= 0.0087 XXZ= -2.1755 XZZ= 0.0000 YZZ= -0.0056 YYZ= -1.5936 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.4933 YYYY= -312.0265 ZZZZ= -93.7656 XXXY= 0.0006 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0063 ZZZX= 0.0000 ZZZY= -0.0022 XXYY= -115.8890 XXZZ= -75.5441 YYZZ= -68.7162 XXYZ= -0.0072 YYXZ= 0.0000 ZZXY= 0.0003 N-N= 2.288169063224D+02 E-N=-1.000053863841D+03 KE= 2.325255335672D+02 Exact polarizability: 69.282 0.000 78.161 0.000 0.000 53.908 Approx polarizability: 117.771 0.001 133.423 0.000 -0.007 79.710 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 --- -574.7087 -147.3649 -122.0639 -114.6083 -90.5738 -0.0008 Low frequencies --- -0.0008 -0.0005 285.7742 ****** 2 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -574.7082 -114.2723 285.7742 Red. masses -- 9.0150 2.0702 7.6959 Frc consts -- 1.7543 0.0159 0.3703 IR Inten -- 0.3119 0.0000 0.5212 Atom AN X Y Z X Y Z X Y Z 1 6 0.42 -0.03 -0.02 -0.01 -0.04 0.15 0.38 0.01 0.02 2 6 0.00 0.06 0.00 0.00 0.04 0.00 0.10 0.00 -0.05 3 6 -0.42 -0.03 0.02 0.01 -0.04 -0.15 0.38 -0.01 0.02 4 6 0.42 -0.03 0.02 0.01 0.04 0.15 -0.38 -0.01 0.02 5 6 0.00 0.06 0.00 0.00 -0.04 0.00 -0.10 0.00 -0.05 6 6 -0.42 -0.03 -0.02 -0.01 0.04 -0.15 -0.38 0.01 0.02 7 1 0.13 0.02 -0.02 0.06 0.05 0.33 0.26 0.04 0.03 8 1 0.00 0.02 0.00 0.00 0.19 0.00 0.12 0.00 -0.05 9 1 0.00 0.02 0.00 0.00 -0.19 0.00 -0.12 0.00 -0.05 10 1 0.22 -0.04 -0.01 -0.12 0.23 -0.16 -0.13 -0.06 0.03 11 1 -0.13 0.02 -0.02 0.06 -0.05 -0.33 -0.26 0.04 0.03 12 1 -0.22 -0.04 -0.01 -0.12 -0.23 0.16 0.13 -0.06 0.03 13 1 -0.13 0.02 0.02 -0.06 0.05 -0.33 0.25 -0.04 0.03 14 1 0.22 -0.04 0.01 0.12 -0.23 -0.16 0.14 0.06 0.03 15 1 -0.22 -0.04 0.01 0.12 0.23 0.16 -0.14 0.06 0.03 16 1 0.13 0.02 0.02 -0.06 -0.05 0.33 -0.25 -0.04 0.03 4 5 6 A A A Frequencies -- 327.2627 337.6691 348.7509 Red. masses -- 1.6514 1.8032 4.5034 Frc consts -- 0.1042 0.1211 0.3227 IR Inten -- 0.0006 6.0828 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 0.02 -0.05 0.05 -0.08 0.21 0.16 0.05 2 6 -0.09 0.00 0.09 0.09 0.00 0.07 0.00 0.14 0.00 3 6 0.05 -0.06 0.02 -0.05 -0.05 -0.08 -0.20 0.16 -0.04 4 6 0.05 0.06 -0.02 -0.05 0.05 0.08 -0.20 -0.16 0.04 5 6 -0.09 0.00 -0.09 0.09 0.00 -0.07 0.00 -0.14 0.00 6 6 0.05 -0.06 -0.02 -0.05 -0.05 0.08 0.21 -0.16 -0.05 7 1 -0.03 -0.04 -0.19 -0.02 -0.04 -0.23 0.23 0.15 0.04 8 1 -0.40 0.00 0.04 0.37 0.00 0.12 0.00 0.17 0.00 9 1 -0.40 0.00 -0.04 0.37 0.00 -0.12 0.00 -0.17 0.00 10 1 0.20 -0.28 -0.01 -0.14 -0.26 0.10 0.21 -0.17 -0.04 11 1 -0.03 0.04 0.19 -0.02 0.04 0.23 0.23 -0.15 -0.04 12 1 0.20 0.28 0.01 -0.14 0.26 -0.10 0.21 0.17 0.04 13 1 -0.03 0.04 -0.19 -0.02 0.04 -0.23 -0.23 0.15 -0.03 14 1 0.20 -0.28 0.01 -0.15 -0.26 -0.10 -0.21 0.17 -0.04 15 1 0.20 0.28 -0.01 -0.15 0.26 0.10 -0.21 -0.17 0.04 16 1 -0.03 -0.04 0.19 -0.02 -0.04 0.23 -0.23 -0.15 0.03 7 8 9 A A A Frequencies -- 361.5146 389.7176 716.4731 Red. masses -- 1.8479 1.6158 1.6142 Frc consts -- 0.1423 0.1446 0.4882 IR Inten -- 0.0234 0.0557 0.0064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.05 -0.03 -0.07 0.01 0.00 -0.04 0.01 2 6 0.12 0.00 0.11 0.11 0.00 -0.06 0.16 0.00 0.00 3 6 -0.01 -0.05 -0.05 -0.03 0.07 0.01 0.00 0.04 0.01 4 6 0.01 -0.05 -0.05 0.03 0.07 0.01 0.00 0.04 0.01 5 6 -0.12 0.00 0.11 -0.11 0.00 -0.06 -0.16 0.00 0.00 6 6 0.01 0.05 -0.05 0.03 -0.07 0.01 0.00 -0.04 0.01 7 1 0.10 -0.03 -0.16 0.06 0.04 0.24 -0.40 -0.02 -0.12 8 1 0.45 0.00 0.17 0.38 0.00 -0.01 -0.20 0.00 -0.06 9 1 -0.45 0.00 0.17 -0.38 0.00 -0.01 0.20 0.00 -0.06 10 1 0.14 0.23 -0.06 0.14 -0.29 0.03 -0.20 0.07 0.00 11 1 -0.10 -0.03 -0.16 -0.06 0.04 0.24 0.40 -0.02 -0.12 12 1 -0.14 0.23 -0.06 -0.14 -0.29 0.03 0.20 0.07 0.00 13 1 0.10 0.03 -0.16 0.06 -0.04 0.24 -0.39 0.02 -0.12 14 1 -0.14 -0.23 -0.06 -0.14 0.29 0.03 0.20 -0.07 0.00 15 1 0.14 -0.23 -0.06 0.14 0.29 0.03 -0.20 -0.07 0.00 16 1 -0.10 0.03 -0.16 -0.06 -0.04 0.24 0.39 0.02 -0.12 10 11 12 A A A Frequencies -- 730.0580 740.5896 804.1757 Red. masses -- 1.5894 1.1076 1.0850 Frc consts -- 0.4991 0.3579 0.4134 IR Inten -- 55.7588 2.1710 19.7875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 0.02 -0.01 0.04 -0.01 -0.02 -0.02 2 6 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 3 6 -0.03 0.03 0.01 -0.02 -0.01 -0.04 0.01 -0.02 0.02 4 6 -0.03 -0.03 -0.01 0.02 -0.01 -0.04 -0.01 -0.02 0.02 5 6 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 6 6 -0.03 0.03 -0.01 -0.02 -0.01 0.04 0.01 -0.02 -0.02 7 1 -0.40 0.02 -0.04 -0.31 -0.07 -0.20 -0.37 0.07 0.01 8 1 -0.36 0.00 -0.08 0.00 0.07 0.00 0.00 0.04 0.00 9 1 -0.36 0.00 0.08 0.00 0.07 0.00 0.00 0.04 0.00 10 1 0.10 -0.01 -0.01 -0.26 0.20 0.02 0.32 -0.08 -0.02 11 1 -0.40 -0.02 0.04 0.31 -0.07 -0.20 0.37 0.07 0.01 12 1 0.10 0.01 0.01 0.26 0.20 0.02 -0.32 -0.08 -0.02 13 1 -0.40 -0.02 -0.04 0.31 -0.07 0.20 0.37 0.07 -0.01 14 1 0.10 -0.01 0.01 -0.26 0.20 -0.02 0.32 -0.08 0.02 15 1 0.10 0.01 -0.01 0.26 0.20 -0.02 -0.32 -0.08 0.02 16 1 -0.40 0.02 0.04 -0.31 -0.07 0.20 -0.37 0.07 -0.01 13 14 15 A A A Frequencies -- 833.8822 920.5928 944.8497 Red. masses -- 1.2525 1.0478 1.2222 Frc consts -- 0.5131 0.5232 0.6429 IR Inten -- 0.0001 0.0000 2.1180 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.01 -0.01 0.03 -0.03 0.02 -0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 0.01 3 6 0.00 -0.03 -0.07 0.01 -0.01 -0.03 -0.03 -0.02 -0.01 4 6 0.00 0.03 0.07 0.01 0.01 0.03 0.03 -0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 0.01 6 6 0.00 0.03 -0.07 -0.01 0.01 -0.03 0.03 0.02 -0.01 7 1 -0.28 -0.10 -0.17 0.22 -0.16 -0.15 0.36 -0.03 0.06 8 1 0.00 0.15 0.00 0.00 0.22 0.00 -0.28 0.00 -0.06 9 1 0.00 -0.15 0.00 0.00 -0.22 0.00 0.28 0.00 -0.06 10 1 0.28 -0.18 -0.05 -0.25 -0.26 -0.01 -0.26 -0.02 0.00 11 1 -0.28 0.10 0.17 0.22 0.16 0.15 -0.36 -0.03 0.06 12 1 0.28 0.18 0.05 -0.25 0.26 0.01 0.26 -0.02 0.00 13 1 0.28 -0.10 0.17 -0.22 -0.16 0.15 0.36 0.03 0.06 14 1 -0.28 0.18 -0.05 0.25 0.26 -0.01 0.26 0.02 0.00 15 1 -0.28 -0.18 0.05 0.25 -0.26 0.01 -0.26 0.02 0.00 16 1 0.28 0.10 -0.17 -0.22 0.16 -0.15 -0.36 0.03 0.06 16 17 18 A A A Frequencies -- 956.7004 984.1216 990.0115 Red. masses -- 1.0746 1.3766 1.2396 Frc consts -- 0.5795 0.7855 0.7158 IR Inten -- 0.3443 1.4000 0.0034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.07 0.03 0.02 -0.07 0.01 0.00 2 6 0.00 0.00 0.00 -0.06 0.00 -0.03 0.00 0.02 0.00 3 6 0.01 -0.02 -0.03 0.07 -0.03 0.02 0.07 0.01 0.00 4 6 -0.01 -0.02 -0.03 0.07 0.03 -0.02 0.07 -0.01 0.00 5 6 0.00 0.00 0.00 -0.06 0.00 0.03 0.00 -0.02 0.00 6 6 0.01 -0.02 0.03 0.07 -0.03 -0.02 -0.07 -0.01 0.00 7 1 0.15 -0.16 -0.15 -0.39 0.11 0.00 0.34 -0.07 0.03 8 1 0.00 0.28 0.00 0.26 0.00 0.02 0.00 0.01 0.00 9 1 0.00 0.28 0.00 0.26 0.00 -0.02 0.00 -0.01 0.00 10 1 0.27 0.25 0.01 -0.20 -0.02 -0.02 0.35 0.01 0.00 11 1 -0.15 -0.16 -0.15 -0.39 -0.11 0.00 0.34 0.07 -0.03 12 1 -0.27 0.25 0.01 -0.20 0.02 0.02 0.35 -0.01 0.00 13 1 -0.16 -0.16 0.15 -0.40 -0.11 0.00 -0.34 -0.06 -0.02 14 1 0.27 0.25 -0.01 -0.20 -0.02 0.02 -0.35 -0.01 0.00 15 1 -0.27 0.25 -0.01 -0.20 0.02 -0.02 -0.35 0.01 0.00 16 1 0.16 -0.16 0.15 -0.40 0.11 0.00 -0.34 0.06 0.02 19 20 21 A A A Frequencies -- 1013.7927 1016.2361 1072.7846 Red. masses -- 1.2405 1.2503 1.5388 Frc consts -- 0.7512 0.7608 1.0434 IR Inten -- 0.1348 44.8731 0.8964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.02 0.02 0.06 -0.03 -0.04 0.10 -0.02 2 6 -0.05 0.00 -0.03 0.04 0.00 0.01 0.01 0.00 0.01 3 6 -0.01 0.05 0.02 0.02 -0.06 -0.03 -0.03 -0.10 -0.02 4 6 0.01 0.05 0.02 0.02 0.06 0.03 -0.03 0.10 0.02 5 6 0.05 0.00 -0.03 0.04 0.00 -0.01 0.01 0.00 -0.01 6 6 0.01 -0.05 0.02 0.02 -0.06 0.03 -0.04 -0.10 0.02 7 1 0.06 -0.17 -0.15 0.09 0.14 0.14 -0.05 0.24 0.22 8 1 0.41 0.00 0.06 -0.41 0.00 -0.07 0.16 0.00 0.03 9 1 -0.41 0.00 0.06 -0.41 0.00 0.07 0.16 0.00 -0.03 10 1 -0.32 0.06 0.01 -0.33 0.04 0.02 0.31 0.13 -0.01 11 1 -0.06 -0.17 -0.15 0.09 -0.14 -0.14 -0.05 -0.24 -0.22 12 1 0.32 0.06 0.01 -0.33 -0.04 -0.02 0.31 -0.13 0.01 13 1 0.06 0.17 -0.15 0.10 -0.14 0.14 -0.05 -0.24 0.22 14 1 0.31 -0.06 0.01 -0.33 0.04 -0.02 0.31 0.13 0.01 15 1 -0.31 -0.06 0.01 -0.33 -0.04 0.02 0.31 -0.13 -0.01 16 1 -0.06 0.17 -0.15 0.10 0.14 -0.14 -0.05 0.24 -0.22 22 23 24 A A A Frequencies -- 1074.6320 1287.8047 1298.6722 Red. masses -- 1.5566 1.2523 1.1986 Frc consts -- 1.0591 1.2237 1.1910 IR Inten -- 0.2199 0.1485 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 0.00 -0.01 -0.03 -0.05 0.01 -0.03 -0.06 2 6 0.01 0.00 0.03 0.00 0.06 0.00 0.00 0.03 0.00 3 6 0.01 0.11 0.00 0.01 -0.03 0.05 -0.01 -0.03 0.05 4 6 -0.01 0.11 0.00 -0.01 -0.03 0.05 -0.01 0.03 -0.05 5 6 -0.01 0.00 0.03 0.00 0.06 0.00 0.00 -0.03 0.00 6 6 -0.01 -0.11 0.00 0.01 -0.03 -0.05 0.01 0.03 0.06 7 1 0.16 -0.25 -0.18 0.03 -0.04 -0.04 -0.02 -0.01 -0.04 8 1 -0.28 0.00 -0.01 0.00 0.59 0.00 0.00 0.64 0.00 9 1 0.28 0.00 -0.01 0.00 0.59 0.00 0.00 -0.64 0.00 10 1 0.27 0.07 -0.02 -0.15 -0.20 -0.05 0.04 0.19 0.05 11 1 -0.16 -0.25 -0.18 -0.03 -0.04 -0.04 -0.02 0.01 0.04 12 1 -0.27 0.07 -0.02 0.15 -0.20 -0.05 0.04 -0.19 -0.05 13 1 0.16 0.25 -0.18 -0.03 -0.04 0.04 0.02 -0.01 0.03 14 1 -0.27 -0.07 -0.02 -0.15 -0.20 0.05 -0.04 -0.17 0.05 15 1 0.27 -0.07 -0.02 0.15 -0.20 0.05 -0.04 0.17 -0.05 16 1 -0.16 0.25 -0.18 0.03 -0.04 0.04 0.02 0.01 -0.03 25 26 27 A A A Frequencies -- 1298.8374 1304.5645 1437.0502 Red. masses -- 2.0927 2.0381 1.2695 Frc consts -- 2.0800 2.0437 1.5446 IR Inten -- 0.0164 0.9437 4.0626 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.08 0.02 -0.03 -0.08 -0.01 0.00 0.02 2 6 -0.05 0.00 0.17 -0.04 0.00 0.17 0.00 0.10 0.00 3 6 0.03 0.04 -0.09 0.02 0.03 -0.08 0.01 0.00 -0.02 4 6 0.03 -0.04 0.09 -0.02 0.03 -0.08 -0.01 0.00 -0.02 5 6 -0.05 0.00 -0.17 0.04 0.00 0.17 0.00 0.10 0.00 6 6 0.03 0.04 0.08 -0.02 -0.03 -0.08 0.01 0.00 0.02 7 1 -0.11 -0.03 -0.08 -0.08 0.00 -0.04 0.05 -0.21 -0.30 8 1 -0.06 -0.02 0.17 -0.04 0.00 0.18 0.00 -0.31 0.00 9 1 -0.06 0.02 -0.17 0.04 0.00 0.18 0.00 -0.31 0.00 10 1 0.03 0.42 0.06 -0.14 -0.42 -0.06 0.02 -0.25 0.03 11 1 -0.11 0.03 0.08 0.08 0.00 -0.04 -0.05 -0.21 -0.30 12 1 0.03 -0.42 -0.06 0.14 -0.42 -0.06 -0.02 -0.25 0.03 13 1 -0.11 0.03 -0.09 -0.08 0.00 -0.04 -0.05 -0.21 0.30 14 1 0.03 0.44 -0.06 0.14 0.42 -0.06 0.02 -0.25 -0.03 15 1 0.03 -0.44 0.06 -0.14 0.42 -0.06 -0.02 -0.25 -0.03 16 1 -0.11 -0.03 0.09 0.08 0.00 -0.04 0.05 -0.21 0.30 28 29 30 A A A Frequencies -- 1444.6374 1533.7946 1548.2147 Red. masses -- 1.1551 1.4560 1.3682 Frc consts -- 1.4203 2.0181 1.9323 IR Inten -- 0.0000 0.1698 5.5057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.01 -0.08 -0.05 0.01 -0.07 -0.05 2 6 0.00 -0.07 0.00 -0.03 0.00 0.05 -0.02 0.00 0.04 3 6 0.01 -0.01 0.02 0.01 0.08 -0.05 0.01 0.07 -0.05 4 6 0.01 0.01 -0.02 0.01 -0.08 0.05 -0.01 0.07 -0.05 5 6 0.00 0.07 0.00 -0.03 0.00 -0.05 0.02 0.00 0.04 6 6 -0.01 0.01 0.02 0.01 0.08 0.05 -0.01 -0.07 -0.05 7 1 -0.02 0.19 0.32 -0.03 0.15 0.34 -0.01 0.15 0.34 8 1 0.00 0.18 0.00 0.00 0.00 0.06 0.00 0.00 0.05 9 1 0.00 -0.18 0.00 0.00 0.00 -0.06 0.00 0.00 0.05 10 1 0.05 -0.30 0.03 0.05 -0.30 0.07 -0.08 0.31 -0.07 11 1 -0.02 -0.19 -0.32 -0.03 -0.15 -0.34 0.01 0.15 0.34 12 1 0.05 0.30 -0.03 0.05 0.30 -0.07 0.08 0.31 -0.07 13 1 0.02 0.19 -0.32 -0.03 -0.15 0.34 -0.01 -0.15 0.34 14 1 -0.05 0.30 0.03 0.05 -0.30 -0.07 0.08 -0.31 -0.07 15 1 -0.05 -0.30 -0.03 0.05 0.30 0.07 -0.08 -0.31 -0.07 16 1 0.02 -0.19 0.32 -0.03 0.15 -0.34 0.01 -0.15 0.34 31 32 33 A A A Frequencies -- 1590.3261 1673.0450 3262.3217 Red. masses -- 2.4336 4.6737 1.0584 Frc consts -- 3.6264 7.7078 6.6370 IR Inten -- 0.1308 0.0000 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.04 -0.03 0.17 0.06 0.00 0.03 0.02 2 6 0.00 0.19 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 3 6 0.02 -0.11 0.04 0.03 0.17 -0.06 0.00 0.03 -0.02 4 6 -0.02 -0.11 0.04 0.03 -0.17 0.06 0.00 -0.03 0.02 5 6 0.00 0.19 0.00 0.00 0.32 0.00 0.00 0.00 0.00 6 6 0.02 -0.11 -0.04 -0.03 -0.17 -0.06 0.00 -0.03 -0.02 7 1 0.07 0.02 0.24 -0.01 0.05 -0.18 -0.05 -0.25 0.15 8 1 0.00 -0.28 0.00 0.00 0.33 0.00 0.00 0.00 0.01 9 1 0.00 -0.28 0.00 0.00 -0.33 0.00 0.00 0.00 -0.01 10 1 -0.11 0.31 -0.07 -0.02 0.26 -0.10 0.00 0.02 0.39 11 1 -0.07 0.02 0.24 -0.01 -0.05 0.18 -0.05 0.25 -0.15 12 1 0.11 0.31 -0.07 -0.02 -0.26 0.10 0.00 -0.02 -0.38 13 1 -0.07 0.02 -0.24 0.01 0.05 0.18 0.06 -0.27 -0.16 14 1 -0.11 0.31 0.07 0.01 -0.26 -0.10 0.00 -0.02 0.40 15 1 0.11 0.31 0.07 0.02 0.26 0.10 0.00 0.02 -0.40 16 1 0.07 0.02 -0.24 0.01 -0.05 -0.18 0.06 0.27 0.16 34 35 36 A A A Frequencies -- 3264.0807 3272.4257 3272.9635 Red. masses -- 1.0585 1.0722 1.0879 Frc consts -- 6.6446 6.7650 6.8664 IR Inten -- 1.4791 35.8763 14.7635 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.02 0.00 0.00 0.01 0.02 2 6 0.00 0.00 0.02 0.01 0.00 -0.05 0.01 0.00 -0.05 3 6 0.00 -0.02 0.02 0.00 0.02 -0.01 0.00 -0.01 0.02 4 6 0.00 0.02 -0.02 0.00 0.02 -0.01 0.00 0.01 -0.02 5 6 0.00 0.00 -0.02 -0.01 0.00 -0.05 0.01 0.00 0.05 6 6 0.00 -0.03 -0.02 0.00 -0.02 0.00 0.00 -0.01 -0.02 7 1 -0.06 -0.27 0.16 0.04 0.18 -0.11 -0.01 -0.05 0.03 8 1 0.05 0.00 -0.27 -0.09 0.00 0.56 -0.11 0.00 0.63 9 1 0.05 0.00 0.27 0.09 0.00 0.56 -0.11 0.00 -0.63 10 1 0.00 0.02 0.35 0.00 0.01 0.14 0.00 0.01 0.21 11 1 -0.06 0.27 -0.16 -0.04 0.18 -0.11 -0.01 0.05 -0.03 12 1 0.00 -0.02 -0.35 0.00 0.01 0.14 0.00 -0.01 -0.20 13 1 -0.05 0.26 0.15 0.05 -0.23 -0.14 -0.01 0.05 0.03 14 1 0.00 0.02 -0.33 0.00 -0.01 0.20 0.00 0.01 -0.21 15 1 0.00 -0.02 0.33 0.00 -0.01 0.20 0.00 -0.01 0.20 16 1 -0.05 -0.26 -0.15 -0.05 -0.23 -0.14 -0.01 -0.05 -0.03 37 38 39 A A A Frequencies -- 3273.0584 3280.4976 3347.6284 Red. masses -- 1.0558 1.0729 1.1164 Frc consts -- 6.6643 6.8026 7.3715 IR Inten -- 29.2117 0.1128 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.00 0.02 0.02 -0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.00 0.00 3 6 -0.01 0.03 -0.02 0.00 -0.02 0.02 0.01 -0.03 -0.04 4 6 0.01 0.03 -0.02 0.00 -0.02 0.02 0.01 0.03 0.04 5 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.00 0.00 6 6 -0.01 0.03 0.02 0.00 0.02 0.02 -0.01 0.03 -0.04 7 1 -0.06 -0.30 0.18 -0.04 -0.21 0.12 0.07 0.33 -0.18 8 1 0.01 0.00 -0.05 -0.07 0.00 0.39 0.00 0.00 0.00 9 1 -0.01 0.00 -0.05 0.07 0.00 0.39 0.00 0.00 0.00 10 1 0.00 -0.02 -0.38 0.00 -0.02 -0.33 0.00 0.02 0.29 11 1 0.06 -0.30 0.18 0.04 -0.21 0.12 0.07 -0.33 0.18 12 1 0.00 -0.02 -0.39 0.00 -0.02 -0.33 0.00 -0.02 -0.29 13 1 0.06 -0.26 -0.16 -0.04 0.21 0.12 -0.07 0.35 0.19 14 1 0.00 -0.02 0.36 0.00 0.02 -0.33 0.00 -0.02 0.31 15 1 0.00 -0.02 0.36 0.00 0.02 -0.33 0.00 0.02 -0.31 16 1 -0.06 -0.26 -0.16 0.04 0.21 0.12 -0.07 -0.35 -0.19 40 41 42 A A A Frequencies -- 3348.9042 3359.8039 3363.5741 Red. masses -- 1.1154 1.1149 1.1145 Frc consts -- 7.3701 7.4148 7.4290 IR Inten -- 1.1640 15.1057 44.2883 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 0.00 0.02 0.04 4 6 0.01 0.03 0.04 0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 -0.07 -0.34 0.19 -0.07 -0.32 0.18 0.07 0.31 -0.17 8 1 -0.02 0.00 0.12 0.00 0.00 0.00 0.02 0.00 -0.11 9 1 -0.02 0.00 -0.12 0.00 0.00 0.00 -0.02 0.00 -0.11 10 1 0.00 -0.03 -0.31 0.00 0.02 0.33 0.00 -0.03 -0.33 11 1 -0.07 0.34 -0.19 0.07 -0.32 0.18 -0.07 0.31 -0.17 12 1 0.00 0.03 0.31 0.00 0.02 0.33 0.00 -0.03 -0.33 13 1 -0.07 0.32 0.18 0.07 -0.32 -0.18 0.07 -0.31 -0.17 14 1 0.00 -0.02 0.29 0.00 0.03 -0.33 0.00 0.03 -0.33 15 1 0.00 0.02 -0.29 0.00 0.03 -0.33 0.00 0.03 -0.33 16 1 -0.07 -0.32 -0.18 -0.07 -0.32 -0.18 -0.07 -0.31 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.96931 480.31248 758.46216 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00003 Z 0.00000 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18033 0.11420 Rotational constants (GHZ): 4.53488 3.75743 2.37947 2 imaginary frequencies ignored. Zero-point vibrational energy 372707.3 (Joules/Mol) 89.07918 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 411.16 470.86 485.83 501.77 520.14 (Kelvin) 560.72 1030.84 1050.39 1065.54 1157.03 1199.77 1324.53 1359.43 1376.48 1415.93 1424.40 1458.62 1462.14 1543.50 1546.15 1852.86 1868.50 1868.74 1876.97 2067.59 2078.51 2206.79 2227.53 2288.12 2407.14 4693.75 4696.28 4708.28 4709.06 4709.20 4719.90 4816.48 4818.32 4834.00 4839.43 Zero-point correction= 0.141957 (Hartree/Particle) Thermal correction to Energy= 0.147885 Thermal correction to Enthalpy= 0.148829 Thermal correction to Gibbs Free Energy= 0.113129 Sum of electronic and zero-point Energies= -234.398519 Sum of electronic and thermal Energies= -234.392591 Sum of electronic and thermal Enthalpies= -234.391647 Sum of electronic and thermal Free Energies= -234.427347 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.799 23.529 75.138 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.475 Vibrational 91.022 17.567 9.533 Vibration 1 0.684 1.700 1.499 Vibration 2 0.711 1.621 1.274 Vibration 3 0.718 1.600 1.223 Vibration 4 0.726 1.578 1.172 Vibration 5 0.736 1.552 1.116 Vibration 6 0.758 1.492 1.001 Q Log10(Q) Ln(Q) Total Bot 0.921418D-52 -52.035543 -119.816266 Total V=0 0.181916D+14 13.259872 30.531983 Vib (Bot) 0.231291D-64 -64.635841 -148.829523 Vib (Bot) 1 0.670709D+00 -0.173466 -0.399419 Vib (Bot) 2 0.571895D+00 -0.242684 -0.558800 Vib (Bot) 3 0.550711D+00 -0.259077 -0.596546 Vib (Bot) 4 0.529458D+00 -0.276168 -0.635901 Vib (Bot) 5 0.506496D+00 -0.295424 -0.680239 Vib (Bot) 6 0.460763D+00 -0.336522 -0.774872 Vib (V=0) 0.456640D+01 0.659574 1.518726 Vib (V=0) 1 0.133657D+01 0.125992 0.290107 Vib (V=0) 2 0.125965D+01 0.100249 0.230832 Vib (V=0) 3 0.124383D+01 0.094761 0.218195 Vib (V=0) 4 0.122823D+01 0.089281 0.205578 Vib (V=0) 5 0.121171D+01 0.083400 0.192037 Vib (V=0) 6 0.117993D+01 0.071856 0.165454 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136301D+06 5.134500 11.822623 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002447592 0.002116161 -0.001105216 2 6 0.009523728 0.000015155 0.002221395 3 6 -0.002463612 -0.002134428 -0.001196486 4 6 0.002463821 -0.002134499 -0.001196534 5 6 -0.009523910 0.000015303 0.002221466 6 6 0.002447534 0.002116090 -0.001105133 7 1 0.002844682 0.008265451 -0.003825115 8 1 0.001011850 0.000002140 -0.010245847 9 1 -0.001011871 0.000002466 -0.010245820 10 1 -0.000749053 0.001033060 0.008962077 11 1 -0.002844142 0.008265516 -0.003824979 12 1 0.000749068 0.001033173 0.008961974 13 1 0.002889399 -0.008263195 -0.003765698 14 1 0.000717655 -0.001034610 0.008954962 15 1 -0.000717779 -0.001034757 0.008954863 16 1 -0.002889778 -0.008263026 -0.003765910 ------------------------------------------------------------------- Cartesian Forces: Max 0.010245847 RMS 0.004877495 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 --- -0.13810 -0.00103 0.00685 0.00790 0.00921 Eigenvalues --- 0.00948 0.01763 0.01853 0.02454 0.02765 Eigenvalues --- 0.03109 0.03381 0.03408 0.04324 0.04750 Eigenvalues --- 0.06385 0.06451 0.07668 0.07743 0.08259 Eigenvalues --- 0.08680 0.12239 0.14095 0.15666 0.16178 Eigenvalues --- 0.16332 0.20222 0.20343 0.30053 0.31770 Eigenvalues --- 0.45042 0.52073 0.66352 0.68303 0.85810 Eigenvalues --- 0.97415 0.99518 0.99746 1.14484 1.19201 Eigenvalues --- 1.20422 1.33777 Eigenvalue 1 is -1.38D-01 should be greater than 0.000000 Eigenvector: X4 X3 X6 X1 Y5 1 -0.48971 0.48971 0.48959 -0.48959 -0.06367 Y2 X15 X14 X12 X10 1 -0.06367 0.05985 -0.05984 0.05980 -0.05979 Eigenvalue 2 is -1.03D-03 should be greater than 0.000000 Eigenvector: Z11 Z7 Z13 Z16 Y10 1 0.32864 -0.32863 0.32825 -0.32825 -0.22682 Y12 Y14 Y15 Y9 Y8 1 0.22681 0.22632 -0.22631 0.18890 -0.18890 Quadratic step=3.024D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.159D-04. Angle between NR and scaled steps= 0.29 degrees. Angle between quadratic step and forces= 60.08 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000031 -0.000448 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.02238 -0.00245 0.00000 0.05106 0.05106 2.07344 Y1 2.27987 0.00212 0.00000 0.02523 0.02520 2.30508 Z1 0.33673 -0.00111 0.00000 -0.00354 -0.00399 0.33274 X2 2.62687 0.00952 0.00000 0.06759 0.06759 2.69445 Y2 -0.00009 0.00002 0.00000 0.00008 0.00004 -0.00004 Z2 -0.78177 0.00222 0.00000 0.00531 0.00486 -0.77691 X3 2.02249 -0.00246 0.00000 0.05066 0.05066 2.07315 Y3 -2.27982 -0.00213 0.00000 -0.02549 -0.02552 -2.30534 Z3 0.33711 -0.00120 0.00000 -0.00424 -0.00469 0.33242 X4 -2.02258 0.00246 0.00000 -0.05065 -0.05065 -2.07323 Y4 -2.27976 -0.00213 0.00000 -0.02547 -0.02550 -2.30526 Z4 0.33704 -0.00120 0.00000 -0.00415 -0.00460 0.33244 X5 -2.62686 -0.00952 0.00000 -0.06759 -0.06759 -2.69446 Y5 0.00003 0.00002 0.00000 0.00005 0.00002 0.00005 Z5 -0.78178 0.00222 0.00000 0.00532 0.00487 -0.77691 X6 -2.02229 0.00245 0.00000 -0.05107 -0.05107 -2.07336 Y6 2.27993 0.00212 0.00000 0.02526 0.02523 2.30516 Z6 0.33681 -0.00111 0.00000 -0.00364 -0.00409 0.33272 X7 2.41355 0.00284 0.00000 0.09183 0.09183 2.50538 Y7 4.01350 0.00827 0.00000 0.04170 0.04167 4.05517 Z7 -0.64307 -0.00383 0.00000 -0.00766 -0.00811 -0.65118 X8 2.96383 0.00101 0.00000 0.09190 0.09190 3.05573 Y8 -0.00031 0.00000 0.00000 0.00046 0.00043 0.00011 Z8 -2.78768 -0.01025 0.00000 -0.01782 -0.01827 -2.80595 X9 -2.96383 -0.00101 0.00000 -0.09190 -0.09190 -3.05574 Y9 -0.00011 0.00000 0.00000 0.00034 0.00031 0.00020 Z9 -2.78769 -0.01025 0.00000 -0.01782 -0.01826 -2.80595 X10 -2.07046 -0.00075 0.00000 -0.02100 -0.02100 -2.09146 Y10 2.42113 0.00103 0.00000 0.03692 0.03688 2.45802 Z10 2.36130 0.00896 0.00000 0.01937 0.01892 2.38022 X11 -2.41343 -0.00284 0.00000 -0.09178 -0.09178 -2.50521 Y11 4.01361 0.00827 0.00000 0.04167 0.04164 4.05525 Z11 -0.64291 -0.00382 0.00000 -0.00788 -0.00833 -0.65123 X12 2.07062 0.00075 0.00000 0.02092 0.02092 2.09154 Y12 2.42117 0.00103 0.00000 0.03676 0.03673 2.45790 Z12 2.36122 0.00896 0.00000 0.01947 0.01902 2.38024 X13 2.41113 0.00289 0.00000 0.09433 0.09433 2.50545 Y13 -4.01312 -0.00826 0.00000 -0.04220 -0.04223 -4.05536 Z13 -0.64437 -0.00377 0.00000 -0.00679 -0.00724 -0.65161 X14 2.07196 0.00072 0.00000 0.01939 0.01939 2.09135 Y14 -2.42191 -0.00103 0.00000 -0.03635 -0.03638 -2.45829 Z14 2.36150 0.00895 0.00000 0.01887 0.01842 2.37992 X15 -2.07212 -0.00072 0.00000 -0.01931 -0.01931 -2.09143 Y15 -2.42193 -0.00103 0.00000 -0.03622 -0.03625 -2.45818 Z15 2.36142 0.00895 0.00000 0.01897 0.01852 2.37995 X16 -2.41125 -0.00289 0.00000 -0.09437 -0.09437 -2.50562 Y16 -4.01301 -0.00826 0.00000 -0.04223 -0.04226 -4.05527 Z16 -0.64452 -0.00377 0.00000 -0.00659 -0.00704 -0.65156 Item Value Threshold Converged? Maximum Force 0.010246 0.000450 NO RMS Force 0.004877 0.000300 NO Maximum Displacement 0.094370 0.001800 NO RMS Displacement 0.043314 0.001200 NO Predicted change in Energy=-2.533988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-122|Freq|RB3LYP|6-31G(d)|C6H10|KEN10|02-Nov-2012|0||# fr eq rb3lyp/6-31g(d) scrf=check geom=connectivity||Title Card Required|| 0,1|C,1.07019874,1.2064578,0.17819065|C,1.39007743,-0.00004683,-0.4136 9686|C,1.07025337,-1.20642917,0.17839037|C,-1.07030309,-1.20639834,0.1 7835187|C,-1.39007674,0.00001656,-0.41369805|C,-1.07014944,1.20648757, 0.17822966|H,1.2771953,2.12385162,-0.34029942|H,1.56839374,-0.00016578 ,-1.47517823|H,-1.56839319,-0.00005946,-1.4751794|H,-1.09564137,1.2812 0735,1.24954521|H,-1.27713316,2.12391227,-0.34021086|H,1.09572425,1.28 122837,1.24950174|H,1.27591265,-2.12365406,-0.34098408|H,1.09643603,-1 .28161844,1.24965414|H,-1.09651736,-1.28163258,1.24961158|H,-1.2759785 2,-2.1235948,-0.3410666||Version=EM64W-G09RevC.01|State=1-A|HF=-234.54 04757|RMSD=7.475e-009|RMSF=4.877e-003|ZeroPoint=0.1419567|Thermal=0.14 7885|Dipole=-0.0000012,-0.0001733,0.0222548|DipoleDeriv=0.0863834,-0.0 105096,-0.0605602,-0.0099317,0.0608505,-0.0412134,0.1232756,-0.0355351 ,0.0854634,-0.4859822,-0.0001876,0.0220879,0.0000279,-0.0445365,-0.000 0335,-0.1819787,-0.000002,0.1301437,0.0858663,0.0109363,-0.0603422,0.0 098767,0.0608371,0.0412178,0.1230593,0.0358038,0.0855539,0.0858533,-0. 0109443,0.0603445,-0.0098724,0.0608312,0.0412197,-0.1230607,0.0358227, 0.085553,-0.4859822,0.0002208,-0.0220881,-0.0000288,-0.044536,-0.00003 66,0.1819785,-0.0000293,0.1301441,0.0863952,0.0105002,0.0605584,0.0099 357,0.0608561,-0.0412118,-0.1232745,-0.035516,0.0854628,0.0396243,-0.0 852683,0.017433,-0.0463023,-0.0696818,0.040119,0.0127892,0.0554399,0.0 154368,0.1270381,0.0000298,0.012206,-0.0000015,0.028017,-0.0000374,0.0 904226,0.0000007,-0.1328892,0.127038,-0.0000342,-0.012206,0.000002,0.0 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 02 12:17:54 2012.