Entering Link 1 = C:\G09W\l1.exe PID= 3668. 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 01-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\nht10\Desktop\module 3\HXDN ANTI2 freq.chk --------------------------------- # freq hf/3-21g 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=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; --------------- hxdn anti2 freq --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.54397 0.17004 0.52733 H 0.21024 -0.19684 1.49298 H 0.64956 1.24707 0.60198 C -0.54395 -0.16993 -0.52724 H -0.64949 -1.24697 -0.60192 H -0.21027 0.19699 -1.49288 C 1.87026 -0.45407 0.16925 C 2.95638 0.21881 -0.1467 H 1.89032 -1.53081 0.16634 H 3.87302 -0.27492 -0.40773 H 2.97507 1.29326 -0.15474 C -1.87024 0.45409 -0.16908 C -2.95642 -0.21892 0.1464 H -1.89016 1.53083 -0.16514 H -3.87306 0.2747 0.40767 H -2.9752 -1.29338 0.15369 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 0.543971 0.170041 0.527328 2 1 0 0.210244 -0.196844 1.492981 3 1 0 0.649563 1.247068 0.601982 4 6 0 -0.543951 -0.169933 -0.527238 5 1 0 -0.649490 -1.246967 -0.601919 6 1 0 -0.210272 0.196990 -1.492876 7 6 0 1.870261 -0.454070 0.169247 8 6 0 2.956376 0.218806 -0.146697 9 1 0 1.890321 -1.530814 0.166335 10 1 0 3.873020 -0.274922 -0.407732 11 1 0 2.975072 1.293261 -0.154737 12 6 0 -1.870243 0.454090 -0.169082 13 6 0 -2.956420 -0.218920 0.146400 14 1 0 -1.890163 1.530826 -0.165136 15 1 0 -3.873055 0.274700 0.407667 16 1 0 -2.975201 -1.293378 0.153687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085571 0.000000 3 H 1.084763 1.752644 0.000000 4 C 1.552825 2.156576 2.169679 0.000000 5 H 2.169668 2.496098 3.058942 1.084766 0.000000 6 H 2.156579 3.040934 2.496079 1.085556 1.752635 7 C 1.508901 2.138713 2.138044 2.528684 2.751823 8 C 2.505272 3.225298 2.634242 3.542346 3.918927 9 H 2.199064 2.522325 3.073418 2.873799 2.668599 10 H 3.486387 4.127316 3.704950 4.419835 4.629868 11 H 2.763528 3.546782 2.445966 3.829258 4.448615 12 C 2.528656 2.741276 2.751868 1.508884 2.138032 13 C 3.542476 3.441152 3.919157 2.505233 2.634158 14 H 2.873369 3.185264 2.668182 2.199087 3.073464 15 H 4.419886 4.251305 4.630047 3.486356 3.704876 16 H 3.829592 3.625349 4.449017 2.763470 2.445818 6 7 8 9 10 6 H 0.000000 7 C 2.741377 0.000000 8 C 3.440979 1.316142 0.000000 9 H 3.186029 1.076935 2.072591 0.000000 10 H 4.251295 2.091899 1.073379 2.416177 0.000000 11 H 3.624754 2.092544 1.074648 3.042231 1.824696 12 C 2.138699 3.864012 4.832402 4.265465 5.794263 13 C 3.225141 4.832460 5.936217 5.021191 6.852113 14 H 2.522706 4.265256 5.021023 4.876020 6.044324 15 H 4.127237 5.794275 6.852122 6.044388 7.808242 16 H 3.546435 4.917640 6.128665 4.871328 6.946263 11 12 13 14 15 11 H 0.000000 12 C 4.917468 0.000000 13 C 6.128619 1.316150 0.000000 14 H 4.871043 1.076927 2.072576 0.000000 15 H 6.946266 2.091907 1.073378 2.416157 0.000000 16 H 6.495504 2.092548 1.074647 3.042217 1.824696 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 -0.543971 -0.170041 0.527328 2 1 0 -0.210244 0.196844 1.492981 3 1 0 -0.649563 -1.247068 0.601982 4 6 0 0.543951 0.169933 -0.527238 5 1 0 0.649490 1.246967 -0.601919 6 1 0 0.210272 -0.196990 -1.492876 7 6 0 -1.870261 0.454070 0.169247 8 6 0 -2.956376 -0.218806 -0.146697 9 1 0 -1.890321 1.530814 0.166335 10 1 0 -3.873020 0.274922 -0.407732 11 1 0 -2.975072 -1.293261 -0.154737 12 6 0 1.870243 -0.454090 -0.169082 13 6 0 2.956420 0.218920 0.146400 14 1 0 1.890163 -1.530826 -0.165136 15 1 0 3.873055 -0.274700 0.407667 16 1 0 2.975201 1.293378 0.153687 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9070918 1.3638035 1.3465684 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0939473772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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) 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=4687320. SCF Done: E(RHF) = -231.692535280 A.U. after 11 cycles Convg = 0.4052D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.10D+01 2.74D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 9.66D-01 2.22D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D-01 1.42D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.61D-03 1.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.12D-05 1.43D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 5.03D-07 1.31D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.76D-09 1.34D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 8.48D-11 3.86D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.69D-12 2.28D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.12D-14 5.58D-08. Inverted reduced A of dimension 29 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-02 5.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-05 7.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 5.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.45D-10 3.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-12 2.28D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.24D-08. Inverted reduced A of dimension 293 with in-core refinement. Isotropic polarizability for W= 0.000000 57.78 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65914 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56538 -0.52798 -0.49668 -0.48257 Alpha occ. eigenvalues -- -0.46365 -0.37255 -0.35297 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34210 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43787 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60384 0.60433 0.85538 0.90359 0.92873 Alpha virt. eigenvalues -- 0.94066 0.98692 0.99997 1.01562 1.01846 Alpha virt. eigenvalues -- 1.09461 1.10511 1.11893 1.12369 1.12457 Alpha virt. eigenvalues -- 1.19321 1.21500 1.27301 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36150 1.36847 1.39495 1.39600 1.42241 Alpha virt. eigenvalues -- 1.43028 1.46180 1.62115 1.66277 1.72138 Alpha virt. eigenvalues -- 1.76261 1.81098 1.98570 2.16359 2.22780 Alpha virt. eigenvalues -- 2.52947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462937 0.382655 0.391655 0.234589 -0.043497 -0.049124 2 H 0.382655 0.500993 -0.022577 -0.049127 -0.001045 0.003367 3 H 0.391655 -0.022577 0.499279 -0.043497 0.002813 -0.001046 4 C 0.234589 -0.049127 -0.043497 5.462934 0.391656 0.382651 5 H -0.043497 -0.001045 0.002813 0.391656 0.499277 -0.022577 6 H -0.049124 0.003367 -0.001046 0.382651 -0.022577 0.500991 7 C 0.273838 -0.045516 -0.049638 -0.082155 -0.000106 0.000959 8 C -0.080086 0.000950 0.001785 0.000763 0.000182 0.000917 9 H -0.040154 -0.000553 0.002211 -0.000137 0.001403 0.000209 10 H 0.002628 -0.000059 0.000055 -0.000070 0.000000 -0.000010 11 H -0.001950 0.000058 0.002263 0.000056 0.000003 0.000062 12 C -0.082159 0.000961 -0.000107 0.273827 -0.049640 -0.045523 13 C 0.000763 0.000916 0.000182 -0.080092 0.001785 0.000948 14 H -0.000139 0.000209 0.001405 -0.040150 0.002211 -0.000551 15 H -0.000070 -0.000010 0.000000 0.002628 0.000055 -0.000059 16 H 0.000056 0.000061 0.000003 -0.001950 0.002263 0.000058 7 8 9 10 11 12 1 C 0.273838 -0.080086 -0.040154 0.002628 -0.001950 -0.082159 2 H -0.045516 0.000950 -0.000553 -0.000059 0.000058 0.000961 3 H -0.049638 0.001785 0.002211 0.000055 0.002263 -0.000107 4 C -0.082155 0.000763 -0.000137 -0.000070 0.000056 0.273827 5 H -0.000106 0.000182 0.001403 0.000000 0.000003 -0.049640 6 H 0.000959 0.000917 0.000209 -0.000010 0.000062 -0.045523 7 C 5.268814 0.544580 0.398238 -0.051141 -0.054804 0.004458 8 C 0.544580 5.195544 -0.040981 0.396010 0.399802 -0.000055 9 H 0.398238 -0.040981 0.459311 -0.002116 0.002310 -0.000032 10 H -0.051141 0.396010 -0.002116 0.466150 -0.021668 0.000001 11 H -0.054804 0.399802 0.002310 -0.021668 0.469528 -0.000001 12 C 0.004458 -0.000055 -0.000032 0.000001 -0.000001 5.268836 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.544583 14 H -0.000032 0.000002 0.000000 0.000000 0.000000 0.398237 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051141 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054804 13 14 15 16 1 C 0.000763 -0.000139 -0.000070 0.000056 2 H 0.000916 0.000209 -0.000010 0.000061 3 H 0.000182 0.001405 0.000000 0.000003 4 C -0.080092 -0.040150 0.002628 -0.001950 5 H 0.001785 0.002211 0.000055 0.002263 6 H 0.000948 -0.000551 -0.000059 0.000058 7 C -0.000055 -0.000032 0.000001 -0.000001 8 C 0.000000 0.000002 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.544583 0.398237 -0.051141 -0.054804 13 C 5.195546 -0.040982 0.396009 0.399802 14 H -0.040982 0.459310 -0.002115 0.002310 15 H 0.396009 -0.002115 0.466154 -0.021668 16 H 0.399802 0.002310 -0.021668 0.469529 Mulliken atomic charges: 1 1 C -0.451943 2 H 0.228718 3 H 0.215214 4 C -0.451926 5 H 0.215216 6 H 0.228727 7 C -0.207438 8 C -0.419411 9 H 0.220289 10 H 0.210221 11 H 0.204342 12 C -0.207443 13 C -0.419409 14 H 0.220286 15 H 0.210217 16 H 0.204341 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008011 4 C -0.007983 7 C 0.012851 8 C -0.004848 12 C 0.012843 13 C -0.004851 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081307 2 H -0.018775 3 H -0.020750 4 C 0.081298 5 H -0.020738 6 H -0.018779 7 C 0.024155 8 C -0.143446 9 H 0.011288 10 H 0.029277 11 H 0.036946 12 C 0.024152 13 C -0.143445 14 H 0.011291 15 H 0.029274 16 H 0.036944 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041783 2 H 0.000000 3 H 0.000000 4 C 0.041781 5 H 0.000000 6 H 0.000000 7 C 0.035442 8 C -0.077223 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.035442 13 C -0.077226 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 910.2979 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8998 YY= -36.1949 ZZ= -42.0925 XY= 0.0375 XZ= 1.6277 YZ= 0.2398 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1626 YY= 2.8675 ZZ= -3.0301 XY= 0.0375 XZ= 1.6277 YZ= 0.2398 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= 0.0002 ZZZ= 0.0008 XYY= -0.0003 XXY= 0.0031 XXZ= -0.0005 XZZ= -0.0009 YZZ= 0.0000 YYZ= 0.0012 XYZ= -0.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1947 YYYY= -93.2279 ZZZZ= -87.8068 XXXY= -3.9096 XXXZ= 36.2297 YYYX= 1.7146 YYYZ= 0.1313 ZZZX= 1.0234 ZZZY= 1.3286 XXYY= -183.2124 XXZZ= -217.9018 YYZZ= -33.4075 XXYZ= -1.2264 YYXZ= 0.6208 ZZXY= 0.2034 N-N= 2.130939473772D+02 E-N=-9.643628796330D+02 KE= 2.312829487314D+02 Exact polarizability: 85.799 10.676 54.905 11.170 2.524 32.643 Approx polarizability: 61.365 9.973 50.806 9.479 3.061 29.388 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 --- -3.8034 -1.4325 -1.1222 -0.0003 0.0004 0.0005 Low frequencies --- 71.3391 85.7089 116.2277 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 -- 71.3391 85.7089 116.2277 Red. masses -- 2.6546 2.7316 2.4547 Frc consts -- 0.0080 0.0118 0.0195 IR Inten -- 0.0092 0.0635 0.0000 Raman Activ -- 0.0000 0.0000 12.3547 Depolar (P) -- 0.7357 0.7452 0.7424 Depolar (U) -- 0.8477 0.8540 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.12 0.00 0.18 0.07 0.06 0.09 0.10 2 1 -0.04 -0.05 0.13 -0.06 0.30 0.04 0.18 0.25 -0.01 3 1 -0.06 -0.03 0.09 0.11 0.18 0.16 0.07 0.10 0.28 4 6 -0.04 -0.03 0.12 0.00 0.18 0.07 -0.06 -0.09 -0.10 5 1 -0.06 -0.03 0.09 0.11 0.18 0.16 -0.07 -0.10 -0.28 6 1 -0.04 -0.05 0.13 -0.06 0.30 0.04 -0.18 -0.25 0.01 7 6 -0.02 0.00 0.10 -0.06 0.00 -0.04 0.03 0.04 0.12 8 6 0.05 0.03 -0.21 0.05 -0.18 -0.03 0.13 -0.02 -0.10 9 1 -0.06 0.00 0.33 -0.20 -0.01 -0.13 -0.06 0.04 0.29 10 1 0.07 0.05 -0.24 -0.01 -0.33 -0.12 0.11 -0.07 -0.11 11 1 0.10 0.03 -0.45 0.20 -0.18 0.06 0.24 -0.02 -0.27 12 6 -0.02 0.00 0.10 -0.06 0.00 -0.04 -0.03 -0.04 -0.12 13 6 0.05 0.03 -0.21 0.05 -0.18 -0.03 -0.13 0.02 0.10 14 1 -0.06 0.00 0.33 -0.20 -0.01 -0.13 0.06 -0.04 -0.29 15 1 0.07 0.05 -0.24 -0.01 -0.33 -0.12 -0.11 0.07 0.11 16 1 0.10 0.03 -0.45 0.20 -0.18 0.06 -0.24 0.02 0.27 4 5 6 A A A Frequencies -- 248.8035 376.4963 444.6339 Red. masses -- 1.7819 2.5311 1.9626 Frc consts -- 0.0650 0.2114 0.2286 IR Inten -- 0.4336 0.0000 0.0000 Raman Activ -- 0.0000 11.2668 6.8868 Depolar (P) -- 0.7459 0.4789 0.5543 Depolar (U) -- 0.8545 0.6477 0.7133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.14 0.06 -0.08 0.00 -0.07 0.03 -0.08 2 1 -0.10 0.05 0.13 0.10 -0.22 0.04 -0.09 -0.18 0.01 3 1 -0.04 -0.03 0.20 0.04 -0.09 -0.17 -0.23 0.04 -0.24 4 6 -0.03 -0.04 0.14 -0.06 0.08 0.00 0.07 -0.03 0.08 5 1 -0.04 -0.03 0.20 -0.04 0.09 0.17 0.23 -0.04 0.24 6 1 -0.10 0.05 0.13 -0.10 0.22 -0.04 0.09 0.18 -0.01 7 6 0.04 -0.02 -0.10 0.17 0.00 -0.04 -0.03 0.15 -0.02 8 6 -0.01 0.04 -0.03 0.16 0.00 0.02 0.07 -0.05 0.04 9 1 0.17 -0.01 -0.41 0.29 0.00 -0.28 -0.14 0.14 0.10 10 1 0.09 0.10 -0.27 0.21 -0.02 -0.17 -0.09 -0.29 0.15 11 1 -0.16 0.04 0.27 0.12 0.00 0.28 0.37 -0.05 -0.02 12 6 0.04 -0.02 -0.10 -0.17 0.00 0.04 0.03 -0.15 0.02 13 6 -0.01 0.04 -0.03 -0.16 0.00 -0.02 -0.07 0.05 -0.04 14 1 0.17 -0.01 -0.41 -0.29 0.00 0.28 0.14 -0.14 -0.10 15 1 0.09 0.10 -0.27 -0.21 0.01 0.17 0.09 0.29 -0.15 16 1 -0.16 0.04 0.27 -0.12 0.00 -0.28 -0.37 0.06 0.02 7 8 9 A A A Frequencies -- 505.5315 682.2641 744.7613 Red. masses -- 1.9491 1.5746 1.4536 Frc consts -- 0.2935 0.4318 0.4750 IR Inten -- 2.7372 0.0000 32.9104 Raman Activ -- 0.0000 23.8562 0.0000 Depolar (P) -- 0.3362 0.5540 0.6502 Depolar (U) -- 0.5032 0.7130 0.7880 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 0.01 -0.03 -0.02 0.06 -0.03 -0.03 0.05 2 1 0.05 0.28 -0.06 0.09 -0.18 0.08 -0.16 0.14 0.03 3 1 0.29 0.06 0.20 -0.10 -0.02 -0.10 -0.07 -0.01 0.21 4 6 0.10 0.06 0.01 0.03 0.02 -0.06 -0.03 -0.03 0.05 5 1 0.29 0.06 0.20 0.10 0.02 0.10 -0.07 -0.01 0.21 6 1 0.05 0.28 -0.06 -0.09 0.18 -0.08 -0.16 0.14 0.03 7 6 0.00 -0.13 0.00 -0.09 0.04 0.10 0.04 0.02 -0.12 8 6 -0.10 0.03 -0.02 -0.03 -0.01 -0.03 0.01 0.01 0.02 9 1 -0.02 -0.13 0.10 -0.03 0.04 -0.21 -0.01 0.01 0.18 10 1 -0.01 0.26 0.10 0.07 -0.08 -0.50 -0.14 -0.04 0.49 11 1 -0.32 0.03 -0.18 -0.05 -0.01 0.31 0.15 0.01 -0.27 12 6 0.00 -0.13 0.00 0.09 -0.04 -0.10 0.04 0.02 -0.12 13 6 -0.10 0.03 -0.02 0.03 0.01 0.03 0.01 0.01 0.02 14 1 -0.02 -0.13 0.10 0.03 -0.04 0.21 -0.01 0.01 0.18 15 1 -0.02 0.26 0.10 -0.07 0.08 0.50 -0.14 -0.04 0.48 16 1 -0.32 0.03 -0.18 0.05 0.01 -0.31 0.15 0.01 -0.27 10 11 12 A A A Frequencies -- 854.5197 975.4455 1027.8746 Red. masses -- 1.2447 2.9019 1.7801 Frc consts -- 0.5355 1.6268 1.1081 IR Inten -- 5.0380 0.3717 0.0000 Raman Activ -- 0.0000 0.0000 9.6980 Depolar (P) -- 0.4477 0.2488 0.2247 Depolar (U) -- 0.6185 0.3984 0.3669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.06 0.19 -0.10 0.05 -0.06 0.11 -0.08 2 1 0.15 0.38 -0.28 0.25 -0.06 0.02 -0.08 -0.04 -0.02 3 1 -0.04 -0.01 0.45 0.13 -0.09 0.13 -0.22 0.12 -0.16 4 6 -0.05 -0.05 -0.06 0.19 -0.10 0.05 0.06 -0.11 0.08 5 1 -0.04 -0.01 0.45 0.13 -0.09 0.13 0.22 -0.12 0.16 6 1 0.15 0.38 -0.28 0.25 -0.06 0.02 0.08 0.04 0.02 7 6 0.00 0.01 0.04 -0.10 0.11 -0.03 0.03 -0.05 0.05 8 6 0.02 0.01 0.00 -0.11 0.02 -0.03 0.06 -0.04 0.03 9 1 0.08 0.01 0.00 -0.04 0.12 -0.01 -0.18 -0.06 -0.03 10 1 0.03 -0.05 -0.12 -0.31 -0.36 -0.07 0.30 0.34 -0.10 11 1 0.09 0.01 0.07 0.25 0.01 0.05 -0.34 -0.03 -0.05 12 6 0.00 0.01 0.04 -0.10 0.11 -0.03 -0.03 0.05 -0.05 13 6 0.02 0.01 0.00 -0.11 0.02 -0.03 -0.06 0.04 -0.03 14 1 0.08 0.01 0.00 -0.04 0.12 -0.01 0.18 0.06 0.03 15 1 0.03 -0.05 -0.12 -0.31 -0.36 -0.07 -0.30 -0.34 0.10 16 1 0.09 0.01 0.07 0.25 0.01 0.05 0.34 0.03 0.05 13 14 15 A A A Frequencies -- 1050.4410 1095.1739 1112.1320 Red. masses -- 2.8379 1.6677 1.2406 Frc consts -- 1.8450 1.1785 0.9041 IR Inten -- 0.0000 0.0000 153.0295 Raman Activ -- 14.2748 9.4969 0.0000 Depolar (P) -- 0.5901 0.2236 0.6115 Depolar (U) -- 0.7422 0.3655 0.7589 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.08 -0.09 -0.01 0.01 0.16 0.00 0.00 0.00 2 1 0.41 -0.19 -0.05 0.12 -0.26 0.21 0.00 -0.01 0.01 3 1 0.15 0.07 -0.31 -0.21 0.01 -0.12 -0.02 0.00 0.00 4 6 -0.25 -0.08 0.09 0.01 -0.01 -0.16 0.00 0.00 0.00 5 1 -0.15 -0.07 0.31 0.21 -0.01 0.12 -0.02 0.00 0.00 6 1 -0.41 0.19 0.05 -0.12 0.26 -0.21 0.00 -0.01 0.01 7 6 -0.04 0.04 -0.02 0.01 0.01 -0.04 0.00 0.00 -0.01 8 6 -0.05 -0.02 -0.02 0.02 -0.03 -0.05 -0.03 0.00 0.10 9 1 -0.21 0.05 -0.11 -0.16 0.01 -0.08 0.05 0.00 -0.21 10 1 -0.06 0.00 0.01 -0.04 0.12 0.44 0.10 0.01 -0.31 11 1 -0.12 -0.02 -0.03 -0.20 -0.02 0.06 0.15 0.00 -0.56 12 6 0.04 -0.04 0.02 -0.01 -0.01 0.04 0.00 0.00 -0.01 13 6 0.05 0.02 0.02 -0.02 0.03 0.05 -0.03 0.00 0.10 14 1 0.21 -0.05 0.11 0.16 -0.01 0.08 0.05 0.00 -0.22 15 1 0.06 0.00 -0.01 0.04 -0.12 -0.44 0.10 0.01 -0.31 16 1 0.12 0.02 0.03 0.20 0.02 -0.06 0.15 0.00 -0.56 16 17 18 A A A Frequencies -- 1113.7002 1160.2190 1175.0478 Red. masses -- 1.2591 1.1755 1.3870 Frc consts -- 0.9202 0.9323 1.1283 IR Inten -- 0.0011 1.9287 0.0005 Raman Activ -- 4.6180 0.0000 18.2186 Depolar (P) -- 0.5569 0.7477 0.6272 Depolar (U) -- 0.7154 0.8556 0.7709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.02 -0.01 0.01 0.01 0.00 0.05 2 1 -0.04 0.09 -0.07 0.19 -0.05 -0.04 0.02 -0.06 0.07 3 1 0.07 0.00 0.02 -0.16 0.01 0.06 -0.02 -0.01 -0.05 4 6 0.00 0.00 0.05 0.02 -0.01 0.01 -0.01 0.00 -0.05 5 1 -0.07 0.00 -0.02 -0.16 0.01 0.06 0.02 0.01 0.06 6 1 0.04 -0.09 0.07 0.19 -0.05 -0.04 -0.02 0.06 -0.07 7 6 0.00 -0.01 0.02 -0.03 0.03 0.05 0.03 0.01 -0.10 8 6 0.03 0.01 -0.09 0.03 -0.03 -0.04 -0.02 -0.01 0.05 9 1 -0.02 -0.01 0.28 -0.07 0.03 -0.48 -0.20 0.01 0.55 10 1 -0.07 -0.03 0.18 0.00 0.13 0.35 0.10 0.01 -0.35 11 1 -0.12 0.01 0.58 -0.15 -0.02 -0.15 -0.05 0.00 0.08 12 6 0.00 0.01 -0.02 -0.03 0.03 0.05 -0.03 -0.01 0.10 13 6 -0.03 -0.01 0.09 0.03 -0.03 -0.04 0.02 0.00 -0.05 14 1 0.02 0.01 -0.28 -0.07 0.03 -0.48 0.19 -0.01 -0.54 15 1 0.07 0.03 -0.18 0.00 0.13 0.35 -0.10 -0.01 0.34 16 1 0.12 -0.01 -0.58 -0.15 -0.02 -0.15 0.05 0.00 -0.08 19 20 21 A A A Frequencies -- 1177.2730 1305.5520 1377.4533 Red. masses -- 1.2545 1.9289 1.3245 Frc consts -- 1.0244 1.9371 1.4806 IR Inten -- 9.6423 0.0000 1.7944 Raman Activ -- 0.0008 4.8398 0.0000 Depolar (P) -- 0.6288 0.7366 0.6444 Depolar (U) -- 0.7721 0.8483 0.7837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 -0.01 0.14 0.02 -0.02 0.06 0.03 2 1 -0.16 0.02 0.03 -0.02 -0.16 0.13 0.48 -0.12 -0.08 3 1 0.24 -0.01 -0.10 -0.16 0.13 -0.27 -0.40 0.09 -0.02 4 6 -0.03 0.02 -0.01 0.01 -0.14 -0.02 -0.02 0.06 0.03 5 1 0.24 -0.01 -0.09 0.16 -0.13 0.27 -0.40 0.09 -0.02 6 1 -0.16 0.02 0.03 0.02 0.16 -0.13 0.48 -0.12 -0.08 7 6 0.01 -0.05 0.06 0.06 -0.11 0.02 0.05 -0.06 -0.02 8 6 -0.02 0.05 -0.03 -0.06 0.05 -0.02 -0.04 0.02 -0.01 9 1 0.38 -0.04 -0.25 0.30 -0.11 0.08 0.08 -0.06 0.08 10 1 -0.20 -0.20 0.15 -0.21 -0.26 -0.05 -0.13 -0.15 -0.02 11 1 0.28 0.03 -0.01 0.27 0.04 0.07 0.10 0.01 0.01 12 6 0.01 -0.05 0.06 -0.06 0.11 -0.02 0.05 -0.06 -0.02 13 6 -0.02 0.05 -0.03 0.06 -0.05 0.02 -0.04 0.02 -0.01 14 1 0.38 -0.04 -0.25 -0.30 0.11 -0.08 0.08 -0.06 0.08 15 1 -0.20 -0.20 0.16 0.21 0.26 0.05 -0.13 -0.15 -0.02 16 1 0.28 0.03 -0.01 -0.27 -0.04 -0.07 0.10 0.01 0.01 22 23 24 A A A Frequencies -- 1429.7819 1443.4944 1469.5944 Red. masses -- 1.2821 1.1096 1.2536 Frc consts -- 1.5442 1.3622 1.5952 IR Inten -- 0.3837 0.0000 1.1938 Raman Activ -- 0.0000 75.1914 0.0004 Depolar (P) -- 0.6072 0.5868 0.2721 Depolar (U) -- 0.7556 0.7396 0.4278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.05 -0.02 -0.02 -0.03 0.02 0.01 -0.01 2 1 0.42 -0.03 -0.12 0.43 0.01 -0.20 -0.09 0.02 0.03 3 1 0.47 -0.07 -0.14 -0.37 0.02 0.17 -0.17 0.04 0.03 4 6 -0.08 -0.01 0.05 0.02 0.02 0.03 0.02 0.01 -0.01 5 1 0.47 -0.07 -0.14 0.37 -0.02 -0.17 -0.17 0.04 0.02 6 1 0.42 -0.03 -0.12 -0.43 -0.01 0.20 -0.09 0.02 0.03 7 6 -0.02 0.04 -0.04 0.02 0.01 -0.01 0.00 0.06 0.01 8 6 0.01 -0.03 0.01 -0.03 -0.03 -0.01 -0.03 -0.08 -0.01 9 1 0.14 0.04 0.07 0.26 0.02 0.10 0.56 0.08 0.15 10 1 0.05 0.08 0.05 -0.05 -0.06 -0.01 -0.01 -0.03 -0.01 11 1 -0.07 -0.02 -0.05 -0.14 -0.04 -0.04 -0.30 -0.08 -0.08 12 6 -0.02 0.04 -0.04 -0.02 -0.01 0.01 0.00 0.06 0.01 13 6 0.01 -0.03 0.01 0.03 0.03 0.01 -0.03 -0.08 -0.01 14 1 0.14 0.04 0.07 -0.26 -0.02 -0.10 0.56 0.08 0.15 15 1 0.05 0.08 0.05 0.05 0.06 0.01 -0.01 -0.03 -0.01 16 1 -0.07 -0.02 -0.05 0.14 0.04 0.04 -0.30 -0.08 -0.08 25 26 27 A A A Frequencies -- 1471.1854 1497.7101 1613.8062 Red. masses -- 1.2664 1.3063 1.1759 Frc consts -- 1.6149 1.7264 1.8044 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.3098 9.8957 42.4553 Depolar (P) -- 0.2648 0.5647 0.4637 Depolar (U) -- 0.4187 0.7218 0.6336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.02 -0.11 0.03 0.02 0.02 0.01 -0.01 2 1 0.24 0.01 -0.12 0.41 0.00 -0.16 0.05 -0.14 0.04 3 1 -0.18 -0.01 0.11 0.48 -0.04 -0.23 -0.06 0.02 0.14 4 6 0.02 0.03 0.02 0.11 -0.03 -0.02 -0.02 -0.01 0.01 5 1 0.18 0.01 -0.11 -0.48 0.04 0.23 0.06 -0.02 -0.14 6 1 -0.24 -0.01 0.12 -0.41 0.00 0.16 -0.05 0.14 -0.04 7 6 0.02 -0.07 0.00 -0.01 0.00 -0.02 -0.08 -0.02 -0.02 8 6 0.01 0.07 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 9 1 -0.52 -0.08 -0.14 0.04 0.00 0.00 0.18 -0.02 0.06 10 1 -0.03 -0.03 -0.01 0.03 0.06 0.03 0.22 0.42 0.07 11 1 0.26 0.07 0.07 0.05 0.00 -0.02 0.40 -0.01 0.12 12 6 -0.02 0.07 0.00 0.01 0.00 0.02 0.08 0.02 0.02 13 6 -0.01 -0.07 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 14 1 0.52 0.08 0.13 -0.04 0.00 0.00 -0.18 0.02 -0.06 15 1 0.03 0.03 0.01 -0.03 -0.06 -0.03 -0.22 -0.42 -0.07 16 1 -0.26 -0.07 -0.07 -0.05 0.00 0.02 -0.40 0.01 -0.12 28 29 30 A A A Frequencies -- 1617.2426 1647.0849 1656.2240 Red. masses -- 1.1808 1.0888 1.0989 Frc consts -- 1.8196 1.7404 1.7759 IR Inten -- 2.7006 0.0000 12.6754 Raman Activ -- 0.0000 22.3540 0.0000 Depolar (P) -- 0.5519 0.7448 0.7497 Depolar (U) -- 0.7112 0.8537 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.03 -0.03 0.04 0.02 -0.04 0.05 2 1 -0.03 0.10 -0.04 -0.02 0.46 -0.15 -0.01 0.47 -0.15 3 1 0.08 -0.02 -0.09 -0.21 -0.03 -0.44 -0.17 -0.04 -0.46 4 6 -0.02 -0.01 0.01 -0.03 0.03 -0.04 0.02 -0.04 0.05 5 1 0.08 -0.02 -0.09 0.21 0.03 0.44 -0.17 -0.04 -0.46 6 1 -0.03 0.10 -0.04 0.02 -0.46 0.15 -0.01 0.47 -0.15 7 6 0.08 0.02 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 8 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 -0.20 0.02 -0.06 0.04 0.00 0.00 0.02 0.00 -0.01 10 1 -0.22 -0.43 -0.07 0.05 0.10 0.02 0.03 0.07 0.01 11 1 -0.41 0.02 -0.12 0.10 -0.01 0.02 0.07 0.00 0.01 12 6 0.08 0.02 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 13 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.20 0.02 -0.06 -0.04 0.00 0.00 0.02 0.00 -0.01 15 1 -0.22 -0.43 -0.06 -0.05 -0.10 -0.02 0.03 0.07 0.01 16 1 -0.41 0.02 -0.12 -0.10 0.01 -0.02 0.07 0.00 0.01 31 32 33 A A A Frequencies -- 1855.5920 1858.1073 3198.7615 Red. masses -- 4.0006 4.0480 1.0574 Frc consts -- 8.1159 8.2343 6.3744 IR Inten -- 0.0007 16.8606 0.0013 Raman Activ -- 55.9158 0.0023 141.9198 Depolar (P) -- 0.1643 0.1668 0.1442 Depolar (U) -- 0.2823 0.2859 0.2521 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 -0.04 -0.01 -0.01 -0.01 0.02 -0.04 2 1 0.11 -0.04 -0.01 -0.08 0.04 -0.01 0.18 0.21 0.50 3 1 -0.10 0.01 -0.02 0.12 -0.02 0.01 -0.04 -0.42 0.01 4 6 -0.03 -0.01 -0.01 -0.04 -0.01 -0.01 0.01 -0.02 0.04 5 1 0.10 -0.01 0.02 0.12 -0.02 0.00 0.04 0.42 -0.01 6 1 -0.11 0.04 0.01 -0.08 0.04 -0.01 -0.18 -0.20 -0.50 7 6 -0.24 -0.10 -0.07 0.24 0.10 0.07 0.00 0.00 0.00 8 6 0.21 0.12 0.06 -0.21 -0.12 -0.06 0.00 0.00 0.00 9 1 0.24 -0.13 0.07 -0.26 0.13 -0.07 0.00 -0.01 0.00 10 1 0.02 -0.34 0.01 -0.02 0.34 -0.01 0.00 0.00 0.00 11 1 -0.32 0.16 -0.09 0.32 -0.17 0.09 0.00 0.01 0.00 12 6 0.24 0.10 0.07 0.24 0.10 0.07 0.00 0.00 0.00 13 6 -0.21 -0.12 -0.06 -0.21 -0.12 -0.06 0.00 0.00 0.00 14 1 -0.24 0.13 -0.07 -0.25 0.13 -0.07 0.00 0.01 0.00 15 1 -0.02 0.34 -0.01 -0.02 0.33 -0.01 0.00 0.00 0.00 16 1 0.33 -0.17 0.09 0.32 -0.16 0.09 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3206.0652 3228.9285 3253.1506 Red. masses -- 1.0580 1.1026 1.1048 Frc consts -- 6.4073 6.7731 6.8886 IR Inten -- 48.2001 0.0001 24.1000 Raman Activ -- 0.0035 111.2078 0.0002 Depolar (P) -- 0.1097 0.7444 0.3807 Depolar (U) -- 0.1977 0.8535 0.5514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 -0.06 -0.03 -0.02 -0.06 -0.03 2 1 0.16 0.19 0.47 0.13 0.13 0.37 0.14 0.15 0.40 3 1 -0.05 -0.45 0.02 0.05 0.56 -0.04 0.05 0.52 -0.04 4 6 -0.01 0.02 -0.04 0.01 0.06 0.03 -0.02 -0.06 -0.03 5 1 -0.05 -0.46 0.02 -0.05 -0.56 0.04 0.05 0.52 -0.04 6 1 0.17 0.19 0.47 -0.13 -0.13 -0.37 0.14 0.15 0.40 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 10 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.01 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.02 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 15 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 16 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 37 38 39 A A A Frequencies -- 3302.9436 3304.1892 3315.8794 Red. masses -- 1.0706 1.0694 1.0842 Frc consts -- 6.8813 6.8791 7.0234 IR Inten -- 0.0140 41.4166 7.5915 Raman Activ -- 48.9409 0.0166 95.8518 Depolar (P) -- 0.6402 0.5450 0.1521 Depolar (U) -- 0.7806 0.7055 0.2640 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 1 0.01 0.01 0.03 0.02 0.02 0.06 0.02 0.02 0.05 3 1 0.00 0.05 0.00 0.01 0.11 -0.01 0.00 0.05 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 -0.04 0.00 0.01 0.11 -0.01 0.00 0.03 0.00 6 1 -0.01 -0.01 -0.03 0.02 0.02 0.06 0.01 0.01 0.02 7 6 0.00 -0.05 0.00 0.00 -0.04 0.00 -0.01 -0.06 0.00 8 6 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 0.04 0.04 0.01 9 1 -0.01 0.55 0.00 -0.01 0.49 0.00 -0.01 0.62 0.00 10 1 0.30 -0.17 0.09 0.30 -0.17 0.09 -0.33 0.19 -0.09 11 1 0.00 0.30 0.00 0.00 0.30 0.00 -0.01 -0.66 0.00 12 6 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 13 6 0.03 0.01 0.01 -0.03 -0.01 -0.01 0.00 0.01 0.00 14 1 0.01 -0.53 0.00 -0.01 0.51 0.00 0.00 0.09 0.00 15 1 -0.29 0.16 -0.08 0.31 -0.18 0.09 -0.03 0.02 -0.01 16 1 0.00 -0.29 0.00 0.00 0.32 0.00 0.00 -0.07 0.00 40 41 42 A A A Frequencies -- 3315.9144 3385.4280 3385.4799 Red. masses -- 1.0839 1.1139 1.1139 Frc consts -- 7.0220 7.5219 7.5221 IR Inten -- 4.6205 0.6529 44.6387 Raman Activ -- 157.6628 151.3740 2.2157 Depolar (P) -- 0.1523 0.5935 0.5932 Depolar (U) -- 0.2644 0.7449 0.7447 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 3 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 6 1 -0.02 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 7 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 6 0.01 0.01 0.00 -0.04 0.06 -0.01 -0.03 0.05 -0.01 9 1 0.00 0.06 0.00 0.00 -0.13 0.00 0.00 -0.11 0.00 10 1 -0.05 0.03 -0.01 0.52 -0.27 0.15 0.41 -0.21 0.12 11 1 0.00 -0.09 0.00 -0.02 -0.48 -0.01 -0.01 -0.37 0.00 12 6 0.01 0.06 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 13 6 -0.04 -0.04 -0.01 0.03 -0.05 0.01 -0.04 0.06 -0.01 14 1 0.01 -0.61 0.00 0.00 0.10 0.00 0.00 -0.13 0.00 15 1 0.33 -0.19 0.09 -0.41 0.21 -0.12 0.52 -0.27 0.15 16 1 0.01 0.67 0.00 0.01 0.37 0.00 -0.02 -0.48 -0.01 ------------------- - 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 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 113.455131323.314691340.25213 X 0.99998 0.00413 0.00571 Y -0.00386 0.99890 -0.04677 Z -0.00589 0.04674 0.99889 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76342 0.06545 0.06463 Rotational constants (GHZ): 15.90709 1.36380 1.34657 Zero-point vibrational energy 401689.0 (Joules/Mol) 96.00598 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.64 123.32 167.23 357.97 541.69 (Kelvin) 639.73 727.35 981.62 1071.54 1229.46 1403.45 1478.88 1511.35 1575.71 1600.11 1602.36 1669.29 1690.63 1693.83 1878.40 1981.85 2057.13 2076.86 2114.42 2116.71 2154.87 2321.90 2326.85 2369.78 2382.93 2669.78 2673.40 4602.30 4612.81 4645.70 4680.55 4752.19 4753.99 4770.80 4770.86 4870.87 4870.94 Zero-point correction= 0.152995 (Hartree/Particle) Thermal correction to Energy= 0.159969 Thermal correction to Enthalpy= 0.160913 Thermal correction to Gibbs Free Energy= 0.121621 Sum of electronic and zero-point Energies= -231.539540 Sum of electronic and thermal Energies= -231.532566 Sum of electronic and thermal Enthalpies= -231.531622 Sum of electronic and thermal Free Energies= -231.570914 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.382 23.385 82.698 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.801 Vibrational 98.605 17.424 16.768 Vibration 1 0.598 1.968 4.116 Vibration 2 0.601 1.959 3.756 Vibration 3 0.608 1.936 3.162 Vibration 4 0.662 1.765 1.739 Vibration 5 0.747 1.520 1.053 Vibration 6 0.804 1.373 0.812 Vibration 7 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.114356D-55 -55.941739 -128.810615 Total V=0 0.269805D+15 14.431050 33.228720 Vib (Bot) 0.243658D-68 -68.613220 -157.987778 Vib (Bot) 1 0.289049D+01 0.460972 1.061426 Vib (Bot) 2 0.240063D+01 0.380325 0.875730 Vib (Bot) 3 0.175976D+01 0.245454 0.565180 Vib (Bot) 4 0.784885D+00 -0.105194 -0.242218 Vib (Bot) 5 0.481405D+00 -0.317489 -0.731046 Vib (Bot) 6 0.387357D+00 -0.411889 -0.948410 Vib (Bot) 7 0.323510D+00 -0.490112 -1.128525 Vib (V=0) 0.574870D+02 1.759569 4.051558 Vib (V=0) 1 0.343342D+01 0.535727 1.233556 Vib (V=0) 2 0.295214D+01 0.470138 1.082532 Vib (V=0) 3 0.232942D+01 0.367247 0.845618 Vib (V=0) 4 0.143062D+01 0.155523 0.358105 Vib (V=0) 5 0.119408D+01 0.077034 0.177378 Vib (V=0) 6 0.113249D+01 0.054035 0.124420 Vib (V=0) 7 0.109553D+01 0.039625 0.091240 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160577D+06 5.205683 11.986529 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033379 0.000003846 0.000029549 2 1 -0.000004665 0.000003810 -0.000008965 3 1 -0.000012021 0.000001220 -0.000004530 4 6 -0.000030482 -0.000006636 -0.000034561 5 1 0.000010024 0.000002219 0.000001351 6 1 0.000012470 0.000000452 -0.000000054 7 6 -0.000009229 -0.000008370 0.000024202 8 6 0.000001730 -0.000004324 -0.000025955 9 1 0.000001858 -0.000000394 -0.000009259 10 1 0.000000166 0.000002083 0.000004476 11 1 0.000002164 0.000004488 0.000006945 12 6 0.000001965 -0.000009114 0.000039226 13 6 -0.000001946 0.000011269 0.000002797 14 1 -0.000002970 0.000005901 -0.000018131 15 1 0.000000135 -0.000001787 -0.000000559 16 1 -0.000002580 -0.000004664 -0.000006532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039226 RMS 0.000013346 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 --- 0.00050 0.00077 0.00124 0.00451 0.01330 Eigenvalues --- 0.01578 0.01722 0.03495 0.03606 0.04134 Eigenvalues --- 0.05654 0.06000 0.07432 0.07454 0.07905 Eigenvalues --- 0.09023 0.09844 0.10808 0.11187 0.13841 Eigenvalues --- 0.16246 0.16814 0.18340 0.20648 0.21201 Eigenvalues --- 0.24759 0.26927 0.28981 0.35446 0.47934 Eigenvalues --- 0.55988 0.63160 0.64846 0.75799 0.81830 Eigenvalues --- 0.89473 0.90962 0.93988 1.05870 1.07847 Eigenvalues --- 1.70242 1.70264 Angle between quadratic step and forces= 81.53 degrees. Linear search not attempted -- first point. TrRot= 0.000002 -0.000004 0.000013 -0.000001 0.000001 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.02796 0.00003 0.00000 -0.00011 -0.00010 1.02785 Y1 0.32133 0.00000 0.00000 -0.00023 -0.00023 0.32110 Z1 0.99651 0.00003 0.00000 0.00017 0.00018 0.99669 X2 0.39730 0.00000 0.00000 -0.00044 -0.00044 0.39687 Y2 -0.37198 0.00000 0.00000 -0.00056 -0.00056 -0.37254 Z2 2.82133 -0.00001 0.00000 -0.00010 -0.00009 2.82124 X3 1.22750 -0.00001 0.00000 -0.00037 -0.00036 1.22714 Y3 2.35662 0.00000 0.00000 -0.00023 -0.00023 2.35638 Z3 1.13758 0.00000 0.00000 0.00046 0.00047 1.13805 X4 -1.02792 -0.00003 0.00000 0.00007 0.00007 -1.02784 Y4 -0.32113 -0.00001 0.00000 0.00001 0.00001 -0.32111 Z4 -0.99634 -0.00003 0.00000 -0.00032 -0.00030 -0.99664 X5 -1.22736 0.00001 0.00000 0.00023 0.00023 -1.22713 Y5 -2.35643 0.00000 0.00000 0.00003 0.00003 -2.35640 Z5 -1.13746 0.00000 0.00000 -0.00055 -0.00054 -1.13800 X6 -0.39736 0.00001 0.00000 0.00050 0.00050 -0.39686 Y6 0.37226 0.00000 0.00000 0.00027 0.00027 0.37253 Z6 -2.82113 0.00000 0.00000 -0.00007 -0.00006 -2.82119 X7 3.53428 -0.00001 0.00000 -0.00009 -0.00009 3.53419 Y7 -0.85807 -0.00001 0.00000 -0.00006 -0.00008 -0.85815 Z7 0.31983 0.00002 0.00000 0.00008 0.00009 0.31992 X8 5.58674 0.00000 0.00000 -0.00016 -0.00016 5.58658 Y8 0.41348 0.00000 0.00000 0.00008 0.00006 0.41354 Z8 -0.27722 -0.00003 0.00000 0.00007 0.00007 -0.27715 X9 3.57219 0.00000 0.00000 -0.00007 -0.00008 3.57211 Y9 -2.89282 0.00000 0.00000 -0.00006 -0.00008 -2.89290 Z9 0.31433 -0.00001 0.00000 -0.00055 -0.00054 0.31379 X10 7.31895 0.00000 0.00000 -0.00017 -0.00017 7.31878 Y10 -0.51953 0.00000 0.00000 0.00022 0.00019 -0.51933 Z10 -0.77050 0.00000 0.00000 -0.00018 -0.00018 -0.77068 X11 5.62207 0.00000 0.00000 -0.00014 -0.00013 5.62194 Y11 2.44391 0.00000 0.00000 0.00010 0.00008 2.44399 Z11 -0.29241 0.00001 0.00000 0.00068 0.00069 -0.29172 X12 -3.53425 0.00000 0.00000 0.00006 0.00006 -3.53419 Y12 0.85811 -0.00001 0.00000 0.00002 0.00002 0.85813 Z12 -0.31952 0.00004 0.00000 -0.00037 -0.00035 -0.31987 X13 -5.58682 0.00000 0.00000 0.00025 0.00025 -5.58657 Y13 -0.41370 0.00001 0.00000 0.00013 0.00014 -0.41356 Z13 0.27666 0.00000 0.00000 0.00052 0.00054 0.27720 X14 -3.57189 0.00000 0.00000 -0.00022 -0.00021 -3.57210 Y14 2.89284 0.00001 0.00000 0.00003 0.00004 2.89288 Z14 -0.31206 -0.00002 0.00000 -0.00170 -0.00168 -0.31374 X15 -7.31901 0.00000 0.00000 0.00024 0.00024 -7.31877 Y15 0.51911 0.00000 0.00000 0.00019 0.00021 0.51932 Z15 0.77038 0.00000 0.00000 0.00033 0.00035 0.77073 X16 -5.62232 0.00000 0.00000 0.00038 0.00038 -5.62194 Y16 -2.44413 0.00000 0.00000 0.00012 0.00013 -2.44400 Z16 0.29043 -0.00001 0.00000 0.00133 0.00135 0.29178 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001680 0.001800 YES RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-1.964589D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP80|Freq|RHF|3-21G|C6H10|NHT10|01-Nov-2012|0||# freq h f/3-21g geom=connectivity||hxdn anti2 freq||0,1|C,0.543971,0.170041,0. 527328|H,0.210244,-0.196844,1.492981|H,0.649563,1.247068,0.601982|C,-0 .543951,-0.169933,-0.527238|H,-0.64949,-1.246967,-0.601919|H,-0.210272 ,0.19699,-1.492876|C,1.870261,-0.45407,0.169247|C,2.956376,0.218806,-0 .146697|H,1.890321,-1.530814,0.166335|H,3.87302,-0.274922,-0.407732|H, 2.975072,1.293261,-0.154737|C,-1.870243,0.45409,-0.169082|C,-2.95642,- 0.21892,0.1464|H,-1.890163,1.530826,-0.165136|H,-3.873055,0.2747,0.407 667|H,-2.975201,-1.293378,0.153687||Version=EM64W-G09RevC.01|State=1-A |HF=-231.6925353|RMSD=4.052e-009|RMSF=1.335e-005|ZeroPoint=0.1529953|T hermal=0.1599693|Dipole=0.0000543,-0.0000091,0.0001249|DipoleDeriv=0.0 067399,0.0071675,-0.0011658,0.0438289,0.0872173,-0.0147065,0.0173458,- 0.0209155,0.1499645,-0.0024892,-0.0232839,0.0643604,0.0117257,0.052417 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DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 01 01:09:17 2012.