Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4344. 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: EM64W-G09RevD.01 13-Apr-2013 02-Dec-2013 ****************************************** %chk=H:\Comp Phys\Optimising reactants and products\DW_APP2_HEXA_FREQ_321G.chk Default route: MaxDisk=10GB --------------------------------- # 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=2,140=1/1,2,3; 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; ------------------ APP Hexadiene FREQ ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.9563 0.21891 -0.14666 C 1.87023 -0.45412 0.16918 H 3.87293 -0.27468 -0.40798 H 2.97502 1.29338 -0.15414 H 1.89027 -1.53086 0.16571 C 0.54394 0.16982 0.5275 H 0.21015 -0.19745 1.49297 H 0.64945 1.24683 0.60253 C -0.54392 -0.16983 -0.52736 H -0.2101 0.19742 -1.49282 H -0.64942 -1.24684 -0.60239 C -1.8702 0.45413 -0.16912 C -2.95634 -0.21891 0.14648 H -1.8902 1.53087 -0.16537 H -3.87298 0.2747 0.40772 H -2.97516 -1.29337 0.15365 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 2.956303 0.218914 -0.146657 2 6 0 1.870234 -0.454121 0.169178 3 1 0 3.872929 -0.274675 -0.407978 4 1 0 2.975022 1.293377 -0.154142 5 1 0 1.890274 -1.530858 0.165714 6 6 0 0.543936 0.169819 0.527496 7 1 0 0.210148 -0.197445 1.492968 8 1 0 0.649448 1.246825 0.602528 9 6 0 -0.543923 -0.169830 -0.527355 10 1 0 -0.210104 0.197419 -1.492818 11 1 0 -0.649415 -1.246844 -0.602388 12 6 0 -1.870204 0.454128 -0.169120 13 6 0 -2.956340 -0.218908 0.146478 14 1 0 -1.890196 1.530868 -0.165374 15 1 0 -3.872978 0.274697 0.407717 16 1 0 -2.975160 -1.293372 0.153650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316159 0.000000 3 H 1.073369 2.091912 0.000000 4 H 1.074652 2.092568 1.824680 0.000000 5 H 2.072606 1.076929 2.416203 3.042251 0.000000 6 C 2.505276 1.508893 3.486385 2.763547 2.199049 7 H 3.225382 2.138735 4.127411 3.546837 2.522383 8 H 2.634285 2.138066 3.704985 2.446019 3.073431 9 C 3.542264 2.528662 4.419709 3.829261 2.873684 10 H 3.440748 2.741266 4.250989 3.624666 3.185790 11 H 3.918844 2.751791 4.629741 4.448617 2.668457 12 C 4.832287 3.863967 5.794116 4.917395 4.265381 13 C 5.936073 4.832355 6.851967 6.128494 5.021081 14 H 5.020969 4.265318 6.044208 4.871024 4.876037 15 H 6.851972 5.794183 7.808088 6.946114 6.044309 16 H 6.128576 4.917563 6.946185 6.495435 4.871241 6 7 8 9 10 6 C 0.000000 7 H 1.085557 0.000000 8 H 1.084760 1.752650 0.000000 9 C 1.552903 2.156639 2.169719 0.000000 10 H 2.156619 3.040962 2.496108 1.085553 0.000000 11 H 2.169714 2.496118 3.058963 1.084766 1.752642 12 C 2.528671 2.741341 2.751809 1.508866 2.138693 13 C 3.542346 3.440951 3.918936 2.505238 3.225280 14 H 2.873590 3.185688 2.668360 2.199058 2.522480 15 H 4.419782 4.251189 4.629829 3.486341 4.127306 16 H 3.829455 3.625054 4.448806 2.763517 3.546667 11 12 13 14 15 11 H 0.000000 12 C 2.138072 0.000000 13 C 2.634266 1.316158 0.000000 14 H 3.073468 1.076932 2.072590 0.000000 15 H 3.704964 2.091899 1.073367 2.416159 0.000000 16 H 2.445986 2.092574 1.074653 3.042245 1.824683 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 2.956303 0.218914 -0.146657 2 6 0 1.870234 -0.454121 0.169178 3 1 0 3.872929 -0.274675 -0.407978 4 1 0 2.975022 1.293377 -0.154142 5 1 0 1.890274 -1.530858 0.165714 6 6 0 0.543936 0.169819 0.527496 7 1 0 0.210148 -0.197445 1.492968 8 1 0 0.649448 1.246825 0.602528 9 6 0 -0.543923 -0.169830 -0.527355 10 1 0 -0.210104 0.197419 -1.492818 11 1 0 -0.649415 -1.246844 -0.602388 12 6 0 -1.870204 0.454128 -0.169120 13 6 0 -2.956340 -0.218908 0.146478 14 1 0 -1.890196 1.530868 -0.165374 15 1 0 -3.872978 0.274697 0.407717 16 1 0 -2.975160 -1.293372 0.153650 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9047884 1.3638493 1.3466286 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0939770714 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535294 A.U. after 11 cycles NFock= 11 Conv=0.41D-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=4697428. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 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= 3.92D-09 1.34D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.40D-10 5.23D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.59D-12 7.71D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.43D-13 8.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.32D-15 Solved reduced A of dimension 28 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.81D+00 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=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=4697796. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 3.92D-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= 1.82D-03 9.77D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-05 7.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 6.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 3.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-12 2.97D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. Isotropic polarizability for W= 0.000000 57.78 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) 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 -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05402 -0.97642 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65914 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56626 -0.56537 -0.52797 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46366 -0.37255 -0.35296 Alpha virt. eigenvalues -- 0.18370 0.19660 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34211 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43784 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60383 0.60432 0.85537 0.90360 0.92872 Alpha virt. eigenvalues -- 0.94064 0.98693 0.99996 1.01560 1.01847 Alpha virt. eigenvalues -- 1.09461 1.10508 1.11893 1.12369 1.12456 Alpha virt. eigenvalues -- 1.19320 1.21502 1.27302 1.30309 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42241 Alpha virt. eigenvalues -- 1.43027 1.46180 1.62115 1.66277 1.72137 Alpha virt. eigenvalues -- 1.76261 1.81098 1.98568 2.16362 2.22782 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195543 0.544582 0.396009 0.399799 -0.040979 -0.080087 2 C 0.544582 5.268828 -0.051139 -0.054801 0.398238 0.273828 3 H 0.396009 -0.051139 0.466150 -0.021670 -0.002115 0.002628 4 H 0.399799 -0.054801 -0.021670 0.469531 0.002310 -0.001950 5 H -0.040979 0.398238 -0.002115 0.002310 0.459310 -0.040155 6 C -0.080087 0.273828 0.002628 -0.001950 -0.040155 5.462911 7 H 0.000950 -0.045513 -0.000059 0.000058 -0.000553 0.382651 8 H 0.001784 -0.049634 0.000055 0.002262 0.002211 0.391651 9 C 0.000761 -0.082166 -0.000070 0.000056 -0.000138 0.234620 10 H 0.000918 0.000960 -0.000010 0.000062 0.000209 -0.049121 11 H 0.000182 -0.000105 0.000000 0.000003 0.001403 -0.043494 12 C -0.000055 0.004459 0.000001 -0.000001 -0.000032 -0.082160 13 C 0.000000 -0.000055 0.000000 0.000000 0.000002 0.000762 14 H 0.000002 -0.000032 0.000000 0.000000 0.000000 -0.000139 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000070 16 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000056 7 8 9 10 11 12 1 C 0.000950 0.001784 0.000761 0.000918 0.000182 -0.000055 2 C -0.045513 -0.049634 -0.082166 0.000960 -0.000105 0.004459 3 H -0.000059 0.000055 -0.000070 -0.000010 0.000000 0.000001 4 H 0.000058 0.002262 0.000056 0.000062 0.000003 -0.000001 5 H -0.000553 0.002211 -0.000138 0.000209 0.001403 -0.000032 6 C 0.382651 0.391651 0.234620 -0.049121 -0.043494 -0.082160 7 H 0.500979 -0.022576 -0.049118 0.003366 -0.001045 0.000961 8 H -0.022576 0.499273 -0.043494 -0.001045 0.002813 -0.000105 9 C -0.049118 -0.043494 5.462922 0.382649 0.391653 0.273818 10 H 0.003366 -0.001045 0.382649 0.500987 -0.022576 -0.045520 11 H -0.001045 0.002813 0.391653 -0.022576 0.499270 -0.049632 12 C 0.000961 -0.000105 0.273818 -0.045520 -0.049632 5.268840 13 C 0.000917 0.000182 -0.080093 0.000950 0.001784 0.544580 14 H 0.000209 0.001404 -0.040152 -0.000552 0.002211 0.398240 15 H -0.000010 0.000000 0.002628 -0.000059 0.000055 -0.051142 16 H 0.000061 0.000003 -0.001949 0.000058 0.002262 -0.054800 13 14 15 16 1 C 0.000000 0.000002 0.000000 0.000000 2 C -0.000055 -0.000032 0.000001 -0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000002 0.000000 0.000000 0.000000 6 C 0.000762 -0.000139 -0.000070 0.000056 7 H 0.000917 0.000209 -0.000010 0.000061 8 H 0.000182 0.001404 0.000000 0.000003 9 C -0.080093 -0.040152 0.002628 -0.001949 10 H 0.000950 -0.000552 -0.000059 0.000058 11 H 0.001784 0.002211 0.000055 0.002262 12 C 0.544580 0.398240 -0.051142 -0.054800 13 C 5.195548 -0.040980 0.396010 0.399800 14 H -0.040980 0.459307 -0.002115 0.002309 15 H 0.396010 -0.002115 0.466154 -0.021670 16 H 0.399800 0.002309 -0.021670 0.469529 Mulliken charges: 1 1 C -0.419410 2 C -0.207449 3 H 0.210221 4 H 0.204340 5 H 0.220290 6 C -0.451932 7 H 0.228720 8 H 0.215216 9 C -0.451927 10 H 0.228725 11 H 0.215215 12 C -0.207451 13 C -0.419406 14 H 0.220289 15 H 0.210218 16 H 0.204340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004849 2 C 0.012841 6 C -0.007996 9 C -0.007987 12 C 0.012839 13 C -0.004847 APT charges: 1 1 C -0.143452 2 C 0.024161 3 H 0.029279 4 H 0.036944 5 H 0.011292 6 C 0.081294 7 H -0.018767 8 H -0.020745 9 C 0.081282 10 H -0.018768 11 H -0.020742 12 C 0.024160 13 C -0.143447 14 H 0.011293 15 H 0.029273 16 H 0.036944 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.077229 2 C 0.035453 6 C 0.041782 9 C 0.041771 12 C 0.035453 13 C -0.077230 Electronic spatial extent (au): = 910.2732 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8998 YY= -36.1947 ZZ= -42.0925 XY= 0.0379 XZ= -1.6273 YZ= -0.2385 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1626 YY= 2.8676 ZZ= -3.0302 XY= 0.0379 XZ= -1.6273 YZ= -0.2385 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0020 YYY= 0.0000 ZZZ= 0.0005 XYY= -0.0002 XXY= -0.0009 XXZ= -0.0032 XZZ= 0.0010 YZZ= -0.0001 YYZ= 0.0001 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1492 YYYY= -93.2271 ZZZZ= -87.8227 XXXY= -3.8977 XXXZ= -36.2286 YYYX= 1.7148 YYYZ= -0.1267 ZZZX= -1.0233 ZZZY= -1.3288 XXYY= -183.2044 XXZZ= -217.8937 YYZZ= -33.4084 XXYZ= 1.2358 YYXZ= -0.6184 ZZXY= 0.2030 N-N= 2.130939770714D+02 E-N=-9.643628719026D+02 KE= 2.312828258877D+02 Exact polarizability: 85.798 10.679 54.906 -11.170 -2.521 32.644 Approx polarizability: 61.365 9.975 50.808 -9.480 -3.058 29.389 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 --- -2.0681 -0.7120 0.0006 0.0007 0.0009 3.3390 Low frequencies --- 71.4784 85.7218 116.3170 Diagonal vibrational polarizability: 1.3852287 0.6881699 4.7876817 Diagonal vibrational hyperpolarizability: 0.0062363 0.0051156 0.0107907 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 -- 71.4784 85.7218 116.3170 Red. masses -- 2.6549 2.7317 2.4548 Frc consts -- 0.0080 0.0118 0.0196 IR Inten -- 0.0092 0.0635 0.0000 Raman Activ -- 0.0000 0.0000 12.3552 Depolar (P) -- 0.7358 0.7479 0.7423 Depolar (U) -- 0.8478 0.8558 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.21 -0.05 0.18 -0.03 -0.13 0.02 -0.10 2 6 -0.02 0.00 -0.10 0.06 0.00 -0.04 -0.03 -0.04 0.12 3 1 0.07 0.05 0.24 0.01 0.33 -0.12 -0.11 0.07 -0.11 4 1 0.10 0.03 0.45 -0.20 0.18 0.06 -0.24 0.02 -0.27 5 1 -0.06 0.00 -0.33 0.20 0.01 -0.13 0.06 -0.04 0.29 6 6 -0.04 -0.03 -0.12 0.00 -0.18 0.07 -0.06 -0.09 0.10 7 1 -0.04 -0.05 -0.13 0.06 -0.30 0.04 -0.18 -0.25 -0.01 8 1 -0.06 -0.03 -0.09 -0.11 -0.18 0.16 -0.07 -0.10 0.28 9 6 -0.04 -0.03 -0.12 0.00 -0.18 0.07 0.06 0.09 -0.10 10 1 -0.04 -0.05 -0.13 0.06 -0.30 0.04 0.18 0.25 0.01 11 1 -0.06 -0.03 -0.09 -0.11 -0.18 0.16 0.07 0.10 -0.28 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 -- 248.8117 376.4833 444.6513 Red. masses -- 1.7816 2.5306 1.9624 Frc consts -- 0.0650 0.2113 0.2286 IR Inten -- 0.4343 0.0000 0.0000 Raman Activ -- 0.0000 11.2680 6.8879 Depolar (P) -- 0.7369 0.4790 0.5543 Depolar (U) -- 0.8485 0.6478 0.7133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.03 0.16 0.00 -0.02 0.07 -0.05 -0.04 2 6 0.04 -0.02 0.10 0.17 0.00 0.04 -0.03 0.15 0.02 3 1 0.09 0.10 0.27 0.21 -0.02 0.17 -0.09 -0.29 -0.15 4 1 -0.16 0.04 -0.27 0.12 0.00 -0.28 0.37 -0.05 0.02 5 1 0.17 -0.01 0.41 0.29 0.00 0.28 -0.14 0.14 -0.10 6 6 -0.03 -0.04 -0.14 0.06 -0.08 0.00 -0.07 0.03 0.08 7 1 -0.10 0.05 -0.13 0.10 -0.22 -0.04 -0.09 -0.18 -0.01 8 1 -0.04 -0.03 -0.20 0.04 -0.09 0.17 -0.23 0.04 0.24 9 6 -0.03 -0.04 -0.14 -0.06 0.08 0.00 0.07 -0.03 -0.08 10 1 -0.10 0.05 -0.13 -0.10 0.22 0.04 0.09 0.18 0.01 11 1 -0.04 -0.03 -0.20 -0.04 0.09 -0.17 0.23 -0.04 -0.24 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 0.02 -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 -- 505.5023 682.2449 744.7545 Red. masses -- 1.9490 1.5748 1.4537 Frc consts -- 0.2934 0.4319 0.4751 IR Inten -- 2.7367 0.0000 32.9199 Raman Activ -- 0.0000 23.8507 0.0000 Depolar (P) -- 0.2803 0.5537 0.5889 Depolar (U) -- 0.4379 0.7128 0.7413 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 -0.02 0.03 0.01 -0.03 -0.01 -0.01 0.02 2 6 0.00 0.13 0.00 0.09 -0.04 0.10 -0.04 -0.02 -0.12 3 1 0.01 -0.26 0.10 -0.07 0.08 -0.50 0.14 0.04 0.48 4 1 0.32 -0.03 -0.18 0.05 0.01 0.31 -0.15 -0.01 -0.27 5 1 0.02 0.13 0.10 0.03 -0.04 -0.21 0.01 -0.01 0.18 6 6 -0.10 -0.06 0.01 0.03 0.02 0.06 0.03 0.03 0.05 7 1 -0.05 -0.28 -0.06 -0.09 0.18 0.08 0.16 -0.14 0.03 8 1 -0.29 -0.06 0.20 0.10 0.02 -0.10 0.07 0.01 0.21 9 6 -0.10 -0.06 0.01 -0.03 -0.02 -0.06 0.03 0.03 0.05 10 1 -0.05 -0.28 -0.06 0.09 -0.18 -0.08 0.16 -0.14 0.03 11 1 -0.29 -0.06 0.20 -0.10 -0.02 0.10 0.07 0.01 0.21 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 0.01 -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 -- 854.4960 975.4560 1027.8660 Red. masses -- 1.2446 2.9017 1.7798 Frc consts -- 0.5354 1.6267 1.1079 IR Inten -- 5.0341 0.3721 0.0000 Raman Activ -- 0.0000 0.0000 9.7137 Depolar (P) -- 0.3980 0.5032 0.2247 Depolar (U) -- 0.5693 0.6695 0.3670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.11 0.02 0.03 0.06 -0.04 -0.03 2 6 0.00 -0.01 0.04 -0.10 0.11 0.03 0.03 -0.05 -0.05 3 1 -0.03 0.05 -0.12 -0.31 -0.36 0.07 0.30 0.34 0.10 4 1 -0.09 -0.01 0.07 0.25 0.01 -0.05 -0.34 -0.03 0.05 5 1 -0.08 -0.01 0.00 -0.04 0.12 0.01 -0.18 -0.05 0.03 6 6 0.05 0.05 -0.06 0.19 -0.10 -0.05 -0.06 0.11 0.08 7 1 -0.15 -0.38 -0.28 0.25 -0.06 -0.02 -0.08 -0.04 0.02 8 1 0.04 0.01 0.45 0.13 -0.09 -0.13 -0.22 0.12 0.16 9 6 0.05 0.05 -0.06 0.19 -0.10 -0.05 0.06 -0.11 -0.08 10 1 -0.15 -0.38 -0.28 0.25 -0.06 -0.02 0.08 0.04 -0.02 11 1 0.04 0.01 0.45 0.13 -0.09 -0.13 0.22 -0.12 -0.16 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 -- 1050.3247 1095.1153 1112.1309 Red. masses -- 2.8428 1.6667 1.2407 Frc consts -- 1.8477 1.1777 0.9041 IR Inten -- 0.0000 0.0000 153.0063 Raman Activ -- 14.3108 9.4900 0.0000 Depolar (P) -- 0.5899 0.2233 0.1552 Depolar (U) -- 0.7421 0.3651 0.2687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.02 -0.02 0.03 -0.05 0.03 0.00 0.10 2 6 -0.04 0.04 0.02 -0.01 -0.01 -0.04 0.00 0.00 -0.01 3 1 -0.06 0.00 -0.01 0.04 -0.12 0.43 -0.10 -0.01 -0.31 4 1 -0.12 -0.02 0.03 0.20 0.02 0.06 -0.15 0.00 -0.56 5 1 -0.21 0.05 0.11 0.16 -0.01 -0.08 -0.05 0.00 -0.22 6 6 0.25 0.08 0.09 0.01 -0.01 0.16 0.00 0.00 0.00 7 1 0.42 -0.19 0.05 -0.12 0.26 0.21 0.00 0.01 0.01 8 1 0.16 0.07 0.31 0.21 -0.01 -0.12 0.02 0.00 0.00 9 6 -0.25 -0.08 -0.09 -0.01 0.01 -0.16 0.00 0.00 0.00 10 1 -0.42 0.19 -0.05 0.12 -0.26 -0.21 0.00 0.01 0.01 11 1 -0.16 -0.07 -0.31 -0.21 0.01 0.12 0.02 0.00 0.00 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 -- 1113.6986 1160.2064 1175.0310 Red. masses -- 1.2590 1.1755 1.3869 Frc consts -- 0.9201 0.9322 1.1282 IR Inten -- 0.0000 1.9334 0.0001 Raman Activ -- 4.6074 0.0000 18.2155 Depolar (P) -- 0.5578 0.3493 0.6272 Depolar (U) -- 0.7161 0.5177 0.7709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.09 -0.03 0.03 -0.04 0.02 0.01 0.05 2 6 0.00 0.01 0.02 0.03 -0.03 0.05 -0.03 -0.01 -0.10 3 1 0.07 0.03 0.18 0.00 -0.13 0.35 -0.10 -0.01 -0.35 4 1 0.12 -0.01 0.58 0.15 0.02 -0.15 0.05 0.00 0.08 5 1 0.02 0.01 0.28 0.07 -0.03 -0.48 0.20 -0.01 0.54 6 6 0.00 0.00 -0.05 -0.02 0.01 0.01 -0.01 0.00 0.05 7 1 0.04 -0.09 -0.07 -0.19 0.05 -0.04 -0.02 0.06 0.07 8 1 -0.07 0.00 0.02 0.16 -0.01 0.06 0.02 0.01 -0.05 9 6 0.00 0.00 0.05 -0.02 0.01 0.01 0.01 0.00 -0.05 10 1 -0.04 0.09 0.07 -0.19 0.05 -0.04 0.02 -0.06 -0.07 11 1 0.07 0.00 -0.02 0.16 -0.01 0.06 -0.02 -0.01 0.06 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 -- 1177.2507 1305.5494 1377.4350 Red. masses -- 1.2545 1.9290 1.3246 Frc consts -- 1.0243 1.9372 1.4807 IR Inten -- 9.6507 0.0000 1.7973 Raman Activ -- 0.0002 4.8381 0.0000 Depolar (P) -- 0.6311 0.7366 0.6475 Depolar (U) -- 0.7738 0.8483 0.7861 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.03 0.06 -0.05 -0.02 -0.04 0.02 0.01 2 6 -0.01 0.05 0.06 -0.06 0.11 0.02 0.05 -0.06 0.02 3 1 0.20 0.20 0.15 0.21 0.26 -0.05 -0.13 -0.15 0.02 4 1 -0.28 -0.03 -0.01 -0.27 -0.04 0.07 0.10 0.01 -0.01 5 1 -0.38 0.04 -0.25 -0.30 0.11 0.08 0.08 -0.06 -0.08 6 6 0.03 -0.02 -0.01 0.01 -0.14 0.02 -0.02 0.06 -0.03 7 1 0.16 -0.02 0.03 0.02 0.16 0.13 0.48 -0.12 0.08 8 1 -0.24 0.01 -0.10 0.16 -0.13 -0.27 -0.40 0.09 0.02 9 6 0.03 -0.02 -0.01 -0.01 0.14 -0.02 -0.02 0.06 -0.03 10 1 0.16 -0.02 0.03 -0.02 -0.16 -0.13 0.48 -0.12 0.08 11 1 -0.24 0.01 -0.09 -0.16 0.13 0.27 -0.40 0.09 0.02 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 0.15 -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 -- 1429.7441 1443.4513 1469.5809 Red. masses -- 1.2821 1.1096 1.2537 Frc consts -- 1.5441 1.3621 1.5952 IR Inten -- 0.3822 0.0000 1.1942 Raman Activ -- 0.0000 75.1784 0.0000 Depolar (P) -- 0.4157 0.5869 0.2691 Depolar (U) -- 0.5873 0.7396 0.4241 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.03 0.03 -0.01 -0.03 -0.08 0.01 2 6 -0.02 0.04 0.04 -0.02 -0.01 -0.01 0.00 0.06 -0.01 3 1 0.05 0.08 -0.05 0.05 0.06 -0.01 -0.01 -0.03 0.01 4 1 -0.07 -0.02 0.05 0.14 0.04 -0.04 -0.30 -0.08 0.08 5 1 0.14 0.04 -0.07 -0.26 -0.02 0.10 0.56 0.08 -0.15 6 6 -0.08 -0.01 -0.05 0.02 0.02 -0.03 0.02 0.01 0.01 7 1 0.42 -0.03 0.12 -0.43 -0.01 -0.20 -0.09 0.02 -0.03 8 1 0.47 -0.07 0.14 0.37 -0.02 0.17 -0.17 0.04 -0.02 9 6 -0.08 -0.01 -0.05 -0.02 -0.02 0.03 0.02 0.01 0.01 10 1 0.42 -0.03 0.12 0.43 0.01 0.20 -0.09 0.02 -0.03 11 1 0.47 -0.07 0.14 -0.37 0.02 -0.17 -0.17 0.04 -0.03 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 -- 1471.1694 1497.6544 1613.7987 Red. masses -- 1.2665 1.3062 1.1759 Frc consts -- 1.6150 1.7261 1.8044 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.3354 9.9142 42.4657 Depolar (P) -- 0.2650 0.5647 0.4637 Depolar (U) -- 0.4189 0.7218 0.6336 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 2 6 0.02 -0.07 0.00 -0.01 0.00 0.02 -0.08 -0.02 0.03 3 1 -0.03 -0.03 0.01 0.03 0.06 -0.03 0.22 0.42 -0.07 4 1 0.26 0.07 -0.07 0.05 0.00 0.02 0.40 -0.01 -0.12 5 1 -0.52 -0.08 0.14 0.04 0.00 0.00 0.18 -0.02 -0.06 6 6 -0.02 -0.03 0.02 -0.11 0.03 -0.02 0.02 0.01 0.01 7 1 0.24 0.01 0.12 0.41 0.01 0.16 0.05 -0.14 -0.04 8 1 -0.18 -0.01 -0.11 0.48 -0.04 0.23 -0.06 0.02 -0.14 9 6 0.02 0.03 -0.02 0.11 -0.03 0.02 -0.02 -0.01 -0.01 10 1 -0.24 -0.01 -0.12 -0.41 -0.01 -0.16 -0.05 0.14 0.04 11 1 0.18 0.01 0.11 -0.48 0.04 -0.23 0.06 -0.02 0.14 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 -0.14 -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 -- 1617.2367 1647.0848 1656.2192 Red. masses -- 1.1808 1.0889 1.0989 Frc consts -- 1.8196 1.7404 1.7759 IR Inten -- 2.6992 0.0000 12.6726 Raman Activ -- 0.0000 22.3502 0.0000 Depolar (P) -- 0.4829 0.7448 0.5705 Depolar (U) -- 0.6513 0.8537 0.7266 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.08 0.02 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 3 1 -0.22 -0.43 0.06 -0.05 -0.10 0.02 0.03 0.07 -0.01 4 1 -0.41 0.02 0.12 -0.10 0.01 0.02 0.07 0.00 -0.01 5 1 -0.20 0.02 0.06 -0.04 0.00 0.00 0.02 0.00 0.01 6 6 -0.02 -0.01 -0.01 -0.03 0.03 0.04 0.02 -0.04 -0.05 7 1 -0.03 0.10 0.04 0.02 -0.46 -0.15 -0.01 0.47 0.15 8 1 0.08 -0.02 0.09 0.21 0.03 -0.44 -0.17 -0.04 0.46 9 6 -0.02 -0.01 -0.01 0.03 -0.03 -0.04 0.02 -0.04 -0.05 10 1 -0.03 0.10 0.04 -0.02 0.46 0.15 -0.01 0.47 0.15 11 1 0.08 -0.02 0.09 -0.21 -0.03 0.44 -0.17 -0.04 0.46 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 -- 1855.5494 1858.0641 3198.8195 Red. masses -- 4.0000 4.0474 1.0574 Frc consts -- 8.1143 8.2328 6.3746 IR Inten -- 0.0001 16.8650 0.0000 Raman Activ -- 55.9234 0.0004 141.8356 Depolar (P) -- 0.1643 0.1654 0.1440 Depolar (U) -- 0.2823 0.2839 0.2517 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.12 -0.06 -0.21 -0.12 0.06 0.00 0.00 0.00 2 6 -0.24 -0.10 0.07 0.24 0.10 -0.07 0.00 0.00 0.00 3 1 0.02 -0.34 -0.01 -0.02 0.33 0.01 0.00 0.00 0.00 4 1 -0.33 0.17 0.09 0.32 -0.16 -0.09 0.00 -0.01 0.00 5 1 0.24 -0.13 -0.07 -0.25 0.13 0.07 0.00 0.01 0.00 6 6 0.03 0.01 -0.01 -0.04 -0.01 0.01 0.01 -0.02 -0.04 7 1 0.11 -0.04 0.01 -0.08 0.04 0.01 -0.18 -0.20 0.50 8 1 -0.10 0.01 0.02 0.12 -0.02 0.00 0.04 0.42 0.01 9 6 -0.03 -0.01 0.01 -0.04 -0.01 0.01 -0.01 0.02 0.04 10 1 -0.11 0.04 -0.01 -0.08 0.04 0.01 0.18 0.20 -0.50 11 1 0.10 -0.01 -0.02 0.12 -0.02 0.00 -0.04 -0.42 -0.01 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 0.34 0.01 0.00 0.00 0.00 16 1 0.32 -0.17 -0.09 0.32 -0.17 -0.09 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 3206.1166 3228.9798 3253.2004 Red. masses -- 1.0580 1.1026 1.1048 Frc consts -- 6.4074 6.7735 6.8889 IR Inten -- 48.1938 0.0001 24.0908 Raman Activ -- 0.0001 111.2681 0.0000 Depolar (P) -- 0.7466 0.7446 0.3745 Depolar (U) -- 0.8549 0.8536 0.5450 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.01 4 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 5 1 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 6 6 0.01 -0.02 -0.04 0.01 0.06 -0.03 -0.02 -0.06 0.03 7 1 -0.17 -0.19 0.47 -0.13 -0.13 0.37 0.14 0.15 -0.40 8 1 0.05 0.46 0.02 -0.05 -0.56 -0.04 0.05 0.52 0.04 9 6 0.01 -0.02 -0.04 -0.01 -0.06 0.03 -0.02 -0.06 0.03 10 1 -0.17 -0.19 0.47 0.13 0.13 -0.37 0.14 0.15 -0.40 11 1 0.05 0.46 0.02 0.05 0.56 0.04 0.05 0.52 0.04 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 -- 3302.9663 3304.2127 3315.8856 Red. masses -- 1.0706 1.0694 1.0844 Frc consts -- 6.8814 6.8793 7.0249 IR Inten -- 0.0012 41.4660 9.6811 Raman Activ -- 48.8566 0.0016 51.9192 Depolar (P) -- 0.6406 0.4589 0.1522 Depolar (U) -- 0.7809 0.6291 0.2642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 -0.03 -0.01 0.01 -0.01 -0.01 0.00 2 6 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 3 1 0.29 -0.16 -0.08 0.31 -0.17 -0.09 0.09 -0.05 -0.03 4 1 0.00 0.29 0.00 0.00 0.31 0.00 0.00 0.20 0.00 5 1 -0.01 0.53 0.00 -0.01 0.51 0.00 0.00 -0.21 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.01 0.01 -0.03 0.02 0.02 -0.06 -0.01 -0.01 0.02 8 1 0.00 0.05 0.00 0.01 0.11 0.01 -0.01 -0.04 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 -0.01 -0.01 0.03 0.02 0.02 -0.06 -0.02 -0.02 0.05 11 1 0.00 -0.05 0.00 0.01 0.11 0.01 0.00 -0.05 0.00 12 6 0.00 0.04 0.00 0.00 -0.04 0.00 0.01 0.05 0.00 13 6 0.03 0.01 -0.01 -0.03 -0.01 0.01 -0.04 -0.04 0.01 14 1 0.01 -0.54 0.00 -0.01 0.50 0.00 0.01 -0.59 0.00 15 1 -0.30 0.17 0.08 0.30 -0.17 -0.09 0.31 -0.18 -0.09 16 1 0.00 -0.29 0.00 0.00 0.31 0.00 0.01 0.63 0.00 40 41 42 A A A Frequencies -- 3315.9001 3385.4705 3385.5220 Red. masses -- 1.0837 1.1139 1.1139 Frc consts -- 7.0203 7.5220 7.5222 IR Inten -- 2.4976 0.6193 44.6696 Raman Activ -- 201.5489 151.6332 2.1034 Depolar (P) -- 0.1524 0.5929 0.5927 Depolar (U) -- 0.2644 0.7445 0.7443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.01 -0.04 0.06 0.01 -0.03 0.05 0.01 2 6 0.01 0.05 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 1 0.32 -0.18 -0.09 0.52 -0.27 -0.15 0.41 -0.22 -0.12 4 1 0.01 0.64 0.00 -0.02 -0.47 0.01 -0.01 -0.37 0.00 5 1 0.01 -0.59 0.00 0.00 -0.13 0.00 0.00 -0.11 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.01 8 1 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 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 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 13 6 0.01 0.01 0.00 0.03 -0.05 -0.01 -0.04 0.06 0.01 14 1 0.00 0.18 0.00 0.00 0.10 0.00 0.00 -0.13 0.00 15 1 -0.11 0.06 0.03 -0.41 0.22 0.12 0.52 -0.27 -0.15 16 1 0.00 -0.22 0.00 0.01 0.37 0.00 -0.02 -0.47 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 6 and mass 12.00000 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 1 and mass 1.00783 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 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 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 -- 113.471561323.270231340.19224 X 0.99998 0.00413 -0.00570 Y -0.00386 0.99889 0.04699 Z 0.00589 -0.04697 0.99888 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76331 0.06545 0.06463 Rotational constants (GHZ): 15.90479 1.36385 1.34663 Zero-point vibrational energy 401689.0 (Joules/Mol) 96.00597 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.84 123.33 167.35 357.98 541.67 (Kelvin) 639.75 727.30 981.60 1071.53 1229.43 1403.46 1478.87 1511.18 1575.62 1600.11 1602.36 1669.28 1690.61 1693.80 1878.39 1981.82 2057.08 2076.80 2114.40 2116.68 2154.79 2321.89 2326.84 2369.78 2382.93 2669.72 2673.34 4602.38 4612.88 4645.78 4680.62 4752.23 4754.02 4770.81 4770.83 4870.93 4871.01 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= 0.121623 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= -231.570912 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.382 23.385 82.692 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 16.762 Vibration 1 0.598 1.968 4.112 Vibration 2 0.601 1.959 3.755 Vibration 3 0.608 1.936 3.161 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 0.645 Q Log10(Q) Ln(Q) Total Bot 0.114098D-55 -55.942721 -128.812876 Total V=0 0.269189D+15 14.430058 33.226436 Vib (Bot) 0.243099D-68 -68.614216 -157.990071 Vib (Bot) 1 0.288480D+01 0.460116 1.059457 Vib (Bot) 2 0.240026D+01 0.380258 0.875577 Vib (Bot) 3 0.175838D+01 0.245112 0.564392 Vib (Bot) 4 0.784856D+00 -0.105210 -0.242255 Vib (Bot) 5 0.481426D+00 -0.317470 -0.731003 Vib (Bot) 6 0.387336D+00 -0.411912 -0.948463 Vib (Bot) 7 0.323537D+00 -0.490076 -1.128441 Vib (V=0) 0.573539D+02 1.758563 4.049241 Vib (V=0) 1 0.342781D+01 0.535017 1.231923 Vib (V=0) 2 0.295178D+01 0.470085 1.082410 Vib (V=0) 3 0.232808D+01 0.366999 0.845046 Vib (V=0) 4 0.143059D+01 0.155515 0.358087 Vib (V=0) 5 0.119410D+01 0.077040 0.177390 Vib (V=0) 6 0.113248D+01 0.054030 0.124409 Vib (V=0) 7 0.109555D+01 0.039631 0.091254 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160582D+06 5.205698 11.986562 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013401 -0.000009254 0.000001325 2 6 0.000005696 0.000010893 -0.000002439 3 1 0.000004665 -0.000003433 0.000000248 4 1 -0.000002672 0.000001214 0.000000827 5 1 0.000005540 -0.000004177 -0.000002626 6 6 0.000015990 -0.000002613 -0.000000823 7 1 -0.000008547 0.000000856 -0.000003371 8 1 -0.000008853 0.000000930 -0.000002496 9 6 -0.000002196 -0.000000168 -0.000008193 10 1 0.000011741 -0.000000341 -0.000000086 11 1 0.000005198 0.000003924 0.000003186 12 6 -0.000014388 -0.000012017 0.000026516 13 6 0.000004225 0.000009924 -0.000020063 14 1 -0.000001772 0.000001962 -0.000003333 15 1 -0.000006060 0.000002496 0.000005512 16 1 0.000004833 -0.000000194 0.000005816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026516 RMS 0.000007827 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 0.04133 Eigenvalues --- 0.05654 0.06000 0.07432 0.07454 0.07905 Eigenvalues --- 0.09022 0.09844 0.10808 0.11187 0.13841 Eigenvalues --- 0.16246 0.16814 0.18340 0.20647 0.21201 Eigenvalues --- 0.24759 0.26926 0.28981 0.35447 0.47931 Eigenvalues --- 0.55987 0.63153 0.64847 0.75791 0.81835 Eigenvalues --- 0.89476 0.90965 0.93991 1.05873 1.07849 Eigenvalues --- 1.70234 1.70255 Angle between quadratic step and forces= 80.89 degrees. Linear search not attempted -- first point. TrRot= -0.000002 0.000000 -0.000006 -0.000001 -0.000001 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.58660 -0.00001 0.00000 -0.00003 -0.00003 5.58657 Y1 0.41369 -0.00001 0.00000 -0.00003 -0.00004 0.41365 Z1 -0.27714 0.00000 0.00000 0.00012 0.00012 -0.27702 X2 3.53423 0.00001 0.00000 -0.00004 -0.00004 3.53419 Y2 -0.85816 0.00001 0.00000 -0.00003 -0.00004 -0.85821 Z2 0.31970 0.00000 0.00000 -0.00001 -0.00001 0.31969 X3 7.31878 0.00000 0.00000 0.00001 0.00001 7.31878 Y3 -0.51906 0.00000 0.00000 -0.00001 -0.00003 -0.51909 Z3 -0.77097 0.00000 0.00000 0.00018 0.00018 -0.77079 X4 5.62198 0.00000 0.00000 -0.00005 -0.00005 5.62193 Y4 2.44413 0.00000 0.00000 -0.00002 -0.00003 2.44409 Z4 -0.29129 0.00000 0.00000 0.00022 0.00022 -0.29107 X5 3.57210 0.00001 0.00000 0.00002 0.00001 3.57211 Y5 -2.89290 0.00000 0.00000 -0.00004 -0.00005 -2.89296 Z5 0.31315 0.00000 0.00000 -0.00013 -0.00013 0.31302 X6 1.02789 0.00002 0.00000 -0.00005 -0.00006 1.02783 Y6 0.32091 0.00000 0.00000 -0.00006 -0.00006 0.32085 Z6 0.99682 0.00000 0.00000 -0.00007 -0.00008 0.99675 X7 0.39712 -0.00001 0.00000 -0.00028 -0.00029 0.39684 Y7 -0.37312 0.00000 0.00000 -0.00016 -0.00016 -0.37328 Z7 2.82130 0.00000 0.00000 -0.00019 -0.00020 2.82111 X8 1.22728 -0.00001 0.00000 -0.00017 -0.00017 1.22711 Y8 2.35616 0.00000 0.00000 -0.00006 -0.00006 2.35610 Z8 1.13861 0.00000 0.00000 0.00004 0.00003 1.13864 X9 -1.02787 0.00000 0.00000 0.00003 0.00002 -1.02784 Y9 -0.32093 0.00000 0.00000 0.00008 0.00008 -0.32085 Z9 -0.99656 -0.00001 0.00000 -0.00021 -0.00021 -0.99677 X10 -0.39704 0.00001 0.00000 0.00020 0.00020 -0.39684 Y10 0.37307 0.00000 0.00000 0.00021 0.00021 0.37328 Z10 -2.82102 0.00000 0.00000 -0.00011 -0.00011 -2.82113 X11 -1.22722 0.00001 0.00000 0.00011 0.00010 -1.22712 Y11 -2.35619 0.00000 0.00000 0.00009 0.00010 -2.35610 Z11 -1.13835 0.00000 0.00000 -0.00031 -0.00032 -1.13867 X12 -3.53417 -0.00001 0.00000 -0.00002 -0.00002 -3.53419 Y12 0.85818 -0.00001 0.00000 0.00002 0.00003 0.85821 Z12 -0.31959 0.00003 0.00000 -0.00011 -0.00012 -0.31971 X13 -5.58667 0.00000 0.00000 0.00010 0.00009 -5.58658 Y13 -0.41368 0.00001 0.00000 0.00001 0.00003 -0.41365 Z13 0.27680 -0.00002 0.00000 0.00020 0.00019 0.27700 X14 -3.57195 0.00000 0.00000 -0.00017 -0.00017 -3.57212 Y14 2.89292 0.00000 0.00000 0.00003 0.00003 2.89295 Z14 -0.31251 0.00000 0.00000 -0.00053 -0.00053 -0.31305 X15 -7.31887 -0.00001 0.00000 0.00008 0.00008 -7.31879 Y15 0.51910 0.00000 0.00000 -0.00003 -0.00001 0.51909 Z15 0.77047 0.00001 0.00000 0.00030 0.00029 0.77077 X16 -5.62224 0.00000 0.00000 0.00031 0.00030 -5.62194 Y16 -2.44412 0.00000 0.00000 0.00001 0.00002 -2.44410 Z16 0.29036 0.00001 0.00000 0.00069 0.00068 0.29104 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000684 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-5.459305D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RHF|3-21G|C6H10|DAW11|02-Dec-2013| 0||# freq hf/3-21g geom=connectivity||APP Hexadiene FREQ||0,1|C,2.9563 03,0.218914,-0.146657|C,1.870234,-0.454121,0.169178|H,3.872929,-0.2746 75,-0.407978|H,2.975022,1.293377,-0.154142|H,1.890274,-1.530858,0.1657 14|C,0.543936,0.169819,0.527496|H,0.210148,-0.197445,1.492968|H,0.6494 48,1.246825,0.602528|C,-0.543923,-0.16983,-0.527355|H,-0.210104,0.1974 19,-1.492818|H,-0.649415,-1.246844,-0.602388|C,-1.870204,0.454128,-0.1 6912|C,-2.95634,-0.218908,0.146478|H,-1.890196,1.530868,-0.165374|H,-3 .872978,0.274697,0.407717|H,-2.97516,-1.293372,0.15365||Version=EM64W- G09RevD.01|State=1-A|HF=-231.6925353|RMSD=4.107e-009|RMSF=7.827e-006|Z eroPoint=0.1529952|Thermal=0.1599688|Dipole=-0.0000013,-0.0000019,-0.0 000241|DipoleDeriv=-0.1616184,-0.0703202,-0.0909507,-0.0211593,0.07503 93,0.0229345,-0.0609167,0.0203473,-0.343776,0.1438984,0.0359705,-0.092 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0000582|||@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 11:36:54 2013.