Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4296. 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 06-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\myh11\Desktop\H\gauche1-631g freq.chk Default route: MaxDisk=10GB --------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------- gauche1-631g freq ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.52042 1.70152 -1.00917 C -0.38948 1.63236 -0.03711 H 0.53474 2.5327 -1.70915 H 1.27328 0.93237 -1.15648 H -1.12754 2.43281 0.04144 C -0.52042 0.56447 1.02194 C 0.52042 -0.56447 1.02194 C 0.38948 -1.63236 -0.03711 C -0.52042 -1.70152 -1.00917 H -0.48262 1.06498 2.00121 H -1.5302 0.12982 0.96903 H 1.5302 -0.12982 0.96903 H 0.48262 -1.06498 2.00121 H 1.12754 -2.43281 0.04144 H -1.27328 -0.93237 -1.15648 H -0.53474 -2.5327 -1.70915 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 0.520419 1.701518 -1.009165 2 6 0 -0.389475 1.632364 -0.037112 3 1 0 0.534741 2.532696 -1.709151 4 1 0 1.273275 0.932371 -1.156478 5 1 0 -1.127535 2.432811 0.041436 6 6 0 -0.520419 0.564471 1.021937 7 6 0 0.520419 -0.564471 1.021937 8 6 0 0.389475 -1.632364 -0.037112 9 6 0 -0.520419 -1.701518 -1.009165 10 1 0 -0.482623 1.064975 2.001210 11 1 0 -1.530197 0.129822 0.969026 12 1 0 1.530197 -0.129822 0.969026 13 1 0 0.482623 -1.064975 2.001210 14 1 0 1.127535 -2.432811 0.041436 15 1 0 -1.273275 -0.932371 -1.156478 16 1 0 -0.534741 -2.532696 -1.709151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333258 0.000000 3 H 1.086757 2.111986 0.000000 4 H 1.086315 2.123137 1.847138 0.000000 5 H 2.086697 1.091612 2.416132 3.074120 0.000000 6 C 2.549823 1.509678 3.527905 2.845731 2.195602 7 C 3.043038 2.602994 4.129345 2.748240 3.558207 8 C 3.475169 3.356370 4.490494 2.934612 4.339717 9 C 3.558650 3.475169 4.419491 3.190048 4.308715 10 H 3.236300 2.117868 4.117767 3.615488 2.475399 11 H 3.253996 2.138034 4.148541 3.608505 2.515217 12 H 2.878662 2.793341 3.905453 2.389985 3.806711 13 H 4.088676 3.491554 5.168435 3.819099 4.320629 14 H 4.308715 4.339717 5.298322 3.575009 5.362800 15 H 3.190048 2.934612 3.947284 3.156292 3.575009 16 H 4.419491 4.490494 5.177063 3.947284 5.298322 6 7 8 9 10 6 C 0.000000 7 C 1.535530 0.000000 8 C 2.602994 1.509678 0.000000 9 C 3.043038 2.549823 1.333258 0.000000 10 H 1.100412 2.149456 3.491554 4.088676 0.000000 11 H 1.100623 2.165610 2.793341 2.878662 1.742792 12 H 2.165610 1.100623 2.138034 3.253996 2.558200 13 H 2.149456 1.100412 2.117868 3.236300 2.338458 14 H 3.558207 2.195602 1.091612 2.086697 4.320629 15 H 2.748240 2.845731 2.123137 1.086315 3.819099 16 H 4.129345 3.527905 2.111986 1.086757 5.168435 11 12 13 14 15 11 H 0.000000 12 H 3.071388 0.000000 13 H 2.558200 1.742792 0.000000 14 H 3.806711 2.515217 2.475399 0.000000 15 H 2.389985 3.608505 3.615488 3.074120 0.000000 16 H 3.905453 4.148541 4.117767 2.416132 1.847138 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520419 1.701518 -1.009165 2 6 0 -0.389475 1.632364 -0.037112 3 1 0 0.534741 2.532696 -1.709151 4 1 0 1.273275 0.932371 -1.156478 5 1 0 -1.127535 2.432811 0.041436 6 6 0 -0.520419 0.564471 1.021937 7 6 0 0.520419 -0.564471 1.021937 8 6 0 0.389475 -1.632364 -0.037112 9 6 0 -0.520419 -1.701518 -1.009165 10 1 0 -0.482623 1.064975 2.001210 11 1 0 -1.530197 0.129822 0.969026 12 1 0 1.530197 -0.129822 0.969026 13 1 0 0.482623 -1.064975 2.001210 14 1 0 1.127535 -2.432811 0.041436 15 1 0 -1.273275 -0.932371 -1.156478 16 1 0 -0.534741 -2.532696 -1.709151 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2496915 2.5492026 2.1219838 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0928819977 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607863687 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. 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 symmetry-blocked form, NReq=27978220. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 5.72D+01 4.06D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.04D+01 9.16D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 5.48D-01 1.03D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.78D-03 8.12D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.43D-05 4.95D-04. 22 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 4.20D-08 2.73D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 6.04D-11 1.52D-06. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 8.24D-14 3.94D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 163 with 27 vectors. Isotropic polarizability for W= 0.000000 59.88 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) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18796 -10.18775 -10.18495 -10.18494 -10.17094 Alpha occ. eigenvalues -- -10.17093 -0.80861 -0.75933 -0.70731 -0.64567 Alpha occ. eigenvalues -- -0.55646 -0.51953 -0.47567 -0.46773 -0.42456 Alpha occ. eigenvalues -- -0.41816 -0.38995 -0.37866 -0.35221 -0.33627 Alpha occ. eigenvalues -- -0.32426 -0.25714 -0.23986 Alpha virt. eigenvalues -- 0.02750 0.03244 0.09556 0.12038 0.13608 Alpha virt. eigenvalues -- 0.14460 0.15852 0.17733 0.18339 0.19804 Alpha virt. eigenvalues -- 0.20049 0.20562 0.22019 0.29608 0.31104 Alpha virt. eigenvalues -- 0.36157 0.40281 0.48220 0.51698 0.53143 Alpha virt. eigenvalues -- 0.55678 0.56397 0.61237 0.61302 0.64539 Alpha virt. eigenvalues -- 0.64567 0.66018 0.67763 0.68820 0.72289 Alpha virt. eigenvalues -- 0.72327 0.78383 0.85268 0.85617 0.86476 Alpha virt. eigenvalues -- 0.87535 0.88771 0.90527 0.91686 0.93755 Alpha virt. eigenvalues -- 0.95869 0.96526 0.98146 1.01845 1.01925 Alpha virt. eigenvalues -- 1.12361 1.13651 1.21913 1.23003 1.37552 Alpha virt. eigenvalues -- 1.42975 1.46988 1.52991 1.54549 1.70035 Alpha virt. eigenvalues -- 1.70622 1.74392 1.77698 1.81479 1.89555 Alpha virt. eigenvalues -- 1.94152 1.96076 1.96861 1.99804 2.11607 Alpha virt. eigenvalues -- 2.13185 2.13441 2.17753 2.26171 2.30787 Alpha virt. eigenvalues -- 2.35159 2.38320 2.42114 2.46609 2.47421 Alpha virt. eigenvalues -- 2.51251 2.57569 2.76810 2.84234 2.88179 Alpha virt. eigenvalues -- 2.94387 4.11413 4.12759 4.20707 4.26032 Alpha virt. eigenvalues -- 4.39723 4.56207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.000014 0.697877 0.364865 0.366601 -0.048570 -0.045899 2 C 0.697877 4.774211 -0.025226 -0.030902 0.366644 0.390116 3 H 0.364865 -0.025226 0.573692 -0.043897 -0.009348 0.005728 4 H 0.366601 -0.030902 -0.043897 0.563349 0.006095 -0.014582 5 H -0.048570 0.366644 -0.009348 0.006095 0.615117 -0.053622 6 C -0.045899 0.390116 0.005728 -0.014582 -0.053622 5.036185 7 C -0.007071 -0.038020 -0.000076 0.005090 0.004452 0.367203 8 C -0.002080 -0.001473 0.000055 0.002685 -0.000038 -0.038020 9 C -0.002300 -0.002080 0.000043 0.002284 -0.000049 -0.007071 10 H 0.000650 -0.035927 -0.000165 0.000110 -0.001588 0.364163 11 H 0.000530 -0.038516 -0.000160 0.000099 -0.000814 0.361727 12 H 0.004578 -0.006309 -0.000096 0.000531 0.000080 -0.037965 13 H 0.000205 0.004443 -0.000001 0.000020 -0.000146 -0.032147 14 H -0.000049 -0.000038 0.000000 0.000045 0.000003 0.004452 15 H 0.002284 0.002685 0.000032 -0.000130 0.000045 0.005090 16 H 0.000043 0.000055 -0.000001 0.000032 0.000000 -0.000076 7 8 9 10 11 12 1 C -0.007071 -0.002080 -0.002300 0.000650 0.000530 0.004578 2 C -0.038020 -0.001473 -0.002080 -0.035927 -0.038516 -0.006309 3 H -0.000076 0.000055 0.000043 -0.000165 -0.000160 -0.000096 4 H 0.005090 0.002685 0.002284 0.000110 0.000099 0.000531 5 H 0.004452 -0.000038 -0.000049 -0.001588 -0.000814 0.000080 6 C 0.367203 -0.038020 -0.007071 0.364163 0.361727 -0.037965 7 C 5.036185 0.390116 -0.045899 -0.032147 -0.037965 0.361727 8 C 0.390116 4.774211 0.697877 0.004443 -0.006309 -0.038516 9 C -0.045899 0.697877 5.000014 0.000205 0.004578 0.000530 10 H -0.032147 0.004443 0.000205 0.602013 -0.039374 -0.002221 11 H -0.037965 -0.006309 0.004578 -0.039374 0.601775 0.006193 12 H 0.361727 -0.038516 0.000530 -0.002221 0.006193 0.601775 13 H 0.364163 -0.035927 0.000650 -0.005731 -0.002221 -0.039374 14 H -0.053622 0.366644 -0.048570 -0.000146 0.000080 -0.000814 15 H -0.014582 -0.030902 0.366601 0.000020 0.000531 0.000099 16 H 0.005728 -0.025226 0.364865 -0.000001 -0.000096 -0.000160 13 14 15 16 1 C 0.000205 -0.000049 0.002284 0.000043 2 C 0.004443 -0.000038 0.002685 0.000055 3 H -0.000001 0.000000 0.000032 -0.000001 4 H 0.000020 0.000045 -0.000130 0.000032 5 H -0.000146 0.000003 0.000045 0.000000 6 C -0.032147 0.004452 0.005090 -0.000076 7 C 0.364163 -0.053622 -0.014582 0.005728 8 C -0.035927 0.366644 -0.030902 -0.025226 9 C 0.000650 -0.048570 0.366601 0.364865 10 H -0.005731 -0.000146 0.000020 -0.000001 11 H -0.002221 0.000080 0.000531 -0.000096 12 H -0.039374 -0.000814 0.000099 -0.000160 13 H 0.602013 -0.001588 0.000110 -0.000165 14 H -0.001588 0.615117 0.006095 -0.009348 15 H 0.000110 0.006095 0.563349 -0.043897 16 H -0.000165 -0.009348 -0.043897 0.573692 Mulliken charges: 1 1 C -0.331679 2 C -0.057540 3 H 0.134554 4 H 0.142571 5 H 0.121738 6 C -0.305282 7 C -0.305282 8 C -0.057540 9 C -0.331679 10 H 0.145696 11 H 0.149941 12 H 0.149941 13 H 0.145696 14 H 0.121738 15 H 0.142571 16 H 0.134554 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054554 2 C 0.064198 6 C -0.009645 7 C -0.009645 8 C 0.064198 9 C -0.054554 APT charges: 1 1 C -0.112692 2 C 0.081457 3 H 0.015118 4 H 0.033813 5 H -0.023934 6 C 0.091268 7 C 0.091268 8 C 0.081457 9 C -0.112692 10 H -0.049777 11 H -0.035253 12 H -0.035253 13 H -0.049777 14 H -0.023934 15 H 0.033813 16 H 0.015118 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063761 2 C 0.057523 6 C 0.006238 7 C 0.006238 8 C 0.057523 9 C -0.063761 Electronic spatial extent (au): = 663.5022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5508 Tot= 0.5508 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5948 YY= -37.9821 ZZ= -37.5260 XY= -1.8606 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1062 YY= -0.2812 ZZ= 0.1750 XY= -1.8606 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.5617 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0060 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.1075 XYZ= -2.5463 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -132.1483 YYYY= -521.1614 ZZZZ= -246.8076 XXXY= 1.8102 XXXZ= 0.0000 YYYX= -10.4329 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -111.7791 XXZZ= -64.3758 YYZZ= -119.5631 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.0534 N-N= 2.220928819977D+02 E-N=-9.862300695583D+02 KE= 2.322131698492D+02 Symmetry A KE= 1.172370554888D+02 Symmetry B KE= 1.149761143604D+02 Exact polarizability: 55.770 -3.479 59.657 0.000 0.000 64.215 Approx polarizability: 88.972 -4.029 72.346 0.000 0.000 95.997 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -26.1473 -18.9621 -0.9222 -0.0012 -0.0009 -0.0003 Low frequencies --- 95.5531 133.9881 145.1292 Diagonal vibrational polarizability: 2.0507575 2.3801605 2.1631802 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 B A Frequencies -- 95.5497 133.9736 145.1184 Red. masses -- 2.5643 1.7538 2.3765 Frc consts -- 0.0138 0.0185 0.0295 IR Inten -- 0.0067 0.3232 0.0366 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.16 0.12 -0.02 -0.08 -0.03 -0.05 0.15 -0.02 2 6 -0.04 -0.01 -0.05 0.09 0.08 0.08 0.06 0.14 0.09 3 1 0.12 0.17 0.13 0.11 -0.03 0.03 0.00 0.26 0.11 4 1 0.31 0.31 0.26 -0.25 -0.28 -0.19 -0.19 0.05 -0.23 5 1 -0.19 -0.14 -0.19 0.30 0.26 0.24 0.20 0.25 0.30 6 6 -0.02 -0.02 -0.07 -0.06 0.01 -0.01 -0.01 0.00 -0.07 7 6 0.02 0.02 -0.07 -0.06 0.01 0.01 0.01 0.00 -0.07 8 6 0.04 0.01 -0.05 0.09 0.08 -0.08 -0.06 -0.14 0.09 9 6 -0.14 -0.16 0.12 -0.02 -0.08 0.03 0.05 -0.15 -0.02 10 1 -0.07 -0.03 -0.06 -0.16 -0.07 0.03 -0.11 -0.11 -0.01 11 1 -0.01 -0.06 -0.09 -0.07 0.04 -0.15 0.00 -0.01 -0.21 12 1 0.01 0.06 -0.09 -0.07 0.04 0.15 0.00 0.01 -0.21 13 1 0.07 0.03 -0.06 -0.16 -0.07 -0.03 0.11 0.11 -0.01 14 1 0.19 0.14 -0.19 0.30 0.26 -0.24 -0.20 -0.25 0.30 15 1 -0.31 -0.31 0.26 -0.25 -0.28 0.19 0.19 -0.05 -0.23 16 1 -0.12 -0.17 0.13 0.11 -0.03 -0.03 0.00 -0.26 0.11 4 5 6 A B A Frequencies -- 262.1345 277.9340 486.4101 Red. masses -- 1.9303 2.4935 2.2138 Frc consts -- 0.0781 0.1135 0.3086 IR Inten -- 0.4576 0.3468 0.0975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 -0.06 0.03 -0.14 0.12 0.02 0.04 -0.08 2 6 0.00 0.02 -0.03 -0.06 0.04 0.04 0.13 -0.14 0.03 3 1 -0.19 0.08 -0.09 0.13 -0.27 -0.03 -0.30 0.12 0.01 4 1 0.08 0.22 -0.04 0.01 -0.19 0.32 0.19 0.24 -0.29 5 1 -0.10 -0.07 -0.06 -0.07 0.04 -0.10 0.07 -0.19 -0.02 6 6 0.10 0.10 0.07 0.00 0.12 0.11 -0.02 -0.06 0.08 7 6 -0.10 -0.10 0.07 0.00 0.12 -0.11 0.02 0.06 0.08 8 6 0.00 -0.02 -0.03 -0.06 0.04 -0.04 -0.13 0.14 0.03 9 6 0.03 -0.11 -0.06 0.03 -0.14 -0.12 -0.02 -0.04 -0.08 10 1 0.37 0.18 0.02 0.22 0.12 0.10 -0.27 -0.03 0.07 11 1 0.02 0.27 0.31 -0.02 0.15 0.29 0.02 -0.13 -0.16 12 1 -0.02 -0.27 0.31 -0.02 0.15 -0.29 -0.02 0.13 -0.16 13 1 -0.37 -0.18 0.02 0.22 0.12 -0.10 0.27 0.03 0.07 14 1 0.10 0.07 -0.06 -0.07 0.04 0.10 -0.07 0.19 -0.02 15 1 -0.08 -0.22 -0.04 0.01 -0.19 -0.32 -0.19 -0.24 -0.29 16 1 0.19 -0.08 -0.09 0.13 -0.27 0.03 0.30 -0.12 0.01 7 8 9 B A B Frequencies -- 527.0123 567.2981 623.7340 Red. masses -- 1.2400 1.3019 1.9506 Frc consts -- 0.2029 0.2469 0.4471 IR Inten -- 7.4763 7.4829 1.3412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 0.02 0.02 0.01 0.02 0.00 -0.05 2 6 0.02 0.06 0.05 -0.04 -0.09 -0.04 0.11 -0.05 0.06 3 1 -0.18 -0.23 -0.24 0.22 0.27 0.31 -0.38 -0.05 -0.12 4 1 0.11 0.07 0.23 -0.15 -0.10 -0.25 0.26 0.25 -0.12 5 1 -0.17 -0.09 -0.11 0.18 0.08 0.17 0.01 -0.12 -0.16 6 6 0.05 0.00 -0.02 -0.01 -0.03 0.00 -0.11 0.02 0.10 7 6 0.05 0.00 0.02 0.01 0.03 0.00 -0.11 0.02 -0.10 8 6 0.02 0.06 -0.05 0.04 0.09 -0.04 0.11 -0.05 -0.06 9 6 -0.03 -0.02 0.00 -0.02 -0.02 0.01 0.02 0.00 0.05 10 1 -0.26 -0.14 0.06 0.18 0.12 -0.08 0.04 -0.04 0.12 11 1 0.11 -0.12 -0.33 -0.01 -0.04 0.24 -0.20 0.23 0.09 12 1 0.11 -0.12 0.33 0.01 0.04 0.24 -0.20 0.23 -0.09 13 1 -0.26 -0.14 -0.06 -0.18 -0.12 -0.08 0.04 -0.04 -0.12 14 1 -0.17 -0.09 0.11 -0.18 -0.08 0.17 0.01 -0.12 0.16 15 1 0.11 0.07 -0.23 0.15 0.10 -0.25 0.26 0.25 0.12 16 1 -0.18 -0.23 0.24 -0.22 -0.27 0.31 -0.38 -0.05 0.12 10 11 12 A B B Frequencies -- 800.4787 872.1126 929.5481 Red. masses -- 3.1198 1.9056 1.3472 Frc consts -- 1.1778 0.8539 0.6859 IR Inten -- 0.4907 0.0928 54.5142 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.08 -0.02 -0.05 0.06 -0.07 -0.05 -0.08 2 6 -0.05 0.09 -0.11 -0.01 -0.11 0.02 0.02 0.03 0.01 3 1 0.29 0.07 -0.06 -0.18 0.19 0.34 0.34 0.24 0.28 4 1 -0.06 -0.07 -0.03 0.06 0.08 -0.22 0.30 0.24 0.29 5 1 0.06 0.21 -0.17 0.10 -0.02 0.01 0.00 0.02 -0.02 6 6 -0.14 0.06 0.20 0.04 0.14 -0.01 0.00 -0.01 0.02 7 6 0.14 -0.06 0.20 0.04 0.14 0.01 0.00 -0.01 -0.02 8 6 0.05 -0.09 -0.11 -0.01 -0.11 -0.02 0.02 0.03 -0.01 9 6 -0.05 -0.05 -0.08 -0.02 -0.05 -0.06 -0.07 -0.05 0.08 10 1 -0.40 0.15 0.16 -0.32 0.17 -0.01 0.00 -0.04 0.04 11 1 -0.05 -0.11 0.01 0.15 -0.09 -0.22 0.01 -0.03 0.00 12 1 0.05 0.11 0.01 0.15 -0.09 0.22 0.01 -0.03 0.00 13 1 0.40 -0.15 0.16 -0.32 0.17 0.01 0.00 -0.04 -0.04 14 1 -0.06 -0.21 -0.17 0.10 -0.02 -0.01 0.00 0.02 0.02 15 1 0.06 0.07 -0.03 0.06 0.08 0.22 0.30 0.24 -0.29 16 1 -0.29 -0.07 -0.06 -0.18 0.19 -0.34 0.34 0.24 -0.28 13 14 15 A B A Frequencies -- 933.9309 963.1998 1001.9204 Red. masses -- 1.3407 1.9475 1.5148 Frc consts -- 0.6890 1.0645 0.8959 IR Inten -- 20.1817 0.7862 0.0222 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.07 -0.05 -0.03 0.04 -0.01 0.05 -0.02 2 6 -0.02 -0.02 -0.02 0.05 -0.02 0.07 0.00 -0.04 -0.02 3 1 -0.31 -0.25 -0.32 -0.10 -0.04 0.03 0.35 0.00 -0.07 4 1 -0.30 -0.24 -0.28 0.07 0.06 0.18 -0.24 -0.20 0.13 5 1 0.01 0.01 0.01 -0.06 -0.13 0.15 -0.18 -0.22 0.17 6 6 -0.01 -0.01 0.00 0.01 0.00 -0.17 0.13 -0.01 0.04 7 6 0.01 0.01 0.00 0.01 0.00 0.17 -0.13 0.01 0.04 8 6 0.02 0.02 -0.02 0.05 -0.02 -0.07 0.00 0.04 -0.02 9 6 -0.07 -0.06 0.07 -0.05 -0.03 -0.04 0.01 -0.05 -0.02 10 1 0.02 0.01 -0.01 0.25 0.25 -0.30 -0.19 -0.02 0.05 11 1 0.00 -0.02 0.03 -0.15 0.35 0.06 0.14 -0.02 -0.26 12 1 0.00 0.02 0.03 -0.15 0.35 -0.06 -0.14 0.02 -0.26 13 1 -0.02 -0.01 -0.01 0.25 0.25 0.30 0.19 0.02 0.05 14 1 -0.01 -0.01 0.01 -0.06 -0.13 -0.15 0.18 0.22 0.17 15 1 0.30 0.24 -0.28 0.07 0.06 -0.18 0.24 0.20 0.13 16 1 0.31 0.25 -0.32 -0.10 -0.04 -0.03 -0.35 0.00 -0.07 16 17 18 A B A Frequencies -- 1013.2557 1038.8784 1045.2449 Red. masses -- 1.7071 1.0763 1.1705 Frc consts -- 1.0326 0.6844 0.7535 IR Inten -- 0.1500 15.7846 6.4246 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.07 0.01 0.00 0.00 0.00 0.00 -0.01 2 6 0.03 0.03 0.01 -0.04 -0.02 -0.03 0.04 0.05 0.04 3 1 0.17 -0.14 -0.29 -0.16 -0.13 -0.15 0.11 0.11 0.13 4 1 0.04 0.01 0.25 0.21 0.17 0.19 -0.18 -0.14 -0.22 5 1 0.02 0.01 0.15 0.35 0.30 0.32 -0.33 -0.26 -0.38 6 6 -0.02 -0.15 0.02 0.00 0.00 0.00 -0.03 -0.03 0.00 7 6 0.02 0.15 0.02 0.00 0.00 0.00 0.03 0.03 0.00 8 6 -0.03 -0.03 0.01 -0.04 -0.02 0.03 -0.04 -0.05 0.04 9 6 -0.01 -0.05 -0.07 0.01 0.00 0.00 0.00 0.00 -0.01 10 1 0.26 -0.12 0.00 -0.01 0.03 -0.02 0.11 -0.06 0.01 11 1 0.00 -0.24 0.34 0.02 -0.07 0.03 -0.04 -0.01 0.10 12 1 0.00 0.24 0.34 0.02 -0.07 -0.03 0.04 0.01 0.10 13 1 -0.26 0.12 0.00 -0.01 0.03 0.02 -0.11 0.06 0.01 14 1 -0.02 -0.01 0.15 0.35 0.30 -0.32 0.33 0.26 -0.38 15 1 -0.04 -0.01 0.25 0.21 0.17 -0.19 0.18 0.14 -0.22 16 1 -0.17 0.14 -0.29 -0.16 -0.13 0.15 -0.11 -0.11 0.13 19 20 21 B A B Frequencies -- 1101.6986 1138.7275 1225.3476 Red. masses -- 1.5214 1.6247 1.1510 Frc consts -- 1.0880 1.2413 1.0182 IR Inten -- 2.0326 3.2714 1.4519 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.04 0.03 -0.04 0.01 0.01 -0.02 0.01 2 6 -0.03 0.10 -0.01 -0.06 0.06 -0.04 -0.05 0.00 -0.04 3 1 -0.31 0.07 0.20 -0.12 0.07 0.13 -0.04 0.04 0.08 4 1 0.17 0.14 -0.28 0.11 0.08 -0.22 0.02 0.02 -0.06 5 1 0.04 0.20 -0.31 0.06 0.18 -0.16 0.03 0.06 0.03 6 6 0.00 -0.05 -0.05 0.12 -0.05 0.04 0.04 -0.01 0.01 7 6 0.00 -0.05 0.05 -0.12 0.05 0.04 0.04 -0.01 -0.01 8 6 -0.03 0.10 0.01 0.06 -0.06 -0.04 -0.05 0.00 0.04 9 6 0.02 -0.07 -0.04 -0.03 0.04 0.01 0.01 -0.02 -0.01 10 1 0.14 -0.07 -0.05 0.07 -0.39 0.21 0.10 -0.31 0.16 11 1 0.04 -0.16 0.16 0.21 -0.26 -0.04 -0.15 0.47 -0.31 12 1 0.04 -0.16 -0.16 -0.21 0.26 -0.04 -0.15 0.47 0.31 13 1 0.14 -0.07 0.05 -0.07 0.39 0.21 0.10 -0.31 -0.16 14 1 0.04 0.20 0.31 -0.06 -0.18 -0.16 0.03 0.06 -0.03 15 1 0.17 0.14 0.28 -0.11 -0.08 -0.22 0.02 0.02 0.06 16 1 -0.31 0.07 -0.20 0.12 -0.07 0.13 -0.04 0.04 -0.08 22 23 24 A B A Frequencies -- 1286.6877 1343.2477 1348.3134 Red. masses -- 1.1775 1.2450 1.2581 Frc consts -- 1.1486 1.3235 1.3476 IR Inten -- 1.2248 2.2447 0.0646 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 -0.06 0.04 0.03 0.06 -0.04 -0.03 2 6 0.00 0.06 0.00 0.04 -0.05 0.00 -0.05 0.05 0.00 3 1 -0.10 0.00 0.04 -0.02 0.02 0.01 0.02 -0.01 0.00 4 1 0.06 0.03 -0.07 -0.17 -0.09 0.24 0.16 0.09 -0.24 5 1 -0.09 -0.04 0.06 0.30 0.23 -0.50 -0.27 -0.20 0.47 6 6 0.05 -0.03 0.00 0.01 -0.01 0.00 -0.02 -0.01 0.01 7 6 -0.05 0.03 0.00 0.01 -0.01 0.00 0.02 0.01 0.01 8 6 0.00 -0.06 0.00 0.04 -0.05 0.00 0.05 -0.05 0.00 9 6 -0.01 0.03 0.01 -0.06 0.04 -0.03 -0.06 0.04 -0.03 10 1 -0.17 0.49 -0.26 0.04 0.00 -0.01 0.01 -0.07 0.04 11 1 0.16 -0.29 0.11 0.00 0.03 -0.05 -0.11 0.19 -0.02 12 1 -0.16 0.29 0.11 0.00 0.03 0.05 0.11 -0.19 -0.02 13 1 0.17 -0.49 -0.26 0.04 0.00 0.01 -0.01 0.07 0.04 14 1 0.09 0.04 0.06 0.30 0.23 0.50 0.27 0.20 0.47 15 1 -0.06 -0.03 -0.07 -0.17 -0.09 -0.24 -0.16 -0.09 -0.24 16 1 0.10 0.00 0.04 -0.02 0.02 -0.01 -0.02 0.01 0.00 25 26 27 B A B Frequencies -- 1403.2624 1411.3649 1467.2795 Red. masses -- 1.4287 1.7165 1.2291 Frc consts -- 1.6575 2.0145 1.5591 IR Inten -- 7.3072 2.8127 0.4231 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.01 0.01 -0.02 0.02 -0.01 -0.01 2 6 0.02 -0.03 0.00 0.01 -0.03 0.03 0.04 0.03 -0.06 3 1 -0.02 0.02 0.01 0.08 -0.03 -0.06 -0.37 0.18 0.23 4 1 -0.04 -0.04 0.09 0.02 0.01 -0.03 -0.13 -0.20 0.30 5 1 0.00 -0.06 0.07 -0.08 -0.13 0.16 -0.07 -0.09 0.15 6 6 -0.04 0.10 -0.08 -0.04 0.16 -0.05 -0.02 -0.01 0.04 7 6 -0.04 0.10 0.08 0.04 -0.16 -0.05 -0.02 -0.01 -0.04 8 6 0.02 -0.03 0.00 -0.01 0.03 0.03 0.04 0.03 0.06 9 6 0.00 0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.01 10 1 0.28 -0.50 0.21 0.01 -0.19 0.13 0.16 0.12 -0.04 11 1 0.10 -0.25 0.11 0.23 -0.51 0.22 0.03 -0.09 -0.18 12 1 0.10 -0.25 -0.11 -0.23 0.51 0.22 0.03 -0.09 0.18 13 1 0.28 -0.50 -0.21 -0.01 0.19 0.13 0.16 0.12 0.04 14 1 0.00 -0.06 -0.07 0.08 0.13 0.16 -0.07 -0.09 -0.15 15 1 -0.04 -0.04 -0.09 -0.02 -0.01 -0.03 -0.13 -0.20 -0.30 16 1 -0.02 0.02 -0.01 -0.08 0.03 -0.06 -0.37 0.18 -0.23 28 29 30 A A B Frequencies -- 1474.4562 1505.2027 1509.1021 Red. masses -- 1.1557 1.1040 1.0717 Frc consts -- 1.4804 1.4737 1.4380 IR Inten -- 1.4034 4.4853 12.2087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 -0.04 -0.02 0.06 -0.01 -0.01 0.02 0.01 0.01 -0.02 3 1 0.38 -0.19 -0.23 0.06 -0.03 -0.04 -0.16 0.08 0.09 4 1 0.15 0.22 -0.34 0.02 0.03 -0.05 -0.06 -0.10 0.16 5 1 0.06 0.09 -0.15 0.03 0.03 -0.06 -0.01 -0.02 0.03 6 6 0.01 0.00 0.00 0.05 -0.01 -0.04 0.04 -0.01 -0.02 7 6 -0.01 0.00 0.00 -0.05 0.01 -0.04 0.04 -0.01 0.02 8 6 0.04 0.02 0.06 0.01 0.01 0.02 0.01 0.01 0.02 9 6 0.02 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.01 10 1 0.07 0.11 -0.06 -0.47 -0.12 0.05 -0.42 -0.15 0.09 11 1 0.02 0.00 -0.12 -0.08 0.19 0.45 -0.08 0.16 0.42 12 1 -0.02 0.00 -0.12 0.08 -0.19 0.45 -0.08 0.16 -0.42 13 1 -0.07 -0.11 -0.06 0.47 0.12 0.05 -0.42 -0.15 -0.09 14 1 -0.06 -0.09 -0.15 -0.03 -0.03 -0.06 -0.01 -0.02 -0.03 15 1 -0.15 -0.22 -0.34 -0.02 -0.03 -0.05 -0.06 -0.10 -0.16 16 1 -0.38 0.19 -0.23 -0.06 0.03 -0.04 -0.16 0.08 -0.09 31 32 33 B A B Frequencies -- 1733.7085 1736.7213 3012.1222 Red. masses -- 4.4127 4.3341 1.0636 Frc consts -- 7.8146 7.7021 5.6855 IR Inten -- 10.7203 10.6149 18.3491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.02 0.19 0.17 0.02 -0.19 0.00 0.00 0.00 2 6 0.18 0.05 -0.23 -0.18 -0.05 0.22 0.00 0.00 0.00 3 1 0.21 -0.24 -0.02 -0.20 0.23 0.01 0.00 0.00 0.00 4 1 0.01 0.28 -0.24 0.00 -0.27 0.24 0.00 0.00 0.00 5 1 -0.02 -0.21 0.19 0.02 0.21 -0.20 0.02 -0.02 0.00 6 6 -0.01 -0.01 0.03 0.02 0.01 -0.02 0.02 -0.01 -0.04 7 6 -0.01 -0.01 -0.03 -0.02 -0.01 -0.02 0.02 -0.01 0.04 8 6 0.18 0.05 0.23 0.18 0.05 0.22 0.00 0.00 0.00 9 6 -0.17 -0.02 -0.19 -0.17 -0.02 -0.19 0.00 0.00 0.00 10 1 -0.09 -0.07 0.06 0.02 0.13 -0.08 0.04 0.28 0.55 11 1 0.00 -0.05 0.12 0.01 0.05 -0.12 -0.30 -0.14 -0.03 12 1 0.00 -0.05 -0.12 -0.01 -0.05 -0.12 -0.30 -0.14 0.03 13 1 -0.09 -0.07 -0.06 -0.02 -0.13 -0.08 0.04 0.28 -0.55 14 1 -0.02 -0.21 -0.19 -0.02 -0.21 -0.20 0.02 -0.02 0.00 15 1 0.01 0.28 0.24 0.00 0.27 0.24 0.00 0.00 0.00 16 1 0.21 -0.24 0.02 0.20 -0.23 0.01 0.00 0.00 0.00 34 35 36 A A B Frequencies -- 3018.5428 3036.5686 3042.7798 Red. masses -- 1.0633 1.0969 1.0977 Frc consts -- 5.7082 5.9592 5.9881 IR Inten -- 21.0494 30.8160 41.8924 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 0.00 0.00 3 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 0.03 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 6 6 -0.04 -0.01 0.02 -0.03 -0.03 -0.05 -0.05 -0.03 -0.03 7 6 0.04 0.01 0.02 0.03 0.03 -0.05 -0.05 -0.03 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.16 -0.30 0.02 0.28 0.55 0.00 0.15 0.29 11 1 0.56 0.25 0.04 0.31 0.13 0.01 0.57 0.25 0.03 12 1 -0.56 -0.25 0.04 -0.31 -0.13 0.01 0.57 0.25 -0.03 13 1 0.03 0.16 -0.30 -0.02 -0.28 0.55 0.00 0.15 -0.29 14 1 0.03 -0.03 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 15 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 B A B Frequencies -- 3135.4234 3136.1633 3169.3027 Red. masses -- 1.0849 1.0849 1.0640 Frc consts -- 6.2839 6.2868 6.2966 IR Inten -- 56.3238 1.3910 7.0031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.03 0.00 0.04 2 6 0.04 -0.04 -0.01 0.04 -0.04 -0.01 0.01 -0.01 -0.01 3 1 0.00 -0.11 0.09 0.00 -0.11 0.09 0.00 0.39 -0.32 4 1 -0.03 0.04 0.00 -0.03 0.04 0.00 0.33 -0.34 -0.06 5 1 -0.46 0.50 0.05 -0.46 0.50 0.05 -0.09 0.10 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.04 -0.04 0.01 -0.04 0.04 -0.01 0.01 -0.01 0.01 9 6 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.03 0.00 -0.04 10 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 11 1 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 12 1 -0.02 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 14 1 -0.46 0.50 -0.05 0.46 -0.50 0.05 -0.09 0.10 -0.01 15 1 -0.03 0.04 0.00 0.03 -0.04 0.00 0.33 -0.34 0.06 16 1 0.00 -0.11 -0.09 0.00 0.11 0.09 0.00 0.39 0.32 40 41 42 A B A Frequencies -- 3169.5432 3244.5900 3245.0535 Red. masses -- 1.0639 1.1159 1.1156 Frc consts -- 6.2971 6.9212 6.9213 IR Inten -- 5.8488 35.9145 4.2241 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 -0.03 0.06 -0.02 0.03 -0.06 0.02 2 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.39 0.32 -0.01 -0.36 0.31 0.01 0.36 -0.31 4 1 -0.33 0.34 0.06 0.36 -0.37 -0.07 -0.36 0.37 0.07 5 1 0.09 -0.10 -0.01 0.04 -0.04 0.00 -0.04 0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 0.00 -0.04 -0.03 0.06 0.02 -0.03 0.06 0.02 10 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.09 0.10 -0.01 0.04 -0.04 0.00 0.04 -0.05 0.00 15 1 0.33 -0.34 0.06 0.36 -0.37 0.07 0.36 -0.37 0.07 16 1 0.00 0.39 0.32 -0.01 -0.36 -0.31 -0.01 -0.36 -0.31 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 -- 343.78043 707.96302 850.49718 X -0.02044 0.00000 0.99979 Y 0.99979 0.00000 0.02044 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.25195 0.12234 0.10184 Rotational constants (GHZ): 5.24969 2.54920 2.12198 Zero-point vibrational energy 374508.6 (Joules/Mol) 89.50970 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 137.47 192.76 208.79 377.15 399.88 (Kelvin) 699.83 758.25 816.21 897.41 1151.71 1254.77 1337.41 1343.72 1385.83 1441.54 1457.85 1494.71 1503.87 1585.10 1638.37 1763.00 1851.25 1932.63 1939.92 2018.98 2030.64 2111.09 2121.41 2165.65 2171.26 2494.42 2498.75 4333.77 4343.00 4368.94 4377.88 4511.17 4512.23 4559.91 4560.26 4668.24 4668.90 Zero-point correction= 0.142643 (Hartree/Particle) Thermal correction to Energy= 0.149767 Thermal correction to Enthalpy= 0.150711 Thermal correction to Gibbs Free Energy= 0.112451 Sum of electronic and zero-point Energies= -234.465221 Sum of electronic and thermal Energies= -234.458097 Sum of electronic and thermal Enthalpies= -234.457153 Sum of electronic and thermal Free Energies= -234.495412 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.980 25.391 80.524 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.451 Vibrational 92.203 19.429 15.944 Vibration 1 0.603 1.952 3.543 Vibration 2 0.613 1.919 2.888 Vibration 3 0.617 1.908 2.735 Vibration 4 0.669 1.742 1.648 Vibration 5 0.679 1.714 1.546 Vibration 6 0.842 1.280 0.693 Vibration 7 0.882 1.190 0.594 Vibration 8 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.188859D-51 -51.723863 -119.098597 Total V=0 0.771119D+14 13.887121 31.976279 Vib (Bot) 0.793488D-64 -64.100459 -147.596762 Vib (Bot) 1 0.214967D+01 0.332372 0.765315 Vib (Bot) 2 0.152015D+01 0.181885 0.418806 Vib (Bot) 3 0.139920D+01 0.145881 0.335903 Vib (Bot) 4 0.740182D+00 -0.130662 -0.300860 Vib (Bot) 5 0.692505D+00 -0.159577 -0.367440 Vib (Bot) 6 0.341943D+00 -0.466046 -1.073111 Vib (Bot) 7 0.304307D+00 -0.516688 -1.189718 Vib (Bot) 8 0.272019D+00 -0.565401 -1.301883 Vib (V=0) 0.323985D+02 1.510525 3.478113 Vib (V=0) 1 0.270705D+01 0.432497 0.995861 Vib (V=0) 2 0.210026D+01 0.322274 0.742063 Vib (V=0) 3 0.198586D+01 0.297948 0.686051 Vib (V=0) 4 0.139324D+01 0.144024 0.331628 Vib (V=0) 5 0.135414D+01 0.131665 0.303170 Vib (V=0) 6 0.110574D+01 0.043654 0.100518 Vib (V=0) 7 0.108532D+01 0.035559 0.081878 Vib (V=0) 8 0.106921D+01 0.029061 0.066915 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.814327D+05 4.910799 11.307532 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011879 -0.000003637 -0.000006185 2 6 0.000003475 0.000007640 0.000008875 3 1 0.000002690 0.000005528 -0.000004476 4 1 0.000001035 -0.000009885 0.000002777 5 1 0.000004575 0.000008873 -0.000001860 6 6 -0.000000112 0.000012308 0.000000116 7 6 0.000000112 -0.000012308 0.000000116 8 6 -0.000003475 -0.000007640 0.000008875 9 6 -0.000011879 0.000003637 -0.000006185 10 1 0.000000372 0.000003384 0.000002956 11 1 -0.000001669 -0.000002245 -0.000002203 12 1 0.000001669 0.000002245 -0.000002203 13 1 -0.000000372 -0.000003384 0.000002956 14 1 -0.000004575 -0.000008873 -0.000001860 15 1 -0.000001035 0.000009885 0.000002777 16 1 -0.000002690 -0.000005528 -0.000004476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012308 RMS 0.000005751 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 --- 0.00084 0.00117 0.00199 0.00547 0.00730 Eigenvalues --- 0.01616 0.01808 0.02579 0.02980 0.04831 Eigenvalues --- 0.04834 0.05093 0.05276 0.05826 0.06554 Eigenvalues --- 0.06926 0.07650 0.08678 0.09532 0.11278 Eigenvalues --- 0.11606 0.12259 0.16611 0.17239 0.17715 Eigenvalues --- 0.20666 0.21030 0.21881 0.32346 0.40729 Eigenvalues --- 0.47630 0.59690 0.66233 0.74407 0.76044 Eigenvalues --- 0.78815 0.79901 0.82782 0.94982 0.96067 Eigenvalues --- 1.48238 1.48300 Angle between quadratic step and forces= 78.60 degrees. ClnCor: largest displacement from symmetrization is 1.00D-11 for atom 14. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.33D-15 for atom 10. TrRot= 0.000000 0.000000 0.000025 0.000016 0.000000 0.000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.98345 0.00001 0.00000 -0.00111 -0.00122 0.98223 Y1 3.21540 0.00000 0.00000 -0.00056 -0.00053 3.21488 Z1 -1.90705 -0.00001 0.00000 -0.00068 -0.00065 -1.90770 X2 -0.73600 0.00000 0.00000 0.00019 0.00009 -0.73591 Y2 3.08472 0.00001 0.00000 0.00048 0.00045 3.08517 Z2 -0.07013 0.00001 0.00000 0.00064 0.00066 -0.06947 X3 1.01051 0.00000 0.00000 -0.00080 -0.00096 1.00956 Y3 4.78610 0.00001 0.00000 -0.00027 -0.00023 4.78587 Z3 -3.22983 0.00000 0.00000 -0.00036 -0.00033 -3.23016 X4 2.40614 0.00000 0.00000 -0.00265 -0.00271 2.40343 Y4 1.76193 -0.00001 0.00000 -0.00182 -0.00174 1.76019 Z4 -2.18543 0.00000 0.00000 -0.00204 -0.00201 -2.18744 X5 -2.13073 0.00000 0.00000 0.00156 0.00141 -2.12932 Y5 4.59735 0.00001 0.00000 0.00162 0.00155 4.59890 Z5 0.07830 0.00000 0.00000 0.00204 0.00207 0.08037 X6 -0.98345 0.00000 0.00000 -0.00005 -0.00009 -0.98353 Y6 1.06670 0.00001 0.00000 0.00002 -0.00001 1.06669 Z6 1.93118 0.00000 0.00000 0.00018 0.00020 1.93139 X7 0.98345 0.00000 0.00000 0.00005 0.00009 0.98353 Y7 -1.06670 -0.00001 0.00000 -0.00002 0.00001 -1.06669 Z7 1.93118 0.00000 0.00000 0.00018 0.00020 1.93139 X8 0.73600 0.00000 0.00000 -0.00019 -0.00009 0.73591 Y8 -3.08472 -0.00001 0.00000 -0.00048 -0.00045 -3.08517 Z8 -0.07013 0.00001 0.00000 0.00064 0.00066 -0.06947 X9 -0.98345 -0.00001 0.00000 0.00111 0.00122 -0.98223 Y9 -3.21540 0.00000 0.00000 0.00056 0.00053 -3.21488 Z9 -1.90705 -0.00001 0.00000 -0.00068 -0.00065 -1.90770 X10 -0.91203 0.00000 0.00000 -0.00044 -0.00050 -0.91253 Y10 2.01251 0.00000 0.00000 -0.00035 -0.00038 2.01214 Z10 3.78174 0.00000 0.00000 0.00038 0.00041 3.78214 X11 -2.89165 0.00000 0.00000 0.00002 0.00001 -2.89164 Y11 0.24533 0.00000 0.00000 -0.00013 -0.00022 0.24511 Z11 1.83119 0.00000 0.00000 -0.00037 -0.00034 1.83085 X12 2.89165 0.00000 0.00000 -0.00002 -0.00001 2.89164 Y12 -0.24533 0.00000 0.00000 0.00013 0.00022 -0.24511 Z12 1.83119 0.00000 0.00000 -0.00037 -0.00034 1.83085 X13 0.91203 0.00000 0.00000 0.00044 0.00050 0.91253 Y13 -2.01251 0.00000 0.00000 0.00035 0.00038 -2.01214 Z13 3.78174 0.00000 0.00000 0.00038 0.00041 3.78214 X14 2.13073 0.00000 0.00000 -0.00156 -0.00141 2.12932 Y14 -4.59735 -0.00001 0.00000 -0.00162 -0.00155 -4.59890 Z14 0.07830 0.00000 0.00000 0.00204 0.00207 0.08037 X15 -2.40614 0.00000 0.00000 0.00265 0.00271 -2.40343 Y15 -1.76193 0.00001 0.00000 0.00182 0.00174 -1.76019 Z15 -2.18543 0.00000 0.00000 -0.00204 -0.00201 -2.18744 X16 -1.01051 0.00000 0.00000 0.00080 0.00096 -1.00956 Y16 -4.78610 -0.00001 0.00000 0.00027 0.00023 -4.78587 Z16 -3.22983 0.00000 0.00000 -0.00036 -0.00033 -3.23016 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002708 0.001800 NO RMS Displacement 0.001076 0.001200 YES Predicted change in Energy=-2.045914D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP66|Freq|RB3LYP|6-31G(d)|C6H10|MYH11|06-N ov-2014|0||# freq b3lyp/6-31g(d) geom=connectivity||gauche1-631g freq| |0,1|C,0.52041874,1.70151772,-1.00916528|C,-0.38947548,1.63236427,-0.0 3711227|H,0.53474088,2.53269559,-1.70915073|H,1.2732753,0.93237075,-1. 15647839|H,-1.12753542,2.43281105,0.04143572|C,-0.52041874,0.56447091, 1.02193723|C,0.52041874,-0.56447091,1.02193723|C,0.38947548,-1.6323642 7,-0.03711227|C,-0.52041874,-1.70151772,-1.00916528|H,-0.48262292,1.06 4975,2.00120968|H,-1.53019658,0.12982213,0.96902563|H,1.53019658,-0.12 982213,0.96902563|H,0.48262292,-1.064975,2.00120968|H,1.12753542,-2.43 281105,0.04143572|H,-1.2732753,-0.93237075,-1.15647839|H,-0.53474088,- 2.53269559,-1.70915073||Version=EM64W-G09RevD.01|State=1-A|HF=-234.607 8637|RMSD=3.891e-009|RMSF=5.751e-006|ZeroPoint=0.1426428|Thermal=0.149 7667|Dipole=0.,0.,0.2167126|DipoleDeriv=-0.1450646,-0.1564381,-0.03572 84,-0.1345289,-0.0348388,-0.0667214,-0.0395923,-0.0863844,-0.1581722,0 .0317878,-0.0924597,-0.1085265,-0.0556059,0.1238352,-0.1530313,-0.1474 886,-0.1506546,0.0887475,0.0796003,0.0345451,0.0311679,0.0079765,-0.03 8427,0.1145228,0.041884,0.110892,0.0041821,0.019444,0.1134853,0.032575 6,0.1096058,0.0141275,0.0050395,0.0223327,0.0186088,0.0678664,-0.02457 29,0.1162854,0.0385013,0.1112615,-0.0864856,0.0268889,0.0379794,0.0414 313,0.0392565,0.0853716,-0.0026261,0.0364626,0.0523147,0.1161344,0.015 5442,0.0511926,0.0420873,0.0722989,0.0853715,-0.0026261,-0.0364626,0.0 523146,0.1161344,-0.0155443,-0.0511926,-0.0420874,0.0722989,0.0317878, -0.0924596,0.1085265,-0.0556058,0.1238352,0.1530314,0.1474886,0.150654 6,0.0887476,-0.1450645,-0.156438,0.0357286,-0.1345288,-0.0348388,0.066 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