Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7060. 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 13-Oct-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sm1712\Computational\gauss files\Anti2B3fjfijfsm1712 Default route: MaxDisk=10GB ------------------------------------------------------------ # freq b3lyp/6-31g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------ 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=6,11=2,16=1,25=1,30=1,71=2,74=-5,75=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.00826 0.20294 0.15078 C -1.8841 -0.44292 -0.1809 C -0.56351 0.21393 -0.49115 C 0.56351 -0.21393 0.49116 C 1.8841 0.44292 0.18091 C 3.00826 -0.20294 -0.15079 H 3.93163 0.32471 -0.3705 H 3.0474 -1.28835 -0.21142 H 1.89044 1.53356 0.22838 H 0.67523 -1.30652 0.46609 H -0.67523 1.30652 -0.46608 H -1.89042 -1.53356 -0.22834 H -3.04743 1.28835 0.21137 H -3.93164 -0.32472 0.37048 H 0.2451 0.04816 1.51125 H -0.2451 -0.04815 -1.51124 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 -3.008262 0.202937 0.150776 2 6 0 -1.884098 -0.442919 -0.180895 3 6 0 -0.563505 0.213931 -0.491149 4 6 0 0.563507 -0.213927 0.491156 5 6 0 1.884104 0.442920 0.180909 6 6 0 3.008255 -0.202941 -0.150794 7 1 0 3.931633 0.324707 -0.370500 8 1 0 3.047404 -1.288347 -0.211421 9 1 0 1.890441 1.533559 0.228380 10 1 0 0.675232 -1.306519 0.466086 11 1 0 -0.675231 1.306522 -0.466080 12 1 0 -1.890424 -1.533559 -0.228340 13 1 0 -3.047426 1.288345 0.211372 14 1 0 -3.931636 -0.324718 0.370481 15 1 0 0.245102 0.048156 1.511247 16 1 0 -0.245102 -0.048152 -1.511240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338238 0.000000 3 C 2.527652 1.507208 0.000000 4 C 3.612086 2.548502 1.555038 0.000000 5 C 4.898341 3.887796 2.548507 1.507209 0.000000 6 C 6.037728 4.898328 3.612076 2.527650 1.338237 7 H 6.960510 5.869236 4.498121 3.518075 2.123771 8 H 6.247096 5.003538 3.920937 2.796022 2.122375 9 H 5.076797 4.280317 2.877671 2.209867 1.091690 10 H 3.993245 2.777510 2.182324 1.098576 2.145515 11 H 2.653572 2.145515 1.098575 2.182324 2.777517 12 H 2.099693 1.091690 2.209865 2.877652 4.280306 13 H 1.087803 2.122376 2.796027 3.920961 5.003565 14 H 1.085960 2.123770 3.518076 4.498127 5.869245 15 H 3.529761 2.763692 2.165852 1.100298 2.147549 16 H 3.234254 2.147549 1.100297 2.165853 2.763700 6 7 8 9 10 6 C 0.000000 7 H 1.085960 0.000000 8 H 1.087803 1.846378 0.000000 9 H 2.099694 2.446721 3.081419 0.000000 10 H 2.653568 3.736967 2.467093 3.098271 0.000000 11 H 3.993238 4.711294 4.544910 2.667676 3.085558 12 H 5.076772 6.113077 4.943942 4.889862 2.667652 13 H 6.247109 7.069260 6.630614 4.943981 4.544929 14 H 6.960506 7.924759 7.069243 6.113098 4.711296 15 H 3.234261 4.148248 3.550595 2.561115 1.764233 16 H 3.529746 4.345737 3.750761 3.176261 2.517999 11 12 13 14 15 11 H 0.000000 12 H 3.098270 0.000000 13 H 2.467100 3.081419 0.000000 14 H 3.736971 2.446718 1.846379 0.000000 15 H 2.517999 3.176233 3.750798 4.345748 0.000000 16 H 1.764231 2.561123 3.550583 4.148240 3.063495 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 -3.008262 0.202937 0.150776 2 6 0 -1.884098 -0.442919 -0.180895 3 6 0 -0.563505 0.213931 -0.491149 4 6 0 0.563507 -0.213927 0.491156 5 6 0 1.884104 0.442920 0.180909 6 6 0 3.008255 -0.202941 -0.150794 7 1 0 3.931633 0.324708 -0.370500 8 1 0 3.047404 -1.288347 -0.211421 9 1 0 1.890441 1.533559 0.228380 10 1 0 0.675232 -1.306519 0.466086 11 1 0 -0.675231 1.306522 -0.466080 12 1 0 -1.890424 -1.533559 -0.228340 13 1 0 -3.047426 1.288345 0.211372 14 1 0 -3.931636 -0.324719 0.370481 15 1 0 0.245102 0.048156 1.511247 16 1 0 -0.245102 -0.048152 -1.511240 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2200023 1.3272723 1.3069764 Standard basis: 6-31G (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, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9946342844 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=4784808. 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) = -234.559705590 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0061 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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 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 canonical form, NReq=4751521. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D+01 5.80D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D+00 5.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 4.12D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 1.19D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-08 3.07D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.45D-12 4.89D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-15 9.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 256 with 51 vectors. Isotropic polarizability for W= 0.000000 62.37 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 -- -10.18545 -10.18543 -10.18324 -10.18313 -10.17254 Alpha occ. eigenvalues -- -10.17254 -0.81136 -0.77188 -0.71271 -0.63349 Alpha occ. eigenvalues -- -0.55829 -0.54957 -0.47720 -0.46110 -0.44234 Alpha occ. eigenvalues -- -0.40361 -0.40284 -0.38157 -0.35140 -0.33860 Alpha occ. eigenvalues -- -0.33001 -0.26067 -0.24745 Alpha virt. eigenvalues -- 0.01853 0.02599 0.10948 0.11310 0.12773 Alpha virt. eigenvalues -- 0.14645 0.15077 0.15753 0.18697 0.18726 Alpha virt. eigenvalues -- 0.19154 0.20511 0.24126 0.29710 0.31282 Alpha virt. eigenvalues -- 0.37515 0.37802 0.51112 0.53618 0.54641 Alpha virt. eigenvalues -- 0.55110 0.56899 0.59159 0.62541 0.62966 Alpha virt. eigenvalues -- 0.66086 0.67259 0.70883 0.71127 0.71903 Alpha virt. eigenvalues -- 0.76224 0.79258 0.81434 0.85459 0.87027 Alpha virt. eigenvalues -- 0.90300 0.90669 0.94141 0.95225 0.96387 Alpha virt. eigenvalues -- 0.96970 0.99069 1.00335 1.03519 1.14084 Alpha virt. eigenvalues -- 1.22046 1.23456 1.36525 1.37192 1.41496 Alpha virt. eigenvalues -- 1.61969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999681 0.648070 -0.038250 -0.001162 -0.000072 0.000000 2 C 0.648070 4.860327 0.346884 -0.043396 0.004858 -0.000072 3 C -0.038250 0.346884 5.139061 0.303386 -0.043396 -0.001162 4 C -0.001162 -0.043396 0.303386 5.139062 0.346884 -0.038250 5 C -0.000072 0.004858 -0.043396 0.346884 4.860327 0.648070 6 C 0.000000 -0.000072 -0.001162 -0.038250 0.648070 4.999680 7 H 0.000000 0.000002 -0.000107 0.004762 -0.026326 0.365961 8 H 0.000000 -0.000004 0.000190 -0.011369 -0.040186 0.374875 9 H 0.000001 0.000060 -0.002136 -0.053852 0.370679 -0.045469 10 H 0.000086 -0.001581 -0.041861 0.374507 -0.044649 -0.005178 11 H -0.005178 -0.044649 0.374507 -0.041861 -0.001581 0.000086 12 H -0.045469 0.370679 -0.053852 -0.002137 0.000060 0.000001 13 H 0.374874 -0.040186 -0.011369 0.000190 -0.000004 0.000000 14 H 0.365961 -0.026326 0.004762 -0.000107 0.000002 0.000000 15 H 0.001682 0.000633 -0.046742 0.366611 -0.036541 0.000859 16 H 0.000859 -0.036541 0.366611 -0.046741 0.000633 0.001682 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000001 0.000086 -0.005178 -0.045469 2 C 0.000002 -0.000004 0.000060 -0.001581 -0.044649 0.370679 3 C -0.000107 0.000190 -0.002136 -0.041861 0.374507 -0.053852 4 C 0.004762 -0.011369 -0.053852 0.374507 -0.041861 -0.002137 5 C -0.026326 -0.040186 0.370679 -0.044649 -0.001581 0.000060 6 C 0.365961 0.374875 -0.045469 -0.005178 0.000086 0.000001 7 H 0.581274 -0.041579 -0.007380 0.000114 0.000008 0.000000 8 H -0.041579 0.585066 0.005558 0.006146 0.000016 -0.000001 9 H -0.007380 0.005558 0.609011 0.005020 0.003890 0.000004 10 H 0.000114 0.006146 0.005020 0.608859 0.005277 0.003890 11 H 0.000008 0.000016 0.003890 0.005277 0.608858 0.005020 12 H 0.000000 -0.000001 0.000004 0.003890 0.005020 0.609012 13 H 0.000000 0.000000 -0.000001 0.000016 0.006146 0.005558 14 H 0.000000 0.000000 0.000000 0.000008 0.000114 -0.007380 15 H -0.000208 0.000182 -0.002145 -0.036579 -0.004790 -0.000237 16 H -0.000053 0.000071 -0.000237 -0.004790 -0.036579 -0.002145 13 14 15 16 1 C 0.374874 0.365961 0.001682 0.000859 2 C -0.040186 -0.026326 0.000633 -0.036541 3 C -0.011369 0.004762 -0.046742 0.366611 4 C 0.000190 -0.000107 0.366611 -0.046741 5 C -0.000004 0.000002 -0.036541 0.000633 6 C 0.000000 0.000000 0.000859 0.001682 7 H 0.000000 0.000000 -0.000208 -0.000053 8 H 0.000000 0.000000 0.000182 0.000071 9 H -0.000001 0.000000 -0.002145 -0.000237 10 H 0.000016 0.000008 -0.036579 -0.004790 11 H 0.006146 0.000114 -0.004790 -0.036579 12 H 0.005558 -0.007380 -0.000237 -0.002145 13 H 0.585066 -0.041579 0.000071 0.000182 14 H -0.041579 0.581274 -0.000053 -0.000208 15 H 0.000071 -0.000053 0.606964 0.006206 16 H 0.000182 -0.000208 0.006206 0.606963 Mulliken charges: 1 1 C -0.301082 2 C -0.038757 3 C -0.296525 4 C -0.296527 5 C -0.038758 6 C -0.301082 7 H 0.123531 8 H 0.121036 9 H 0.116997 10 H 0.130716 11 H 0.130716 12 H 0.116996 13 H 0.121036 14 H 0.123531 15 H 0.144086 16 H 0.144086 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056515 2 C 0.078239 3 C -0.021723 4 C -0.021725 5 C 0.078239 6 C -0.056515 APT charges: 1 1 C -0.121406 2 C 0.064181 3 C 0.085227 4 C 0.085227 5 C 0.064181 6 C -0.121406 7 H 0.019636 8 H 0.025758 9 H -0.006322 10 H -0.032705 11 H -0.032704 12 H -0.006322 13 H 0.025758 14 H 0.019636 15 H -0.034369 16 H -0.034369 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.076012 2 C 0.057859 3 C 0.018153 4 C 0.018153 5 C 0.057859 6 C -0.076012 Electronic spatial extent (au): = 931.2121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5772 YY= -35.9993 ZZ= -40.7606 XY= 0.1848 XZ= -1.1426 YZ= 0.4145 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1315 YY= 2.4464 ZZ= -2.3149 XY= 0.1848 XZ= -1.1426 YZ= 0.4145 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0001 XXZ= -0.0002 XZZ= 0.0001 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1048.5690 YYYY= -100.9523 ZZZZ= -84.2842 XXXY= 7.5750 XXXZ= -27.8811 YYYX= -1.1491 YYYZ= 1.0139 ZZZX= 0.2693 ZZZY= 0.8145 XXYY= -188.7689 XXZZ= -218.0836 YYZZ= -33.5343 XXYZ= 0.3933 YYXZ= -0.4917 ZZXY= 0.0231 N-N= 2.109946342844D+02 E-N=-9.647287514404D+02 KE= 2.331488436186D+02 Exact polarizability: 92.210 -8.315 58.265 -10.558 2.843 36.645 Approx polarizability: 115.986 -19.807 84.799 -18.505 7.274 49.457 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 --- 0.0008 0.0010 0.0011 0.5444 2.1758 10.9512 Low frequencies --- 71.3712 79.5465 116.3024 Diagonal vibrational polarizability: 1.6097061 1.0345612 4.6441279 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 -- 71.3712 79.5465 116.3020 Red. masses -- 2.7021 2.6511 2.4470 Frc consts -- 0.0081 0.0099 0.0195 IR Inten -- 0.0198 0.1115 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.21 0.04 0.18 0.01 -0.12 -0.01 -0.10 2 6 -0.02 0.00 -0.10 -0.05 0.00 0.05 -0.03 0.03 0.13 3 6 -0.03 0.01 -0.13 0.01 -0.18 -0.06 -0.06 0.08 0.11 4 6 -0.03 0.01 -0.13 0.01 -0.18 -0.06 0.06 -0.08 -0.11 5 6 -0.02 0.00 -0.10 -0.05 0.00 0.05 0.03 -0.03 -0.13 6 6 0.06 -0.02 0.21 0.04 0.18 0.01 0.12 0.01 0.10 7 1 0.07 -0.02 0.25 -0.02 0.32 0.11 0.10 0.06 0.12 8 1 0.11 -0.03 0.45 0.18 0.19 -0.11 0.23 0.01 0.27 9 1 -0.08 0.01 -0.32 -0.18 -0.01 0.18 -0.06 -0.02 -0.29 10 1 -0.04 0.01 -0.11 0.11 -0.17 -0.16 0.06 -0.08 -0.29 11 1 -0.04 0.01 -0.11 0.11 -0.17 -0.16 -0.06 0.08 0.29 12 1 -0.08 0.01 -0.32 -0.18 -0.01 0.18 0.06 0.02 0.29 13 1 0.11 -0.03 0.45 0.18 0.19 -0.11 -0.23 -0.01 -0.27 14 1 0.07 -0.02 0.25 -0.02 0.32 0.11 -0.10 -0.06 -0.12 15 1 -0.05 0.02 -0.13 -0.05 -0.30 -0.05 0.18 -0.25 -0.02 16 1 -0.05 0.02 -0.13 -0.05 -0.30 -0.05 -0.18 0.25 0.02 4 5 6 A A A Frequencies -- 224.2146 354.9825 402.9395 Red. masses -- 1.7845 2.5506 1.9814 Frc consts -- 0.0529 0.1894 0.1895 IR Inten -- 0.1776 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.03 0.17 0.00 -0.02 0.08 0.05 -0.03 2 6 0.04 0.01 0.10 0.17 0.00 0.04 -0.03 -0.15 0.01 3 6 -0.02 0.05 -0.13 0.07 0.08 0.00 -0.06 -0.04 0.08 4 6 -0.02 0.05 -0.13 -0.07 -0.08 0.00 0.06 0.04 -0.08 5 6 0.04 0.01 0.10 -0.17 0.00 -0.04 0.03 0.15 -0.01 6 6 -0.01 -0.05 0.03 -0.17 0.00 0.02 -0.08 -0.05 0.03 7 1 0.08 -0.12 0.26 -0.21 0.00 -0.18 0.08 -0.30 0.13 8 1 -0.17 -0.04 -0.27 -0.12 -0.01 0.27 -0.38 -0.06 -0.02 9 1 0.17 0.00 0.41 -0.30 0.01 -0.28 0.12 0.14 0.10 10 1 -0.03 0.05 -0.21 -0.06 -0.08 -0.16 0.23 0.06 -0.23 11 1 -0.03 0.05 -0.21 0.06 0.08 0.16 -0.23 -0.06 0.23 12 1 0.17 0.00 0.41 0.30 -0.01 0.28 -0.12 -0.14 -0.10 13 1 -0.17 -0.04 -0.27 0.12 0.01 -0.27 0.38 0.06 0.02 14 1 0.08 -0.12 0.26 0.21 0.00 0.18 -0.08 0.30 -0.13 15 1 -0.10 -0.04 -0.13 -0.11 -0.22 0.02 0.09 -0.17 -0.01 16 1 -0.10 -0.04 -0.13 0.11 0.22 -0.02 -0.09 0.17 0.01 7 8 9 A A A Frequencies -- 471.4935 633.0415 680.0561 Red. masses -- 1.9519 1.5448 1.4706 Frc consts -- 0.2557 0.3647 0.4007 IR Inten -- 2.6690 0.0000 25.0066 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 0.08 0.04 0.11 0.04 -0.02 0.12 3 6 0.10 -0.06 -0.01 0.03 -0.01 0.04 -0.03 0.03 -0.05 4 6 0.10 -0.06 -0.01 -0.03 0.01 -0.04 -0.03 0.03 -0.05 5 6 0.00 0.13 0.00 -0.08 -0.04 -0.11 0.04 -0.02 0.12 6 6 -0.10 -0.03 0.02 -0.03 0.01 0.03 0.01 -0.01 -0.02 7 1 0.00 -0.25 -0.12 0.05 0.06 0.50 -0.13 0.06 -0.48 8 1 -0.33 -0.05 0.18 -0.05 0.03 -0.31 0.14 -0.02 0.28 9 1 -0.03 0.13 -0.09 -0.03 -0.05 0.22 -0.01 -0.01 -0.20 10 1 0.30 -0.04 -0.19 -0.11 0.00 0.11 -0.06 0.03 -0.20 11 1 0.30 -0.04 -0.19 0.11 0.00 -0.11 -0.06 0.03 -0.20 12 1 -0.03 0.13 -0.09 0.03 0.05 -0.22 -0.01 -0.01 -0.20 13 1 -0.33 -0.05 0.18 0.05 -0.03 0.31 0.14 -0.02 0.28 14 1 0.00 -0.25 -0.12 -0.05 -0.06 -0.50 -0.13 0.06 -0.48 15 1 0.06 -0.28 0.03 0.08 0.19 -0.05 -0.17 -0.13 -0.05 16 1 0.06 -0.28 0.03 -0.08 -0.19 0.05 -0.17 -0.13 -0.05 10 11 12 A A A Frequencies -- 806.5098 946.9982 956.4253 Red. masses -- 1.2220 2.3252 1.5519 Frc consts -- 0.4683 1.2286 0.8364 IR Inten -- 5.0249 0.4554 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.11 -0.03 0.03 0.05 0.05 -0.03 2 6 0.00 0.01 0.04 -0.07 -0.08 0.02 0.02 0.03 -0.03 3 6 0.04 -0.05 -0.06 0.16 0.08 -0.04 -0.01 -0.11 0.07 4 6 0.04 -0.05 -0.06 0.16 0.08 -0.04 0.01 0.11 -0.07 5 6 0.00 0.01 0.04 -0.07 -0.08 0.02 -0.02 -0.03 0.03 6 6 -0.02 0.01 0.00 -0.11 -0.03 0.03 -0.05 -0.05 0.03 7 1 -0.01 -0.05 -0.11 -0.34 0.38 0.10 -0.29 0.34 -0.06 8 1 -0.10 0.01 0.05 0.29 -0.01 -0.06 0.35 -0.02 -0.11 9 1 -0.09 0.01 0.00 0.04 -0.08 -0.01 0.22 -0.03 -0.06 10 1 0.05 -0.05 0.45 0.17 0.08 -0.06 0.18 0.13 -0.17 11 1 0.05 -0.05 0.45 0.17 0.08 -0.06 -0.18 -0.13 0.17 12 1 -0.09 0.01 0.00 0.04 -0.08 -0.01 -0.22 0.03 0.06 13 1 -0.10 0.01 0.05 0.29 -0.01 -0.06 -0.35 0.02 0.11 14 1 -0.01 -0.05 -0.11 -0.34 0.38 0.10 0.29 -0.34 0.06 15 1 -0.16 0.41 -0.23 0.19 0.07 -0.03 0.00 -0.07 -0.02 16 1 -0.16 0.41 -0.23 0.19 0.07 -0.03 0.00 0.07 0.02 13 14 15 A A A Frequencies -- 975.4426 977.4099 1016.8078 Red. masses -- 1.3189 1.3373 1.8250 Frc consts -- 0.7394 0.7527 1.1117 IR Inten -- 0.0000 103.6982 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.11 -0.03 0.01 -0.11 0.06 -0.01 0.00 2 6 0.01 0.00 0.02 0.01 0.00 0.03 0.03 0.04 -0.04 3 6 -0.01 0.02 0.01 0.00 0.00 0.00 -0.16 0.03 0.05 4 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.16 -0.03 -0.05 5 6 -0.01 0.00 -0.02 0.01 0.00 0.03 -0.03 -0.04 0.04 6 6 0.03 0.00 0.11 -0.03 0.01 -0.11 -0.06 0.01 0.00 7 1 -0.09 -0.02 -0.47 0.12 -0.03 0.44 -0.11 0.05 -0.12 8 1 -0.18 0.03 -0.46 0.13 -0.02 0.51 0.01 0.00 0.28 9 1 -0.07 0.00 -0.01 0.01 0.00 0.04 -0.12 -0.06 0.28 10 1 -0.04 -0.02 0.06 0.00 0.00 0.01 0.04 -0.05 0.21 11 1 0.04 0.02 -0.06 0.00 0.00 0.01 -0.04 0.05 -0.21 12 1 0.07 0.00 0.01 0.01 0.00 0.04 0.12 0.06 -0.28 13 1 0.18 -0.03 0.46 0.13 -0.02 0.51 -0.01 0.00 -0.28 14 1 0.09 0.02 0.47 0.12 -0.03 0.44 0.11 -0.05 0.12 15 1 0.05 0.06 -0.02 -0.02 0.01 -0.01 0.36 0.28 -0.06 16 1 -0.05 -0.06 0.02 -0.02 0.01 -0.01 -0.36 -0.28 0.06 16 17 18 A A A Frequencies -- 1035.6058 1047.2076 1056.9495 Red. masses -- 2.3574 1.1062 1.4125 Frc consts -- 1.4896 0.7148 0.9297 IR Inten -- 0.0000 19.6053 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 0.00 0.01 0.02 0.01 -0.01 0.02 2 6 -0.02 0.00 -0.02 -0.02 -0.01 -0.06 -0.02 0.02 -0.10 3 6 0.14 -0.05 0.19 0.01 0.00 0.00 -0.02 0.00 0.08 4 6 -0.14 0.05 -0.19 0.01 0.00 0.00 0.02 0.00 -0.08 5 6 0.02 0.00 0.02 -0.02 -0.01 -0.06 0.02 -0.02 0.10 6 6 0.03 0.03 -0.02 0.00 0.01 0.02 -0.01 0.01 -0.02 7 1 0.05 -0.12 -0.26 -0.05 -0.02 -0.27 0.06 -0.02 0.21 8 1 -0.06 0.00 0.30 0.02 -0.01 0.30 -0.10 0.02 -0.20 9 1 0.00 0.00 0.25 0.08 -0.03 0.55 -0.22 0.01 -0.55 10 1 -0.33 0.03 -0.04 -0.06 -0.01 -0.03 -0.05 0.00 0.08 11 1 0.33 -0.03 0.04 -0.06 -0.01 -0.03 0.05 0.00 -0.08 12 1 0.00 0.00 -0.25 0.08 -0.03 0.55 0.22 -0.01 0.55 13 1 0.06 0.00 -0.30 0.02 -0.01 0.30 0.10 -0.02 0.20 14 1 -0.05 0.12 0.26 -0.05 -0.02 -0.27 -0.06 0.02 -0.21 15 1 -0.08 0.20 -0.21 0.10 0.04 0.01 0.07 0.13 -0.08 16 1 0.08 -0.20 0.21 0.10 0.04 0.01 -0.07 -0.13 0.08 19 20 21 A A A Frequencies -- 1088.1113 1221.4564 1265.3658 Red. masses -- 1.3310 2.1159 1.4080 Frc consts -- 0.9285 1.8599 1.3283 IR Inten -- 9.9441 0.0000 1.2617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.05 -0.06 0.01 0.04 0.03 -0.01 2 6 0.02 0.07 -0.03 0.06 0.13 -0.01 -0.05 -0.08 -0.02 3 6 -0.06 -0.03 0.02 -0.02 -0.15 -0.03 0.03 0.06 0.03 4 6 -0.06 -0.03 0.02 0.02 0.15 0.03 0.03 0.06 0.03 5 6 0.02 0.07 -0.03 -0.06 -0.13 0.01 -0.05 -0.08 -0.02 6 6 -0.01 -0.05 0.00 0.05 0.06 -0.01 0.04 0.03 -0.01 7 1 -0.14 0.19 0.01 0.19 -0.22 -0.06 0.13 -0.14 -0.01 8 1 0.30 -0.04 -0.03 -0.27 0.03 0.07 -0.14 0.02 0.02 9 1 0.38 0.07 0.05 -0.27 -0.13 0.07 -0.07 -0.08 0.06 10 1 0.29 0.00 0.12 0.22 0.17 -0.25 0.40 0.10 -0.03 11 1 0.29 0.00 0.12 -0.22 -0.17 0.25 0.40 0.10 -0.03 12 1 0.38 0.07 0.05 0.27 0.13 -0.07 -0.07 -0.08 0.06 13 1 0.30 -0.04 -0.03 0.27 -0.03 -0.07 -0.14 0.02 0.02 14 1 -0.14 0.19 0.01 -0.19 0.22 0.06 0.13 -0.14 -0.01 15 1 -0.29 -0.06 -0.05 0.05 -0.16 0.11 -0.47 -0.12 -0.08 16 1 -0.29 -0.06 -0.05 -0.05 0.16 -0.11 -0.47 -0.12 -0.08 22 23 24 A A A Frequencies -- 1321.7555 1333.7439 1358.9047 Red. masses -- 1.2770 1.1028 1.2561 Frc consts -- 1.3145 1.1558 1.3667 IR Inten -- 1.2970 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.02 0.02 0.01 -0.02 0.07 0.01 2 6 0.02 0.04 -0.03 0.02 0.00 0.01 -0.01 -0.06 0.00 3 6 0.08 -0.01 0.04 -0.03 0.03 0.04 0.01 -0.03 -0.01 4 6 0.08 -0.01 0.04 0.03 -0.03 -0.04 -0.01 0.03 0.01 5 6 0.02 0.04 -0.03 -0.02 0.00 -0.01 0.01 0.06 0.00 6 6 -0.01 -0.03 0.00 0.02 -0.02 -0.01 0.02 -0.07 -0.01 7 1 -0.05 0.07 0.06 0.05 -0.06 -0.01 -0.01 0.00 0.00 8 1 0.07 -0.02 -0.05 0.08 -0.02 -0.02 0.28 -0.06 -0.08 9 1 -0.16 0.03 0.06 -0.16 0.00 0.07 -0.58 0.07 0.15 10 1 -0.46 -0.06 -0.13 0.39 0.01 0.18 -0.08 0.02 -0.08 11 1 -0.46 -0.06 -0.13 -0.39 -0.01 -0.18 0.08 -0.02 0.08 12 1 -0.16 0.03 0.06 0.16 0.00 -0.07 0.58 -0.07 -0.15 13 1 0.07 -0.02 -0.05 -0.08 0.02 0.02 -0.28 0.06 0.08 14 1 -0.05 0.07 0.06 -0.05 0.06 0.01 0.01 0.00 0.00 15 1 -0.44 -0.03 -0.11 -0.47 0.04 -0.21 0.14 -0.02 0.08 16 1 -0.44 -0.03 -0.11 0.47 -0.04 0.21 -0.14 0.02 -0.08 25 26 27 A A A Frequencies -- 1361.6518 1389.3577 1494.0750 Red. masses -- 1.2242 1.3291 1.1762 Frc consts -- 1.3373 1.5116 1.5469 IR Inten -- 1.4740 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.01 -0.01 0.00 0.00 0.01 -0.02 0.00 2 6 0.01 -0.05 -0.01 0.01 0.00 -0.01 0.08 -0.01 -0.02 3 6 0.02 -0.02 0.01 0.11 0.03 0.02 -0.02 0.01 -0.01 4 6 0.02 -0.02 0.01 -0.11 -0.03 -0.02 0.02 -0.01 0.01 5 6 0.01 -0.05 -0.01 -0.01 0.00 0.01 -0.08 0.01 0.02 6 6 -0.03 0.07 0.01 0.01 0.00 0.00 -0.01 0.02 0.00 7 1 -0.03 0.05 0.02 0.04 -0.07 -0.04 0.23 -0.42 -0.08 8 1 -0.29 0.06 0.08 0.06 0.00 0.01 0.41 0.03 -0.11 9 1 0.56 -0.06 -0.15 0.05 0.00 0.00 0.18 0.02 -0.06 10 1 -0.19 -0.05 -0.02 0.48 0.02 0.24 -0.06 0.00 -0.14 11 1 -0.19 -0.05 -0.02 -0.48 -0.02 -0.24 0.06 0.00 0.14 12 1 0.56 -0.06 -0.15 -0.05 0.00 0.00 -0.18 -0.02 0.06 13 1 -0.29 0.06 0.08 -0.06 0.00 -0.01 -0.41 -0.03 0.11 14 1 -0.03 0.05 0.02 -0.04 0.07 0.04 -0.23 0.42 0.08 15 1 -0.07 -0.01 -0.03 0.40 -0.02 0.14 0.04 0.14 -0.03 16 1 -0.07 -0.01 -0.03 -0.40 0.02 -0.14 -0.04 -0.14 0.03 28 29 30 A A A Frequencies -- 1497.7987 1528.0483 1541.0734 Red. masses -- 1.1823 1.1007 1.1014 Frc consts -- 1.5627 1.5143 1.5411 IR Inten -- 2.4234 0.0000 8.5335 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.07 -0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 3 6 -0.03 0.01 0.00 0.03 0.04 -0.04 0.02 0.04 -0.05 4 6 -0.03 0.01 0.00 -0.03 -0.04 0.04 0.02 0.04 -0.05 5 6 0.07 -0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 6 6 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 7 1 -0.23 0.43 0.08 -0.05 0.10 0.02 0.03 -0.05 -0.02 8 1 -0.41 -0.03 0.11 -0.10 -0.01 0.02 0.06 0.00 -0.01 9 1 -0.20 -0.02 0.06 -0.03 0.00 -0.01 0.01 0.00 0.02 10 1 0.08 0.01 0.07 0.20 0.01 -0.45 -0.15 -0.01 0.47 11 1 0.08 0.01 0.07 -0.20 -0.01 0.45 -0.15 -0.01 0.47 12 1 -0.20 -0.02 0.06 0.03 0.00 0.01 0.01 0.00 0.02 13 1 -0.41 -0.03 0.11 0.10 0.01 -0.02 0.06 0.00 -0.01 14 1 -0.23 0.43 0.08 0.05 -0.10 -0.02 0.03 -0.05 -0.02 15 1 -0.02 -0.09 0.03 0.02 0.47 -0.10 0.01 -0.48 0.10 16 1 -0.02 -0.09 0.03 -0.02 -0.47 0.10 0.01 -0.48 0.10 31 32 33 A A A Frequencies -- 1724.7504 1728.2237 3016.8209 Red. masses -- 4.3719 4.4474 1.0599 Frc consts -- 7.6625 7.8264 5.6834 IR Inten -- 0.0000 19.4970 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.12 -0.06 -0.22 0.12 0.06 0.00 0.00 0.00 2 6 -0.26 0.10 0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 3 6 0.03 -0.01 -0.01 -0.05 0.01 0.01 -0.01 -0.01 0.04 4 6 -0.03 0.01 0.01 -0.05 0.01 0.01 0.01 0.01 -0.04 5 6 0.26 -0.10 -0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 6 6 -0.22 0.12 0.06 -0.22 0.12 0.06 0.00 0.00 0.00 7 1 -0.02 -0.33 0.00 -0.03 -0.32 0.00 0.00 0.00 0.00 8 1 0.31 0.18 -0.08 0.31 0.18 -0.07 0.00 0.01 0.00 9 1 -0.24 -0.14 0.06 -0.25 -0.14 0.06 0.00 -0.01 0.00 10 1 0.10 0.01 -0.02 0.13 0.02 0.00 0.04 -0.33 -0.03 11 1 -0.10 -0.01 0.02 0.13 0.02 0.00 -0.04 0.33 0.03 12 1 0.24 0.14 -0.06 -0.25 -0.14 0.06 0.00 0.01 0.00 13 1 -0.31 -0.18 0.08 0.31 0.18 -0.07 0.00 -0.01 0.00 14 1 0.02 0.33 0.00 -0.03 -0.32 0.00 0.00 0.00 0.00 15 1 -0.11 -0.04 -0.01 -0.08 -0.04 0.01 -0.18 0.16 0.57 16 1 0.11 0.04 0.01 -0.08 -0.04 0.01 0.18 -0.16 -0.57 34 35 36 A A A Frequencies -- 3026.9579 3057.3011 3080.1046 Red. masses -- 1.0598 1.0966 1.1015 Frc consts -- 5.7212 6.0393 6.1569 IR Inten -- 59.1468 0.0000 36.4681 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 6 -0.01 -0.02 0.04 -0.01 0.06 0.03 0.01 -0.05 -0.03 4 6 -0.01 -0.02 0.04 0.01 -0.06 -0.03 0.01 -0.05 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.13 -0.01 10 1 -0.04 0.39 0.03 -0.06 0.62 0.02 -0.06 0.57 0.01 11 1 -0.04 0.39 0.03 0.06 -0.62 -0.02 -0.06 0.57 0.01 12 1 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 -0.13 -0.01 13 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 1 0.17 -0.15 -0.54 -0.10 0.07 0.31 -0.11 0.08 0.36 16 1 0.17 -0.15 -0.54 0.10 -0.07 -0.31 -0.11 0.08 0.36 37 38 39 A A A Frequencies -- 3137.1886 3138.5003 3158.2707 Red. masses -- 1.0825 1.0824 1.0689 Frc consts -- 6.2773 6.2820 6.2818 IR Inten -- 0.0000 60.0001 13.7856 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 -0.01 2 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 -0.01 7 1 0.16 0.09 -0.04 -0.16 -0.09 0.04 -0.33 -0.20 0.08 8 1 0.00 -0.10 -0.01 0.00 0.10 0.01 -0.01 0.54 0.03 9 1 0.00 -0.67 -0.03 0.00 0.66 0.03 0.00 -0.18 -0.01 10 1 0.00 -0.05 0.00 -0.01 0.11 0.00 0.00 -0.01 0.00 11 1 0.00 0.05 0.00 -0.01 0.11 0.00 0.00 -0.01 0.00 12 1 0.00 0.67 0.03 0.00 0.66 0.03 0.00 -0.19 -0.01 13 1 0.00 0.10 0.01 0.00 0.10 0.01 -0.01 0.55 0.03 14 1 -0.16 -0.09 0.04 -0.16 -0.09 0.04 -0.34 -0.21 0.08 15 1 0.01 -0.01 -0.04 -0.02 0.01 0.06 0.01 0.00 -0.01 16 1 -0.01 0.01 0.04 -0.02 0.01 0.06 0.01 0.00 -0.01 40 41 42 A A A Frequencies -- 3158.4839 3243.0682 3243.1130 Red. masses -- 1.0689 1.1140 1.1140 Frc consts -- 6.2829 6.9029 6.9032 IR Inten -- 0.0013 0.0122 56.3309 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.01 0.04 0.06 -0.01 -0.04 -0.06 0.01 2 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 -0.04 0.03 0.01 -0.04 -0.06 0.01 -0.04 -0.06 0.01 7 1 0.34 0.21 -0.08 0.47 0.26 -0.11 0.48 0.27 -0.11 8 1 0.01 -0.55 -0.03 -0.02 0.42 0.03 -0.02 0.43 0.03 9 1 0.00 0.19 0.01 0.00 0.08 0.00 0.00 0.09 0.00 10 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.00 -0.18 -0.01 0.00 -0.09 0.00 0.00 0.08 0.00 13 1 -0.01 0.54 0.03 0.02 -0.43 -0.03 -0.02 0.42 0.03 14 1 -0.33 -0.20 0.08 -0.48 -0.27 0.11 0.46 0.26 -0.11 15 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 111.266401359.736981380.85213 X 0.99998 -0.00358 -0.00546 Y 0.00352 0.99994 -0.01024 Z 0.00549 0.01022 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.77844 0.06370 0.06272 Rotational constants (GHZ): 16.22000 1.32727 1.30698 Zero-point vibrational energy 376628.9 (Joules/Mol) 90.01646 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.69 114.45 167.33 322.59 510.74 (Kelvin) 579.74 678.37 910.80 978.45 1160.39 1362.52 1376.08 1403.44 1406.27 1462.96 1490.00 1506.70 1520.71 1565.55 1757.40 1820.58 1901.71 1918.96 1955.16 1959.11 1998.97 2149.64 2155.00 2198.52 2217.26 2481.53 2486.53 4340.53 4355.11 4398.77 4431.58 4513.71 4515.60 4544.04 4544.35 4666.05 4666.11 Zero-point correction= 0.143450 (Hartree/Particle) Thermal correction to Energy= 0.150743 Thermal correction to Enthalpy= 0.151687 Thermal correction to Gibbs Free Energy= 0.111833 Sum of electronic and zero-point Energies= -234.416255 Sum of electronic and thermal Energies= -234.408963 Sum of electronic and thermal Enthalpies= -234.408019 Sum of electronic and thermal Free Energies= -234.447872 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.592 25.087 83.879 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.838 Vibrational 92.815 19.125 17.912 Vibration 1 0.598 1.968 4.115 Vibration 2 0.600 1.963 3.902 Vibration 3 0.608 1.936 3.161 Vibration 4 0.649 1.804 1.925 Vibration 5 0.731 1.565 1.144 Vibration 6 0.768 1.464 0.952 Vibration 7 0.828 1.313 0.733 Q Log10(Q) Ln(Q) Total Bot 0.363416D-51 -51.439596 -118.444047 Total V=0 0.349018D+15 14.542848 33.486146 Vib (Bot) 0.759937D-64 -64.119223 -147.639966 Vib (Bot) 1 0.288918D+01 0.460775 1.060973 Vib (Bot) 2 0.258915D+01 0.413158 0.951331 Vib (Bot) 3 0.175861D+01 0.245170 0.564524 Vib (Bot) 4 0.880636D+00 -0.055204 -0.127111 Vib (Bot) 5 0.518054D+00 -0.285625 -0.657676 Vib (Bot) 6 0.441387D+00 -0.355181 -0.817834 Vib (Bot) 7 0.357294D+00 -0.446974 -1.029196 Vib (V=0) 0.729830D+02 1.863221 4.290226 Vib (V=0) 1 0.343213D+01 0.535563 1.233180 Vib (V=0) 2 0.313699D+01 0.496513 1.143264 Vib (V=0) 3 0.232831D+01 0.367041 0.845142 Vib (V=0) 4 0.151268D+01 0.179747 0.413882 Vib (V=0) 5 0.121999D+01 0.086355 0.198839 Vib (V=0) 6 0.116695D+01 0.067052 0.154393 Vib (V=0) 7 0.111454D+01 0.047096 0.108442 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.163617D+06 5.213829 12.005286 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047669 -0.000009818 0.000002887 2 6 -0.000104785 -0.000031338 0.000062139 3 6 0.000095586 0.000072990 -0.000091391 4 6 -0.000095118 -0.000073042 0.000092271 5 6 0.000103486 0.000031431 -0.000062829 6 6 -0.000046755 0.000010239 -0.000003234 7 1 0.000017792 -0.000009585 0.000004780 8 1 0.000013363 -0.000001898 0.000005246 9 1 -0.000026948 -0.000006871 0.000017060 10 1 0.000008549 0.000025746 -0.000016484 11 1 -0.000008673 -0.000025178 0.000016494 12 1 0.000027024 0.000006652 -0.000016935 13 1 -0.000013373 0.000001319 -0.000005115 14 1 -0.000017905 0.000009647 -0.000004587 15 1 0.000003812 0.000007503 -0.000020811 16 1 -0.000003722 -0.000007800 0.000020509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104785 RMS 0.000042880 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 0.00065 0.00123 0.00369 0.01179 Eigenvalues --- 0.01305 0.01505 0.02923 0.03047 0.03588 Eigenvalues --- 0.04777 0.05043 0.06271 0.06389 0.06893 Eigenvalues --- 0.07833 0.08484 0.09135 0.09169 0.12016 Eigenvalues --- 0.13600 0.14659 0.15808 0.17911 0.18006 Eigenvalues --- 0.21114 0.22416 0.24476 0.31157 0.43135 Eigenvalues --- 0.51056 0.57969 0.58221 0.68742 0.74362 Eigenvalues --- 0.81376 0.82267 0.83791 0.95183 0.96568 Eigenvalues --- 1.48418 1.48444 Angle between quadratic step and forces= 65.95 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000001 0.000000 0.000011 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.68479 0.00005 0.00000 -0.00009 -0.00009 -5.68488 Y1 0.38350 -0.00001 0.00000 -0.00002 -0.00002 0.38347 Z1 0.28493 0.00000 0.00000 0.00007 0.00014 0.28506 X2 -3.56043 -0.00010 0.00000 -0.00011 -0.00011 -3.56054 Y2 -0.83700 -0.00003 0.00000 -0.00004 -0.00004 -0.83703 Z2 -0.34184 0.00006 0.00000 0.00027 0.00031 -0.34153 X3 -1.06487 0.00010 0.00000 0.00009 0.00008 -1.06479 Y3 0.40427 0.00007 0.00000 0.00016 0.00016 0.40443 Z3 -0.92814 -0.00009 0.00000 -0.00005 -0.00003 -0.92817 X4 1.06487 -0.00010 0.00000 -0.00009 -0.00008 1.06479 Y4 -0.40426 -0.00007 0.00000 -0.00017 -0.00017 -0.40443 Z4 0.92815 0.00009 0.00000 0.00003 0.00002 0.92817 X5 3.56044 0.00010 0.00000 0.00010 0.00010 3.56054 Y5 0.83700 0.00003 0.00000 0.00003 0.00003 0.83703 Z5 0.34187 -0.00006 0.00000 -0.00030 -0.00034 0.34153 X6 5.68478 -0.00005 0.00000 0.00010 0.00010 5.68488 Y6 -0.38350 0.00001 0.00000 0.00003 0.00003 -0.38348 Z6 -0.28496 0.00000 0.00000 -0.00004 -0.00011 -0.28507 X7 7.42971 0.00002 0.00000 0.00034 0.00033 7.43004 Y7 0.61361 -0.00001 0.00000 -0.00023 -0.00023 0.61338 Z7 -0.70014 0.00000 0.00000 0.00019 0.00010 -0.70004 X8 5.75876 0.00001 0.00000 0.00029 0.00028 5.75904 Y8 -2.43462 0.00000 0.00000 0.00000 0.00000 -2.43462 Z8 -0.39953 0.00001 0.00000 0.00041 0.00034 -0.39919 X9 3.57242 -0.00003 0.00000 -0.00045 -0.00044 3.57197 Y9 2.89801 -0.00001 0.00000 0.00000 0.00000 2.89801 Z9 0.43158 0.00002 0.00000 -0.00005 -0.00009 0.43148 X10 1.27600 0.00001 0.00000 0.00007 0.00008 1.27608 Y10 -2.46896 0.00003 0.00000 -0.00005 -0.00005 -2.46902 Z10 0.88077 -0.00002 0.00000 -0.00039 -0.00041 0.88037 X11 -1.27600 -0.00001 0.00000 -0.00007 -0.00008 -1.27608 Y11 2.46897 -0.00003 0.00000 0.00005 0.00005 2.46902 Z11 -0.88076 0.00002 0.00000 0.00038 0.00039 -0.88037 X12 -3.57238 0.00003 0.00000 0.00041 0.00041 -3.57197 Y12 -2.89801 0.00001 0.00000 0.00000 0.00000 -2.89801 Z12 -0.43150 -0.00002 0.00000 -0.00002 0.00002 -0.43148 X13 -5.75880 -0.00001 0.00000 -0.00025 -0.00024 -5.75904 Y13 2.43462 0.00000 0.00000 0.00000 0.00000 2.43462 Z13 0.39944 -0.00001 0.00000 -0.00031 -0.00025 0.39918 X14 -7.42972 -0.00002 0.00000 -0.00034 -0.00033 -7.43005 Y14 -0.61363 0.00001 0.00000 0.00025 0.00025 -0.61338 Z14 0.70011 0.00000 0.00000 -0.00015 -0.00007 0.70004 X15 0.46318 0.00000 0.00000 0.00008 0.00011 0.46329 Y15 0.09100 0.00001 0.00000 -0.00007 -0.00007 0.09093 Z15 2.85584 -0.00002 0.00000 -0.00003 -0.00004 2.85581 X16 -0.46318 0.00000 0.00000 -0.00008 -0.00011 -0.46329 Y16 -0.09099 -0.00001 0.00000 0.00007 0.00006 -0.09093 Z16 -2.85583 0.00002 0.00000 0.00002 0.00002 -2.85581 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000443 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-8.136612D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-118|Freq|RB3LYP|6-31G|C6H10|SM1712|13-Oct-2 015|0||# freq b3lyp/6-31g geom=connectivity integral=grid=ultrafine||T itle Card Required||0,1|C,-3.008262,0.202937,0.150776|C,-1.884098,-0.4 42919,-0.180895|C,-0.563505,0.213931,-0.491149|C,0.563507,-0.213927,0. 491156|C,1.884104,0.44292,0.180909|C,3.008255,-0.202941,-0.150794|H,3. 931633,0.324707,-0.3705|H,3.047404,-1.288347,-0.211421|H,1.890441,1.53 3559,0.22838|H,0.675232,-1.306519,0.466086|H,-0.675231,1.306522,-0.466 08|H,-1.890424,-1.533559,-0.22834|H,-3.047426,1.288345,0.211372|H,-3.9 31636,-0.324718,0.370481|H,0.245102,0.048156,1.511247|H,-0.245102,-0.0 48152,-1.51124||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5597056|RMS D=2.932e-009|RMSF=4.288e-005|ZeroPoint=0.1434504|Thermal=0.1507427|Dip ole=0.0000003,0.0000009,-0.0000027|DipoleDeriv=-0.1480969,0.0663752,-0 .073105,0.0385122,0.1064664,-0.0054282,-0.0529955,0.0058711,-0.3225865 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Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 12:42:32 2015.