Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5660. 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 26-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lh2313\Desktop\anti2_opt631_lh2313_freq.chk 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; ------------------------ anti2_opt631_lh2313_freq ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.00826 -0.20294 -0.15079 H -3.04742 -1.28834 -0.2114 H -3.93163 0.32472 -0.3705 C -1.8841 0.44292 0.18091 H -1.89043 1.53356 0.22836 C -0.56351 -0.21393 0.49116 H -0.2451 0.04815 1.51124 H -0.67523 -1.30652 0.46608 C 0.56351 0.21393 -0.49116 H 0.67523 1.30652 -0.46608 H 0.24509 -0.04815 -1.51124 C 1.8841 -0.44292 -0.18091 H 1.89043 -1.53356 -0.22837 C 3.00826 0.20294 0.15079 H 3.04742 1.28834 0.2114 H 3.93163 -0.32472 0.37049 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 -3.008260 -0.202937 -0.150786 2 1 0 -3.047421 -1.288344 -0.211395 3 1 0 -3.931633 0.324716 -0.370499 4 6 0 -1.884101 0.442918 0.180905 5 1 0 -1.890428 1.533557 0.228361 6 6 0 -0.563506 -0.213931 0.491158 7 1 0 -0.245095 0.048154 1.511244 8 1 0 -0.675228 -1.306522 0.466083 9 6 0 0.563506 0.213931 -0.491158 10 1 0 0.675227 1.306522 -0.466082 11 1 0 0.245095 -0.048154 -1.511244 12 6 0 1.884102 -0.442918 -0.180906 13 1 0 1.890430 -1.533557 -0.228370 14 6 0 3.008260 0.202937 0.150787 15 1 0 3.047420 1.288344 0.211399 16 1 0 3.931635 -0.324716 0.370494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087803 0.000000 3 H 1.085961 1.846378 0.000000 4 C 1.338238 2.122376 2.123771 0.000000 5 H 2.099694 3.081420 2.446722 1.091690 0.000000 6 C 2.527654 2.796029 3.518078 1.507209 2.209864 7 H 3.234265 3.550598 4.148254 2.147553 2.561120 8 H 2.653575 2.467104 3.736975 2.145517 3.098269 9 C 3.612083 3.920955 4.498122 2.548506 2.877658 10 H 3.993238 4.544920 4.711289 2.777511 2.667655 11 H 3.529748 3.750778 4.345732 2.763693 3.176240 12 C 4.898336 5.003558 5.869240 3.887797 4.280307 13 H 5.076784 4.943965 6.113084 4.280309 4.889855 14 C 6.037730 6.247108 6.960509 4.898336 5.076782 15 H 6.247108 6.630623 7.069255 5.003557 4.943962 16 H 6.960510 7.069257 7.924760 5.869241 6.113084 6 7 8 9 10 6 C 0.000000 7 H 1.100295 0.000000 8 H 1.098574 1.764235 0.000000 9 C 1.555045 2.165856 2.182326 0.000000 10 H 2.182326 2.517995 3.085556 1.098574 0.000000 11 H 2.165856 3.063494 2.517996 1.100296 1.764235 12 C 2.548507 2.763693 2.777512 1.507209 2.145517 13 H 2.877661 3.176245 2.667660 2.209864 3.098269 14 C 3.612083 3.529748 3.993239 2.527654 2.653576 15 H 3.920955 3.750777 4.544921 2.796029 2.467106 16 H 4.498124 4.345735 4.711291 3.518078 3.736975 11 12 13 14 15 11 H 0.000000 12 C 2.147553 0.000000 13 H 2.561116 1.091690 0.000000 14 C 3.234266 1.338238 2.099694 0.000000 15 H 3.550599 2.122376 3.081420 1.087803 0.000000 16 H 4.148253 2.123771 2.446722 1.085961 1.846377 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 -3.008260 -0.202937 -0.150786 2 1 0 -3.047421 -1.288344 -0.211395 3 1 0 -3.931633 0.324716 -0.370499 4 6 0 -1.884101 0.442918 0.180905 5 1 0 -1.890428 1.533557 0.228361 6 6 0 -0.563506 -0.213931 0.491158 7 1 0 -0.245095 0.048154 1.511244 8 1 0 -0.675228 -1.306522 0.466083 9 6 0 0.563506 0.213931 -0.491158 10 1 0 0.675227 1.306522 -0.466082 11 1 0 0.245095 -0.048154 -1.511244 12 6 0 1.884102 -0.442918 -0.180906 13 1 0 1.890430 -1.533557 -0.228370 14 6 0 3.008260 0.202937 0.150787 15 1 0 3.047420 1.288344 0.211399 16 1 0 3.931635 -0.324716 0.370494 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2199268 1.3272708 1.3069758 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 210.9944960251 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) = -234.559705592 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. 8 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= 3.60D-15 8.92D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 250 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 -0.38156 -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 0.15754 0.18697 0.18726 Alpha virt. eigenvalues -- 0.19154 0.20511 0.24126 0.29709 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 0.71126 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 1.23455 1.36525 1.37192 1.41496 Alpha virt. eigenvalues -- 1.61969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999680 0.374874 0.365961 0.648070 -0.045469 -0.038250 2 H 0.374874 0.585066 -0.041579 -0.040186 0.005558 -0.011369 3 H 0.365961 -0.041579 0.581274 -0.026326 -0.007380 0.004762 4 C 0.648070 -0.040186 -0.026326 4.860327 0.370679 0.346884 5 H -0.045469 0.005558 -0.007380 0.370679 0.609012 -0.053852 6 C -0.038250 -0.011369 0.004762 0.346884 -0.053852 5.139061 7 H 0.000859 0.000182 -0.000208 -0.036541 -0.002145 0.366611 8 H -0.005178 0.006146 0.000114 -0.044649 0.005020 0.374506 9 C -0.001162 0.000189 -0.000107 -0.043396 -0.002136 0.303387 10 H 0.000086 0.000016 0.000008 -0.001581 0.003890 -0.041861 11 H 0.001682 0.000071 -0.000053 0.000633 -0.000237 -0.046741 12 C -0.000072 -0.000004 0.000002 0.004858 0.000060 -0.043396 13 H 0.000001 -0.000001 0.000000 0.000060 0.000004 -0.002136 14 C 0.000000 0.000000 0.000000 -0.000072 0.000001 -0.001162 15 H 0.000000 0.000000 0.000000 -0.000004 -0.000001 0.000189 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000107 7 8 9 10 11 12 1 C 0.000859 -0.005178 -0.001162 0.000086 0.001682 -0.000072 2 H 0.000182 0.006146 0.000189 0.000016 0.000071 -0.000004 3 H -0.000208 0.000114 -0.000107 0.000008 -0.000053 0.000002 4 C -0.036541 -0.044649 -0.043396 -0.001581 0.000633 0.004858 5 H -0.002145 0.005020 -0.002136 0.003890 -0.000237 0.000060 6 C 0.366611 0.374506 0.303387 -0.041861 -0.046741 -0.043396 7 H 0.606963 -0.036578 -0.046741 -0.004790 0.006206 0.000633 8 H -0.036578 0.608858 -0.041861 0.005277 -0.004790 -0.001581 9 C -0.046741 -0.041861 5.139061 0.374506 0.366611 0.346884 10 H -0.004790 0.005277 0.374506 0.608858 -0.036578 -0.044649 11 H 0.006206 -0.004790 0.366611 -0.036578 0.606963 -0.036541 12 C 0.000633 -0.001581 0.346884 -0.044649 -0.036541 4.860327 13 H -0.000237 0.003890 -0.053852 0.005020 -0.002145 0.370679 14 C 0.001682 0.000086 -0.038250 -0.005178 0.000859 0.648070 15 H 0.000071 0.000016 -0.011369 0.006146 0.000182 -0.040186 16 H -0.000053 0.000008 0.004762 0.000114 -0.000208 -0.026326 13 14 15 16 1 C 0.000001 0.000000 0.000000 0.000000 2 H -0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000060 -0.000072 -0.000004 0.000002 5 H 0.000004 0.000001 -0.000001 0.000000 6 C -0.002136 -0.001162 0.000189 -0.000107 7 H -0.000237 0.001682 0.000071 -0.000053 8 H 0.003890 0.000086 0.000016 0.000008 9 C -0.053852 -0.038250 -0.011369 0.004762 10 H 0.005020 -0.005178 0.006146 0.000114 11 H -0.002145 0.000859 0.000182 -0.000208 12 C 0.370679 0.648070 -0.040186 -0.026326 13 H 0.609012 -0.045469 0.005558 -0.007380 14 C -0.045469 4.999680 0.374874 0.365961 15 H 0.005558 0.374874 0.585066 -0.041579 16 H -0.007380 0.365961 -0.041579 0.581274 Mulliken charges: 1 1 C -0.301082 2 H 0.121036 3 H 0.123531 4 C -0.038758 5 H 0.116996 6 C -0.296525 7 H 0.144086 8 H 0.130716 9 C -0.296526 10 H 0.130716 11 H 0.144086 12 C -0.038758 13 H 0.116996 14 C -0.301082 15 H 0.121036 16 H 0.123531 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056515 4 C 0.078239 6 C -0.021723 9 C -0.021724 12 C 0.078239 14 C -0.056515 APT charges: 1 1 C -0.121406 2 H 0.025758 3 H 0.019636 4 C 0.064181 5 H -0.006322 6 C 0.085225 7 H -0.034368 8 H -0.032704 9 C 0.085225 10 H -0.032704 11 H -0.034368 12 C 0.064181 13 H -0.006322 14 C -0.121406 15 H 0.025758 16 H 0.019636 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.076012 4 C 0.057859 6 C 0.018153 9 C 0.018153 12 C 0.057859 14 C -0.076012 Electronic spatial extent (au): = 931.2128 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= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1048.5696 YYYY= -100.9522 ZZZZ= -84.2847 XXXY= -7.5748 XXXZ= 27.8816 YYYX= 1.1492 YYYZ= 1.0139 ZZZX= -0.2692 ZZZY= 0.8146 XXYY= -188.7690 XXZZ= -218.0837 YYZZ= -33.5344 XXYZ= 0.3933 YYXZ= 0.4917 ZZXY= -0.0231 N-N= 2.109944960251D+02 E-N=-9.647284681068D+02 KE= 2.331488335373D+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 -0.0004 -0.0004 0.7146 2.2122 10.9403 Low frequencies --- 71.3744 79.5479 116.3041 Diagonal vibrational polarizability: 1.6097088 1.0345443 4.6441125 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 -- 71.3744 79.5479 116.3037 Red. masses -- 2.7020 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 1 -0.11 -0.03 0.45 -0.18 0.19 -0.11 0.23 -0.01 -0.27 3 1 -0.07 -0.02 0.25 0.02 0.32 0.11 0.10 -0.06 -0.12 4 6 0.02 0.00 -0.10 0.05 0.00 0.05 0.03 0.03 0.13 5 1 0.08 0.01 -0.32 0.18 -0.01 0.18 -0.06 0.02 0.29 6 6 0.03 0.01 -0.13 -0.01 -0.18 -0.06 0.06 0.08 0.11 7 1 0.05 0.02 -0.13 0.05 -0.30 -0.05 0.18 0.25 0.02 8 1 0.04 0.01 -0.11 -0.11 -0.17 -0.16 0.06 0.08 0.29 9 6 0.03 0.01 -0.13 -0.01 -0.18 -0.06 -0.06 -0.08 -0.11 10 1 0.04 0.01 -0.11 -0.11 -0.17 -0.16 -0.06 -0.08 -0.29 11 1 0.05 0.02 -0.13 0.05 -0.30 -0.05 -0.18 -0.25 -0.02 12 6 0.02 0.00 -0.10 0.05 0.00 0.05 -0.03 -0.03 -0.13 13 1 0.08 0.01 -0.32 0.18 -0.01 0.18 0.06 -0.02 -0.29 14 6 -0.06 -0.02 0.21 -0.04 0.18 0.01 -0.12 0.01 0.10 15 1 -0.11 -0.03 0.45 -0.18 0.19 -0.11 -0.23 0.01 0.27 16 1 -0.07 -0.02 0.25 0.02 0.32 0.11 -0.10 0.06 0.12 4 5 6 A A A Frequencies -- 224.2137 354.9808 402.9387 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 1 0.17 -0.04 -0.27 0.12 -0.01 0.27 0.38 -0.06 -0.02 3 1 -0.08 -0.12 0.26 0.21 0.00 -0.18 -0.08 -0.30 0.13 4 6 -0.04 0.01 0.10 0.17 0.00 -0.04 -0.03 0.15 -0.01 5 1 -0.17 0.00 0.41 0.30 0.01 -0.28 -0.12 0.14 0.10 6 6 0.02 0.05 -0.13 0.07 -0.08 0.00 -0.06 0.04 -0.08 7 1 0.10 -0.04 -0.13 0.11 -0.22 0.02 -0.09 -0.17 -0.01 8 1 0.03 0.05 -0.21 0.06 -0.08 -0.16 -0.23 0.06 -0.23 9 6 0.02 0.05 -0.13 -0.07 0.08 0.00 0.06 -0.04 0.08 10 1 0.03 0.05 -0.21 -0.06 0.08 0.16 0.23 -0.06 0.23 11 1 0.10 -0.04 -0.13 -0.11 0.22 -0.02 0.09 0.17 0.01 12 6 -0.04 0.01 0.10 -0.17 0.00 0.04 0.03 -0.15 0.01 13 1 -0.17 0.00 0.41 -0.30 -0.01 0.28 0.12 -0.14 -0.10 14 6 0.01 -0.05 0.03 -0.17 0.00 -0.02 -0.08 0.05 -0.03 15 1 0.17 -0.04 -0.27 -0.12 0.01 -0.27 -0.38 0.06 0.02 16 1 -0.08 -0.12 0.26 -0.21 0.00 0.18 0.08 0.30 -0.13 7 8 9 A A A Frequencies -- 471.4914 633.0397 680.0555 Red. masses -- 1.9519 1.5448 1.4706 Frc consts -- 0.2557 0.3647 0.4007 IR Inten -- 2.6691 0.0000 25.0067 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 1 -0.33 0.05 -0.18 0.05 0.03 -0.31 0.14 0.02 -0.28 3 1 0.00 0.25 0.12 -0.05 0.06 0.50 -0.13 -0.06 0.48 4 6 0.00 -0.13 0.00 0.08 -0.04 -0.11 0.04 0.02 -0.12 5 1 -0.03 -0.13 0.09 0.03 -0.05 0.22 -0.01 0.01 0.20 6 6 0.10 0.06 0.01 0.03 0.01 -0.04 -0.03 -0.03 0.05 7 1 0.06 0.28 -0.03 -0.08 0.19 -0.05 -0.17 0.13 0.05 8 1 0.30 0.04 0.19 0.11 0.00 0.11 -0.06 -0.03 0.20 9 6 0.10 0.06 0.01 -0.03 -0.01 0.04 -0.03 -0.03 0.05 10 1 0.30 0.04 0.19 -0.11 0.00 -0.11 -0.06 -0.03 0.20 11 1 0.06 0.28 -0.03 0.08 -0.19 0.05 -0.17 0.13 0.05 12 6 0.00 -0.13 0.00 -0.08 0.04 0.11 0.04 0.02 -0.12 13 1 -0.03 -0.13 0.09 -0.03 0.05 -0.22 -0.01 0.01 0.20 14 6 -0.10 0.03 -0.02 -0.03 -0.01 -0.03 0.01 0.01 0.02 15 1 -0.33 0.05 -0.18 -0.05 -0.03 0.31 0.14 0.02 -0.28 16 1 0.00 0.25 0.12 0.05 -0.06 -0.50 -0.13 -0.06 0.48 10 11 12 A A A Frequencies -- 806.5056 946.9957 956.4231 Red. masses -- 1.2220 2.3252 1.5519 Frc consts -- 0.4683 1.2286 0.8364 IR Inten -- 5.0250 0.4555 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 1 0.10 0.01 0.05 0.29 0.01 0.06 -0.35 -0.02 -0.11 3 1 0.01 -0.05 -0.11 -0.34 -0.38 -0.10 0.29 0.34 -0.06 4 6 0.00 0.01 0.04 -0.07 0.08 -0.02 0.02 -0.03 0.03 5 1 0.09 0.01 0.00 0.04 0.08 0.01 -0.22 -0.03 -0.06 6 6 -0.04 -0.05 -0.06 0.16 -0.08 0.04 -0.01 0.11 -0.07 7 1 0.16 0.41 -0.23 0.19 -0.07 0.03 0.00 -0.07 -0.02 8 1 -0.05 -0.05 0.45 0.17 -0.08 0.06 -0.18 0.13 -0.17 9 6 -0.04 -0.05 -0.06 0.16 -0.08 0.04 0.01 -0.11 0.07 10 1 -0.05 -0.05 0.45 0.17 -0.08 0.06 0.18 -0.13 0.17 11 1 0.16 0.41 -0.23 0.19 -0.07 0.03 0.00 0.07 0.02 12 6 0.00 0.01 0.04 -0.07 0.08 -0.02 -0.02 0.03 -0.03 13 1 0.09 0.01 0.00 0.04 0.08 0.01 0.22 0.03 0.06 14 6 0.02 0.01 0.00 -0.11 0.03 -0.03 -0.05 0.05 -0.03 15 1 0.10 0.01 0.05 0.29 0.01 0.06 0.35 0.02 0.11 16 1 0.01 -0.05 -0.11 -0.34 -0.38 -0.10 -0.29 -0.34 0.06 13 14 15 A A A Frequencies -- 975.4436 977.4110 1016.8025 Red. masses -- 1.3189 1.3373 1.8253 Frc consts -- 0.7394 0.7527 1.1119 IR Inten -- 0.0000 103.6978 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 1 0.18 0.03 -0.46 -0.13 -0.02 0.51 -0.01 0.00 0.28 3 1 0.09 -0.02 -0.47 -0.12 -0.03 0.44 0.12 0.05 -0.12 4 6 0.01 0.00 -0.02 -0.01 0.00 0.03 0.03 -0.04 0.04 5 1 0.07 0.00 -0.01 -0.01 0.00 0.04 0.12 -0.06 0.28 6 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.16 -0.03 -0.05 7 1 -0.05 0.06 -0.02 0.02 0.01 -0.01 -0.36 0.28 -0.06 8 1 0.04 -0.02 0.06 0.00 0.00 0.01 -0.04 -0.05 0.21 9 6 0.01 0.02 0.01 0.00 0.00 0.00 0.16 0.03 0.05 10 1 -0.04 0.02 -0.06 0.00 0.00 0.01 0.04 0.05 -0.21 11 1 0.05 -0.06 0.02 0.02 0.01 -0.01 0.36 -0.28 0.06 12 6 -0.01 0.00 0.02 -0.01 0.00 0.03 -0.03 0.04 -0.04 13 1 -0.07 0.00 0.01 -0.01 0.00 0.04 -0.12 0.06 -0.28 14 6 0.03 0.00 -0.11 0.03 0.01 -0.11 -0.06 -0.01 0.00 15 1 -0.18 -0.03 0.46 -0.13 -0.02 0.51 0.01 0.00 -0.28 16 1 -0.09 0.02 0.47 -0.12 -0.03 0.44 -0.12 -0.05 0.12 16 17 18 A A A Frequencies -- 1035.5936 1047.2071 1056.9485 Red. masses -- 2.3570 1.1062 1.4124 Frc consts -- 1.4893 0.7148 0.9296 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 1 -0.06 0.00 -0.30 0.02 0.01 -0.30 -0.10 -0.02 0.20 3 1 0.05 0.12 0.26 -0.05 0.02 0.27 0.06 0.02 -0.21 4 6 0.02 0.00 -0.02 -0.02 0.01 0.06 0.02 0.02 -0.10 5 1 0.00 0.00 -0.25 0.08 0.03 -0.55 -0.22 -0.01 0.55 6 6 -0.14 -0.05 0.19 0.01 0.00 0.00 0.02 0.00 0.08 7 1 -0.08 -0.20 0.21 0.10 -0.04 -0.01 0.07 -0.13 0.08 8 1 -0.33 -0.03 0.04 -0.06 0.01 0.03 -0.05 0.00 -0.08 9 6 0.14 0.05 -0.19 0.01 0.00 0.00 -0.02 0.00 -0.08 10 1 0.33 0.03 -0.04 -0.06 0.01 0.03 0.05 0.00 0.08 11 1 0.08 0.20 -0.21 0.10 -0.04 -0.01 -0.07 0.13 -0.08 12 6 -0.02 0.00 0.02 -0.02 0.01 0.06 -0.02 -0.02 0.10 13 1 0.01 0.00 0.25 0.08 0.03 -0.55 0.22 0.01 -0.55 14 6 -0.03 0.03 -0.02 0.00 -0.01 -0.02 0.01 0.01 -0.02 15 1 0.06 0.00 0.30 0.02 0.01 -0.30 0.10 0.02 -0.20 16 1 -0.05 -0.12 -0.26 -0.05 0.02 0.27 -0.06 -0.02 0.21 19 20 21 A A A Frequencies -- 1088.1091 1221.4554 1265.3627 Red. masses -- 1.3310 2.1159 1.4081 Frc consts -- 0.9285 1.8599 1.3283 IR Inten -- 9.9443 0.0000 1.2618 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 1 0.30 0.04 0.03 -0.27 -0.03 -0.07 0.14 0.02 0.02 3 1 -0.14 -0.19 -0.01 0.19 0.22 0.06 -0.13 -0.14 -0.01 4 6 0.02 -0.07 0.03 -0.06 0.13 -0.01 0.05 -0.08 -0.02 5 1 0.38 -0.07 -0.05 -0.27 0.13 -0.07 0.07 -0.08 0.06 6 6 -0.06 0.03 -0.02 0.02 -0.15 -0.03 -0.03 0.06 0.03 7 1 -0.29 0.06 0.05 0.05 0.16 -0.11 0.47 -0.12 -0.08 8 1 0.29 0.00 -0.12 0.22 -0.17 0.25 -0.40 0.10 -0.03 9 6 -0.06 0.03 -0.02 -0.02 0.15 0.03 -0.03 0.06 0.03 10 1 0.29 0.00 -0.12 -0.22 0.17 -0.25 -0.40 0.10 -0.03 11 1 -0.29 0.06 0.05 -0.05 -0.16 0.11 0.47 -0.12 -0.08 12 6 0.02 -0.07 0.03 0.06 -0.13 0.01 0.05 -0.08 -0.02 13 1 0.38 -0.07 -0.05 0.27 -0.13 0.07 0.07 -0.08 0.06 14 6 -0.01 0.05 0.00 -0.05 0.06 -0.01 -0.04 0.03 -0.01 15 1 0.30 0.04 0.03 0.27 0.03 0.07 0.14 0.02 0.02 16 1 -0.14 -0.19 -0.01 -0.19 -0.22 -0.06 -0.13 -0.14 -0.01 22 23 24 A A A Frequencies -- 1321.7501 1333.7395 1358.9041 Red. masses -- 1.2770 1.1028 1.2561 Frc consts -- 1.3145 1.1558 1.3667 IR Inten -- 1.2968 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 1 -0.07 -0.02 -0.05 -0.08 -0.02 -0.02 0.28 0.06 0.08 3 1 0.05 0.07 0.06 -0.05 -0.06 -0.01 -0.01 0.00 0.00 4 6 -0.02 0.04 -0.03 0.02 0.00 -0.01 0.01 -0.06 0.00 5 1 0.16 0.03 0.06 0.16 0.00 0.07 -0.58 -0.07 -0.15 6 6 -0.08 -0.01 0.04 -0.03 -0.03 -0.04 -0.01 -0.03 -0.01 7 1 0.44 -0.03 -0.11 0.47 0.04 -0.21 0.14 0.02 -0.08 8 1 0.46 -0.06 -0.13 -0.39 0.01 0.18 -0.08 -0.02 0.08 9 6 -0.08 -0.01 0.04 0.03 0.03 0.04 0.01 0.03 0.01 10 1 0.46 -0.06 -0.13 0.39 -0.01 -0.18 0.08 0.02 -0.08 11 1 0.44 -0.03 -0.11 -0.47 -0.04 0.21 -0.14 -0.02 0.08 12 6 -0.02 0.04 -0.03 -0.02 0.00 0.01 -0.01 0.06 0.00 13 1 0.16 0.03 0.06 -0.16 0.00 -0.07 0.58 0.07 0.15 14 6 0.01 -0.03 0.00 0.02 0.02 0.01 -0.02 -0.07 -0.01 15 1 -0.07 -0.02 -0.05 0.08 0.02 0.02 -0.28 -0.06 -0.08 16 1 0.05 0.07 0.06 0.05 0.06 0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1361.6512 1389.3493 1494.0746 Red. masses -- 1.2242 1.3291 1.1762 Frc consts -- 1.3373 1.5116 1.5469 IR Inten -- 1.4741 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 1 -0.29 -0.06 -0.08 0.06 0.00 -0.01 0.41 -0.03 0.11 3 1 -0.03 -0.05 -0.02 0.04 0.07 0.04 0.23 0.42 0.08 4 6 0.01 0.05 0.01 -0.01 0.00 -0.01 -0.08 -0.01 -0.02 5 1 0.56 0.06 0.15 0.05 0.00 0.00 0.18 -0.02 0.06 6 6 0.02 0.02 -0.01 -0.11 0.03 0.02 0.02 0.01 -0.01 7 1 -0.07 0.01 0.03 0.40 0.02 -0.14 0.04 -0.14 0.03 8 1 -0.19 0.05 0.02 0.48 -0.02 -0.24 -0.06 0.00 0.14 9 6 0.02 0.02 -0.01 0.11 -0.03 -0.02 -0.02 -0.01 0.01 10 1 -0.19 0.05 0.02 -0.48 0.02 0.24 0.06 0.00 -0.14 11 1 -0.07 0.01 0.03 -0.40 -0.02 0.14 -0.04 0.14 -0.03 12 6 0.01 0.05 0.01 0.01 0.00 0.01 0.08 0.01 0.02 13 1 0.56 0.06 0.15 -0.05 0.00 0.00 -0.18 0.02 -0.06 14 6 -0.03 -0.07 -0.01 -0.01 0.00 0.00 0.01 0.02 0.00 15 1 -0.29 -0.06 -0.08 -0.06 0.00 0.01 -0.41 0.03 -0.11 16 1 -0.03 -0.05 -0.02 -0.04 -0.07 -0.04 -0.23 -0.42 -0.08 28 29 30 A A A Frequencies -- 1497.7986 1528.0458 1541.0703 Red. masses -- 1.1823 1.1008 1.1014 Frc consts -- 1.5627 1.5143 1.5411 IR Inten -- 2.4232 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 1 -0.41 0.03 -0.11 0.10 -0.01 0.02 0.06 0.00 0.01 3 1 -0.23 -0.43 -0.08 0.05 0.10 0.02 0.03 0.05 0.02 4 6 0.07 0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 5 1 -0.20 0.02 -0.06 0.03 0.00 -0.01 0.01 0.00 -0.02 6 6 -0.03 -0.01 0.00 0.03 -0.04 0.04 0.02 -0.04 0.05 7 1 -0.02 0.09 -0.03 -0.02 0.47 -0.10 0.01 0.48 -0.10 8 1 0.08 -0.01 -0.07 -0.20 0.01 -0.45 -0.15 0.01 -0.47 9 6 -0.03 -0.01 0.00 -0.03 0.04 -0.04 0.02 -0.04 0.05 10 1 0.08 -0.01 -0.07 0.20 -0.01 0.45 -0.15 0.01 -0.47 11 1 -0.02 0.09 -0.03 0.02 -0.47 0.10 0.01 0.48 -0.10 12 6 0.07 0.01 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.20 0.02 -0.06 -0.03 0.00 0.01 0.01 0.00 -0.02 14 6 0.02 0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 15 1 -0.41 0.03 -0.11 -0.10 0.01 -0.02 0.06 0.00 0.01 16 1 -0.23 -0.43 -0.08 -0.05 -0.10 -0.02 0.03 0.05 0.02 31 32 33 A A A Frequencies -- 1724.7492 1728.2224 3016.8354 Red. masses -- 4.3718 4.4474 1.0599 Frc consts -- 7.6624 7.8263 5.6835 IR Inten -- 0.0000 19.4972 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 1 -0.31 0.18 -0.08 0.31 -0.18 0.07 0.00 0.01 0.00 3 1 0.02 -0.33 0.00 -0.03 0.32 0.00 0.00 0.00 0.00 4 6 -0.26 -0.10 -0.08 0.27 0.10 0.08 0.00 0.00 0.00 5 1 0.24 -0.14 0.06 -0.25 0.14 -0.06 0.00 -0.01 0.00 6 6 0.03 0.01 0.01 -0.05 -0.01 -0.01 -0.01 0.01 -0.04 7 1 0.11 -0.04 -0.01 -0.08 0.04 -0.01 0.18 0.16 0.57 8 1 -0.10 0.01 -0.02 0.13 -0.02 0.00 -0.04 -0.33 -0.03 9 6 -0.03 -0.01 -0.01 -0.05 -0.01 -0.01 0.01 -0.01 0.04 10 1 0.10 -0.01 0.02 0.13 -0.02 0.00 0.04 0.33 0.03 11 1 -0.11 0.04 0.01 -0.08 0.04 -0.01 -0.18 -0.16 -0.57 12 6 0.26 0.10 0.08 0.27 0.10 0.08 0.00 0.00 0.00 13 1 -0.24 0.14 -0.06 -0.25 0.14 -0.06 0.00 0.01 0.00 14 6 -0.22 -0.12 -0.06 -0.22 -0.12 -0.06 0.00 0.00 0.00 15 1 0.31 -0.18 0.08 0.31 -0.18 0.07 0.00 -0.01 0.00 16 1 -0.02 0.33 0.00 -0.03 0.32 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3026.9714 3057.3143 3080.1179 Red. masses -- 1.0598 1.0966 1.1015 Frc consts -- 5.7212 6.0393 6.1570 IR Inten -- 59.1448 0.0000 36.4653 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.01 0.00 0.00 0.06 0.00 0.00 -0.13 -0.01 6 6 -0.01 0.02 -0.04 0.01 0.06 0.03 -0.01 -0.05 -0.03 7 1 0.17 0.15 0.54 -0.10 -0.07 -0.31 0.11 0.08 0.36 8 1 -0.04 -0.39 -0.03 -0.06 -0.62 -0.02 0.06 0.57 0.01 9 6 -0.01 0.02 -0.04 -0.01 -0.06 -0.03 -0.01 -0.05 -0.03 10 1 -0.04 -0.39 -0.03 0.06 0.62 0.02 0.06 0.57 0.01 11 1 0.17 0.15 0.54 0.10 0.07 0.31 0.11 0.08 0.36 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 -0.13 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 37 38 39 A A A Frequencies -- 3137.1914 3138.5033 3158.2691 Red. masses -- 1.0825 1.0824 1.0689 Frc consts -- 6.2773 6.2820 6.2818 IR Inten -- 0.0000 60.0029 13.7857 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 1 0.00 0.10 0.01 0.00 0.10 0.01 -0.01 -0.55 -0.03 3 1 0.16 -0.09 0.04 0.16 -0.09 0.04 -0.34 0.20 -0.08 4 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 -0.02 0.00 5 1 0.00 0.67 0.03 0.00 0.66 0.03 0.00 0.19 0.01 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 0.04 0.02 0.01 0.06 0.01 0.00 0.01 8 1 0.00 0.05 0.00 0.01 0.11 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.05 0.00 0.01 0.11 0.00 0.00 0.01 0.00 11 1 -0.01 -0.01 -0.04 0.02 0.01 0.06 0.01 0.00 0.01 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 -0.02 0.00 13 1 0.00 -0.67 -0.03 0.00 0.66 0.03 0.00 0.19 0.01 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.03 0.01 15 1 0.00 -0.10 -0.01 0.00 0.10 0.01 -0.01 -0.55 -0.03 16 1 -0.16 0.09 -0.04 0.16 -0.09 0.04 -0.34 0.20 -0.08 40 41 42 A A A Frequencies -- 3158.4822 3243.0655 3243.1104 Red. masses -- 1.0689 1.1140 1.1140 Frc consts -- 6.2829 6.9029 6.9032 IR Inten -- 0.0000 0.0001 56.3438 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 1 0.01 0.55 0.03 0.02 0.43 0.03 -0.02 -0.43 -0.03 3 1 0.34 -0.20 0.08 -0.47 0.26 -0.11 0.47 -0.26 0.11 4 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 -0.19 -0.01 0.00 0.08 0.00 0.00 -0.09 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 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 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.19 0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 14 6 0.04 0.03 0.01 -0.04 0.06 -0.01 -0.04 0.06 -0.01 15 1 -0.01 -0.55 -0.03 -0.02 -0.43 -0.03 -0.02 -0.43 -0.03 16 1 -0.34 0.20 -0.08 0.47 -0.26 0.11 0.47 -0.26 0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 111.266911359.738481380.85284 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) 0.77843 0.06370 0.06272 Rotational constants (GHZ): 16.21993 1.32727 1.30698 Zero-point vibrational energy 376628.8 (Joules/Mol) 90.01644 (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 1160.38 1362.51 1376.08 1403.44 1406.27 1462.95 1489.99 1506.70 1520.71 1565.54 1757.40 1820.57 1901.70 1918.95 1955.16 1959.11 1998.96 2149.64 2155.00 2198.51 2217.25 2481.53 2486.52 4340.55 4355.13 4398.79 4431.60 4513.71 4515.60 4544.04 4544.35 4666.04 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 0.363406D-51 -51.439608 -118.444075 Total V=0 0.349000D+15 14.542826 33.486094 Vib (Bot) 0.759913D-64 -64.119236 -147.639998 Vib (Bot) 1 0.288905D+01 0.460755 1.060928 Vib (Bot) 2 0.258911D+01 0.413150 0.951313 Vib (Bot) 3 0.175858D+01 0.245163 0.564509 Vib (Bot) 4 0.880640D+00 -0.055202 -0.127106 Vib (Bot) 5 0.518057D+00 -0.285622 -0.657670 Vib (Bot) 6 0.441388D+00 -0.355180 -0.817832 Vib (Bot) 7 0.357296D+00 -0.446971 -1.029189 Vib (V=0) 0.729790D+02 1.863198 4.290171 Vib (V=0) 1 0.343200D+01 0.535547 1.233142 Vib (V=0) 2 0.313694D+01 0.496507 1.143249 Vib (V=0) 3 0.232828D+01 0.367036 0.845131 Vib (V=0) 4 0.151268D+01 0.179748 0.413885 Vib (V=0) 5 0.121999D+01 0.086356 0.198841 Vib (V=0) 6 0.116695D+01 0.067052 0.154394 Vib (V=0) 7 0.111454D+01 0.047096 0.108443 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.163618D+06 5.213831 12.005289 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047381 0.000009836 -0.000003021 2 1 -0.000013201 -0.000001462 0.000005151 3 1 -0.000017655 -0.000009527 0.000004884 4 6 -0.000103583 0.000030982 -0.000062241 5 1 0.000026723 -0.000006485 0.000016995 6 6 0.000096630 -0.000071833 0.000088061 7 1 -0.000003889 0.000007643 -0.000019736 8 1 -0.000008831 0.000024968 -0.000015921 9 6 -0.000096598 0.000071875 -0.000087954 10 1 0.000008829 -0.000024943 0.000015933 11 1 0.000003932 -0.000007633 0.000019815 12 6 0.000103466 -0.000031130 0.000061758 13 1 -0.000026703 0.000006506 -0.000016775 14 6 -0.000047262 -0.000009763 0.000002840 15 1 0.000013155 0.000001457 -0.000005054 16 1 0.000017607 0.000009512 -0.000004734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103583 RMS 0.000042426 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 0.15807 0.17911 0.18006 Eigenvalues --- 0.21114 0.22416 0.24476 0.31157 0.43134 Eigenvalues --- 0.51056 0.57968 0.58221 0.68741 0.74363 Eigenvalues --- 0.81377 0.82267 0.83791 0.95183 0.96568 Eigenvalues --- 1.48418 1.48444 Angle between quadratic step and forces= 66.21 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 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 -0.00010 -0.00009 -5.68488 Y1 -0.38350 0.00001 0.00000 0.00002 0.00002 -0.38347 Z1 -0.28494 0.00000 0.00000 -0.00006 -0.00012 -0.28506 X2 -5.75879 -0.00001 0.00000 -0.00026 -0.00025 -5.75904 Y2 -2.43462 0.00000 0.00000 0.00000 0.00000 -2.43462 Z2 -0.39948 0.00001 0.00000 0.00035 0.00029 -0.39919 X3 -7.42971 -0.00002 0.00000 -0.00034 -0.00033 -7.43004 Y3 0.61362 -0.00001 0.00000 -0.00024 -0.00024 0.61339 Z3 -0.70014 0.00000 0.00000 0.00019 0.00011 -0.70004 X4 -3.56044 -0.00010 0.00000 -0.00010 -0.00010 -3.56054 Y4 0.83699 0.00003 0.00000 0.00004 0.00004 0.83703 Z4 0.34186 -0.00006 0.00000 -0.00029 -0.00033 0.34153 X5 -3.57239 0.00003 0.00000 0.00042 0.00042 -3.57197 Y5 2.89800 -0.00001 0.00000 0.00001 0.00001 2.89801 Z5 0.43154 0.00002 0.00000 -0.00001 -0.00005 0.43149 X6 -1.06487 0.00010 0.00000 0.00009 0.00008 -1.06479 Y6 -0.40427 -0.00007 0.00000 -0.00016 -0.00016 -0.40443 Z6 0.92815 0.00009 0.00000 0.00003 0.00001 0.92817 X7 -0.46316 0.00000 0.00000 -0.00009 -0.00013 -0.46329 Y7 0.09100 0.00001 0.00000 -0.00007 -0.00007 0.09092 Z7 2.85584 -0.00002 0.00000 -0.00003 -0.00003 2.85581 X8 -1.27600 -0.00001 0.00000 -0.00008 -0.00009 -1.27608 Y8 -2.46897 0.00002 0.00000 -0.00005 -0.00005 -2.46902 Z8 0.88077 -0.00002 0.00000 -0.00039 -0.00040 0.88037 X9 1.06487 -0.00010 0.00000 -0.00009 -0.00008 1.06479 Y9 0.40427 0.00007 0.00000 0.00016 0.00016 0.40443 Z9 -0.92815 -0.00009 0.00000 -0.00003 -0.00002 -0.92817 X10 1.27599 0.00001 0.00000 0.00008 0.00009 1.27608 Y10 2.46897 -0.00002 0.00000 0.00005 0.00005 2.46902 Z10 -0.88077 0.00002 0.00000 0.00039 0.00040 -0.88037 X11 0.46316 0.00000 0.00000 0.00009 0.00013 0.46329 Y11 -0.09100 -0.00001 0.00000 0.00007 0.00007 -0.09092 Z11 -2.85584 0.00002 0.00000 0.00002 0.00003 -2.85581 X12 3.56044 0.00010 0.00000 0.00010 0.00010 3.56054 Y12 -0.83699 -0.00003 0.00000 -0.00004 -0.00004 -0.83703 Z12 -0.34186 0.00006 0.00000 0.00029 0.00033 -0.34153 X13 3.57240 -0.00003 0.00000 -0.00043 -0.00042 3.57197 Y13 -2.89800 0.00001 0.00000 -0.00001 -0.00001 -2.89801 Z13 -0.43156 -0.00002 0.00000 0.00003 0.00007 -0.43149 X14 5.68479 -0.00005 0.00000 0.00010 0.00009 5.68488 Y14 0.38350 -0.00001 0.00000 -0.00002 -0.00002 0.38347 Z14 0.28495 0.00000 0.00000 0.00005 0.00012 0.28506 X15 5.75879 0.00001 0.00000 0.00026 0.00026 5.75904 Y15 2.43462 0.00000 0.00000 0.00000 0.00000 2.43462 Z15 0.39949 -0.00001 0.00000 -0.00036 -0.00030 0.39919 X16 7.42971 0.00002 0.00000 0.00034 0.00033 7.43004 Y16 -0.61362 0.00001 0.00000 0.00024 0.00024 -0.61339 Z16 0.70013 0.00000 0.00000 -0.00018 -0.00010 0.70004 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000423 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-7.957640D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RB3LYP|6-31G|C6H10|LH2313|26-Nov-2 015|0||# freq b3lyp/6-31g geom=connectivity integral=grid=ultrafine||a nti2_opt631_lh2313_freq||0,1|C,-3.00825974,-0.20293724,-0.15078614|H,- 3.04742069,-1.28834448,-0.21139514|H,-3.93163315,0.32471609,-0.3704993 1|C,-1.88410147,0.44291814,0.18090544|H,-1.89042838,1.53355737,0.22836 142|C,-0.56350612,-0.21393115,0.49115796|H,-0.24509509,0.04815388,1.51 124425|H,-0.67522805,-1.30652185,0.4660825|C,0.56350575,0.21393079,-0. 49115751|H,0.67522721,1.30652152,-0.46608198|H,0.24509486,-0.04815429, -1.51124396|C,1.8841017,-0.44291786,-0.18090561|H,1.89043026,-1.533556 79,-0.22836955|C,3.00825962,0.2029373,0.15078721|H,3.04742002,1.288344 39,0.21139939|H,3.93163462,-0.32471582,0.37049423||Version=EM64W-G09Re vD.01|State=1-A|HF=-234.5597056|RMSD=2.932e-009|RMSF=4.243e-005|ZeroPo int=0.1434503|Thermal=0.1507427|Dipole=0.000001,0.,-0.0000026|DipoleDe riv=-0.1480996,-0.066377,0.0731091,-0.0385128,0.1064655,-0.0054247,0.0 529996,0.005876,-0.3225836,0.0592078,0.0301055,-0.0243719,-0.0082732,- 0.1216674,-0.0128197,-0.0219494,-0.0053063,0.1397323,-0.0942441,0.0614 326,-0.0560377,0.079507,0.0078115,0.0143242,-0.0782012,0.0077497,0.145 3411,0.1930425,0.0116365,0.100192,-0.1601896,0.1501793,0.0168488,0.187 1417,0.0174743,-0.1506784,0.0161554,-0.0146875,-0.0271273,0.0328633,-0 .1460586,-0.0084666,-0.0448852,-0.0061529,0.1109379,-0.0236759,0.01312 01,-0.0072096,0.0684374,0.1125083,0.0188788,-0.0557019,0.0250614,0.166 8427,-0.0195471,-0.0135504,-0.072105,0.0192351,0.0520269,-0.0497234,-0 .0483123,-0.0291048,-0.1355834,0.0171611,-0.0216799,0.0135504,0.006932 6,-0.1612655,0.0263826,0.0089091,-0.0155974,0.0459912,-0.0236756,0.013 1202,-0.0072098,0.0684375,0.1125085,0.0188781,-0.055703,0.0250611,0.16 68429,0.0171611,-0.0216797,0.0135504,0.0069329,-0.1612657,0.0263825,0. 0089089,-0.0155976,0.0459912,-0.019547,-0.0135503,-0.0721048,0.0192352 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473|||@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 26 13:55:19 2015.