Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5732. 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 14-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalderTSfrequ.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen,modredundant) freq am1 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25474 -0.69931 -0.28664 H -1.84244 -1.22351 -1.05727 C -1.25541 0.69819 -0.28665 H -1.84367 1.22182 -1.05724 C -0.38306 -1.41445 0.51229 H -0.08885 -1.04741 1.50747 H -0.27107 -2.49834 0.37019 C -0.38442 1.41412 0.51228 H -0.27342 2.49812 0.37022 H -0.08989 1.04734 1.50748 C 1.45635 -0.69081 -0.25206 H 2.00134 -1.24048 0.52981 H 1.30138 -1.24089 -1.19153 C 1.45567 0.69209 -0.25209 H 1.30008 1.24198 -1.19157 H 2.00017 1.24237 0.52969 The following ModRedundant input section has been read: GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3818 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0989 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.1193 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1193 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3916 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6436 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.1869 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.3918 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 121.1844 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 119.6465 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 121.2476 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 119.9991 calculate D2E/DX2 analytically ! ! A9 A(1,5,11) 99.3385 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 114.7437 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 88.8676 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 101.6366 calculate D2E/DX2 analytically ! ! A13 A(3,8,9) 120.0002 calculate D2E/DX2 analytically ! ! A14 A(3,8,10) 121.2469 calculate D2E/DX2 analytically ! ! A15 A(3,8,14) 99.3362 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.7428 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 101.6395 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 88.8683 calculate D2E/DX2 analytically ! ! A19 A(5,11,12) 90.1735 calculate D2E/DX2 analytically ! ! A20 A(5,11,13) 90.8598 calculate D2E/DX2 analytically ! ! A21 A(5,11,14) 109.9401 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.2792 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.9909 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.0099 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.9446 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 90.855 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 90.1727 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.01 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 119.9932 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.277 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0037 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) -169.86 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 169.8635 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) -0.0003 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -155.6513 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 0.6419 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) 109.9698 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 34.6139 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -169.0929 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,11) -59.765 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,9) 169.0932 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,10) -34.6152 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,14) 59.7629 calculate D2E/DX2 analytically ! ! D14 D(4,3,8,9) -0.6454 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,10) 155.6462 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,14) -109.9756 calculate D2E/DX2 analytically ! ! D17 D(1,5,11,12) 174.0326 calculate D2E/DX2 analytically ! ! D18 D(1,5,11,13) -70.6821 calculate D2E/DX2 analytically ! ! D19 D(1,5,11,14) 51.835 calculate D2E/DX2 analytically ! ! D20 D(6,5,11,12) 52.5287 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,13) 167.814 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,14) -69.6689 calculate D2E/DX2 analytically ! ! D23 D(7,5,11,12) -62.5179 calculate D2E/DX2 analytically ! ! D24 D(7,5,11,13) 52.7674 calculate D2E/DX2 analytically ! ! D25 D(7,5,11,14) 175.2844 calculate D2E/DX2 analytically ! ! D26 D(3,8,14,11) -51.8394 calculate D2E/DX2 analytically ! ! D27 D(3,8,14,15) 70.6768 calculate D2E/DX2 analytically ! ! D28 D(3,8,14,16) -174.0403 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -175.2901 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -52.774 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 62.509 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 69.6638 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) -167.82 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -52.5371 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,8) 0.0019 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) -103.1729 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) 102.309 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -102.3021 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 154.5231 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.005 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) 103.1796 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0048 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -154.5133 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254736 -0.699305 -0.286641 2 1 0 -1.842441 -1.223514 -1.057266 3 6 0 -1.255410 0.698188 -0.286650 4 1 0 -1.843671 1.221822 -1.057242 5 6 0 -0.383059 -1.414450 0.512286 6 1 0 -0.088850 -1.047410 1.507474 7 1 0 -0.271067 -2.498340 0.370189 8 6 0 -0.384416 1.414122 0.512282 9 1 0 -0.273424 2.498121 0.370222 10 1 0 -0.089892 1.047338 1.507479 11 6 0 1.456350 -0.690810 -0.252063 12 1 0 2.001336 -1.240482 0.529813 13 1 0 1.301382 -1.240887 -1.191525 14 6 0 1.455668 0.692090 -0.252092 15 1 0 1.300079 1.241977 -1.191567 16 1 0 2.000167 1.242370 0.529692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101842 0.000000 3 C 1.397493 2.152067 0.000000 4 H 2.152069 2.445337 1.101842 0.000000 5 C 1.381860 2.151685 2.421267 3.398049 0.000000 6 H 2.167790 3.111910 2.761676 3.847931 1.100761 7 H 2.153034 2.476293 3.408543 4.283719 1.098887 8 C 2.421221 3.398006 1.381841 2.151699 2.828572 9 H 3.408515 4.283702 2.153029 2.476341 3.916683 10 H 2.761610 3.847871 2.167772 3.111909 2.671470 11 C 2.711319 3.437171 3.046991 3.898283 2.119270 12 H 3.400217 4.158573 3.877042 4.833815 2.390797 13 H 2.765116 3.146737 3.334066 3.996789 2.402173 14 C 3.046878 3.898124 2.711306 3.437226 2.898741 15 H 3.333849 3.996513 2.764979 3.146683 3.576684 16 H 3.876970 4.833700 3.400196 4.158590 3.569140 6 7 8 9 10 6 H 0.000000 7 H 1.852517 0.000000 8 C 2.671499 3.916682 0.000000 9 H 3.728028 4.996461 1.098887 0.000000 10 H 2.094748 3.728014 1.100769 1.852514 0.000000 11 C 2.368707 2.576496 2.898859 3.680847 2.916849 12 H 2.315594 2.602211 3.569180 4.379173 3.250106 13 H 3.042166 2.548085 3.576863 4.347326 3.802136 14 C 2.916756 3.680719 2.119318 2.576583 2.368765 15 H 3.802004 4.347131 2.402136 2.548135 3.042162 16 H 3.250098 4.379139 2.390824 2.602222 2.315696 11 12 13 14 15 11 C 0.000000 12 H 1.100218 0.000000 13 H 1.099632 1.858209 0.000000 14 C 1.382900 2.154986 2.154702 0.000000 15 H 2.154705 3.101211 2.482864 1.099634 0.000000 16 H 2.155009 2.482852 3.101202 1.100216 1.858186 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 1.254736 0.699305 -0.286641 2 1 0 1.842441 1.223514 -1.057266 3 6 0 1.255410 -0.698188 -0.286650 4 1 0 1.843671 -1.221822 -1.057242 5 6 0 0.383059 1.414450 0.512286 6 1 0 0.088850 1.047410 1.507474 7 1 0 0.271067 2.498340 0.370189 8 6 0 0.384416 -1.414122 0.512282 9 1 0 0.273424 -2.498121 0.370222 10 1 0 0.089892 -1.047338 1.507478 11 6 0 -1.456350 0.690810 -0.252063 12 1 0 -2.001336 1.240482 0.529813 13 1 0 -1.301382 1.240887 -1.191525 14 6 0 -1.455668 -0.692090 -0.252092 15 1 0 -1.300079 -1.241977 -1.191567 16 1 0 -2.000167 -1.242370 0.529692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763170 3.8583454 2.4541068 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1993365464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654645764 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.43D-03 Max=4.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.02D-04 Max=7.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.34D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.36D-05 Max=1.77D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.05D-06 Max=2.72D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.20D-07 Max=5.54D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.04D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) Virtual (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 -- -1.36475 -1.17080 -1.10553 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165129 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878544 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165113 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878538 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169133 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890070 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897613 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169142 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897613 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890069 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212141 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895379 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891992 0.000000 0.000000 0.000000 14 C 0.000000 4.212148 0.000000 0.000000 15 H 0.000000 0.000000 0.891997 0.000000 16 H 0.000000 0.000000 0.000000 0.895376 Mulliken charges: 1 1 C -0.165129 2 H 0.121456 3 C -0.165113 4 H 0.121462 5 C -0.169133 6 H 0.109930 7 H 0.102387 8 C -0.169142 9 H 0.102387 10 H 0.109931 11 C -0.212141 12 H 0.104621 13 H 0.108008 14 C -0.212148 15 H 0.108003 16 H 0.104624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043672 3 C -0.043652 5 C 0.043183 8 C 0.043175 11 C 0.000488 14 C 0.000478 APT charges: 1 1 C -0.165129 2 H 0.121456 3 C -0.165113 4 H 0.121462 5 C -0.169133 6 H 0.109930 7 H 0.102387 8 C -0.169142 9 H 0.102387 10 H 0.109931 11 C -0.212141 12 H 0.104621 13 H 0.108008 14 C -0.212148 15 H 0.108003 16 H 0.104624 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.043672 3 C -0.043652 5 C 0.043183 8 C 0.043175 11 C 0.000488 14 C 0.000478 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= -0.0002 Z= 0.1266 Tot= 0.5605 N-N= 1.421993365464D+02 E-N=-2.403663293937D+02 KE=-2.140086943249D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.343 -0.005 63.272 -7.304 -0.004 28.363 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007475 -0.000007213 0.000004054 2 1 -0.000002307 -0.000000020 0.000000118 3 6 -0.000002696 -0.000011115 0.000001025 4 1 0.000001457 0.000000674 -0.000000896 5 6 -0.000019974 0.000006671 -0.000006836 6 1 -0.000001472 0.000001361 0.000002376 7 1 -0.000001407 0.000000307 0.000001041 8 6 -0.000009243 0.000006104 0.000011345 9 1 0.000000278 -0.000001027 -0.000000515 10 1 0.000001382 -0.000000549 -0.000002902 11 6 0.000012172 0.000010922 0.000000438 12 1 0.000002221 -0.000000998 -0.000001012 13 1 -0.000003085 -0.000001605 -0.000001180 14 6 0.000015594 -0.000001133 -0.000007521 15 1 -0.000000276 -0.000000585 -0.000002631 16 1 -0.000000118 -0.000001795 0.000003095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019974 RMS 0.000005846 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015824 RMS 0.000003302 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09591 0.00173 0.01117 0.01185 0.01222 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03323 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06488 Eigenvalues --- 0.06679 0.06758 0.08098 0.10013 0.11567 Eigenvalues --- 0.11661 0.13405 0.15900 0.34582 0.34606 Eigenvalues --- 0.34658 0.34681 0.35458 0.36050 0.36506 Eigenvalues --- 0.36919 0.37147 0.37438 0.46856 0.60913 Eigenvalues --- 0.61218 0.72708 Eigenvectors required to have negative eigenvalues: R8 R11 D43 D39 R14 1 -0.57800 -0.57797 0.17507 -0.17506 0.15639 D8 D12 D5 D15 R2 1 0.15252 -0.15252 0.14059 -0.14058 -0.13471 RFO step: Lambda0=2.981475927D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64088 -0.00001 0.00000 -0.00003 -0.00003 2.64085 R3 2.61134 -0.00001 0.00000 0.00000 0.00000 2.61134 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61130 0.00001 0.00000 0.00004 0.00004 2.61134 R6 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R7 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R8 4.00484 0.00002 0.00000 -0.00001 -0.00001 4.00483 R9 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R10 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08015 R11 4.00493 0.00001 0.00000 -0.00010 -0.00010 4.00483 R12 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R13 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R14 2.61330 0.00000 0.00000 0.00003 0.00003 2.61333 R15 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R16 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A1 2.06632 0.00000 0.00000 0.00002 0.00002 2.06635 A2 2.08817 0.00000 0.00000 0.00003 0.00003 2.08820 A3 2.11511 0.00000 0.00000 -0.00004 -0.00004 2.11507 A4 2.06633 0.00000 0.00000 0.00002 0.00002 2.06635 A5 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A6 2.08822 0.00000 0.00000 -0.00002 -0.00002 2.08820 A7 2.11617 0.00000 0.00000 -0.00002 -0.00002 2.11615 A8 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A9 1.73378 0.00000 0.00000 0.00001 0.00001 1.73379 A10 2.00266 0.00000 0.00000 -0.00001 -0.00001 2.00265 A11 1.55103 0.00000 0.00000 0.00004 0.00004 1.55107 A12 1.77389 0.00000 0.00000 0.00003 0.00003 1.77392 A13 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09438 A14 2.11616 0.00000 0.00000 -0.00001 -0.00001 2.11615 A15 1.73374 0.00000 0.00000 0.00005 0.00005 1.73379 A16 2.00264 0.00000 0.00000 0.00001 0.00001 2.00265 A17 1.77394 0.00000 0.00000 -0.00002 -0.00002 1.77392 A18 1.55104 0.00000 0.00000 0.00003 0.00003 1.55107 A19 1.57383 0.00000 0.00000 0.00005 0.00005 1.57387 A20 1.58580 0.00000 0.00000 -0.00002 -0.00002 1.58578 A21 1.91882 0.00000 0.00000 0.00003 0.00003 1.91884 A22 2.01200 0.00000 0.00000 -0.00001 -0.00001 2.01199 A23 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A24 2.09457 0.00000 0.00000 -0.00002 -0.00002 2.09455 A25 1.91889 -0.00001 0.00000 -0.00005 -0.00005 1.91884 A26 1.58572 0.00000 0.00000 0.00006 0.00006 1.58578 A27 1.57381 0.00000 0.00000 0.00006 0.00006 1.57387 A28 2.09457 0.00000 0.00000 -0.00002 -0.00002 2.09455 A29 2.09428 0.00000 0.00000 -0.00004 -0.00004 2.09424 A30 2.01196 0.00000 0.00000 0.00003 0.00003 2.01199 D1 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D2 -2.96462 0.00000 0.00000 -0.00005 -0.00005 -2.96467 D3 2.96468 0.00000 0.00000 -0.00001 -0.00001 2.96467 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.71663 0.00000 0.00000 0.00012 0.00012 -2.71651 D6 0.01120 0.00000 0.00000 0.00003 0.00003 0.01123 D7 1.91933 0.00000 0.00000 0.00006 0.00006 1.91940 D8 0.60413 0.00000 0.00000 0.00006 0.00006 0.60419 D9 -2.95123 0.00000 0.00000 -0.00003 -0.00003 -2.95126 D10 -1.04310 0.00000 0.00000 0.00001 0.00001 -1.04308 D11 2.95123 0.00000 0.00000 0.00002 0.00002 2.95126 D12 -0.60415 0.00000 0.00000 -0.00004 -0.00004 -0.60419 D13 1.04306 0.00000 0.00000 0.00002 0.00002 1.04308 D14 -0.01126 0.00000 0.00000 0.00004 0.00004 -0.01123 D15 2.71654 0.00000 0.00000 -0.00003 -0.00003 2.71651 D16 -1.91944 0.00000 0.00000 0.00004 0.00004 -1.91940 D17 3.03744 0.00000 0.00000 0.00008 0.00008 3.03753 D18 -1.23363 0.00000 0.00000 0.00008 0.00008 -1.23356 D19 0.90469 0.00000 0.00000 0.00005 0.00005 0.90475 D20 0.91680 0.00000 0.00000 0.00010 0.00010 0.91690 D21 2.92891 0.00000 0.00000 0.00009 0.00009 2.92900 D22 -1.21595 0.00000 0.00000 0.00007 0.00007 -1.21588 D23 -1.09114 0.00000 0.00000 0.00010 0.00010 -1.09105 D24 0.92096 0.00000 0.00000 0.00009 0.00009 0.92105 D25 3.05929 0.00000 0.00000 0.00007 0.00007 3.05936 D26 -0.90477 0.00000 0.00000 0.00002 0.00002 -0.90475 D27 1.23354 0.00000 0.00000 0.00002 0.00002 1.23356 D28 -3.03758 0.00000 0.00000 0.00005 0.00005 -3.03753 D29 -3.05939 0.00000 0.00000 0.00003 0.00003 -3.05936 D30 -0.92108 0.00000 0.00000 0.00003 0.00003 -0.92105 D31 1.09099 0.00000 0.00000 0.00006 0.00006 1.09105 D32 1.21586 0.00000 0.00000 0.00002 0.00002 1.21588 D33 -2.92901 0.00000 0.00000 0.00002 0.00002 -2.92900 D34 -0.91694 0.00000 0.00000 0.00005 0.00005 -0.91690 D35 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D36 -1.80071 0.00000 0.00000 -0.00006 -0.00006 -1.80077 D37 1.78563 0.00000 0.00000 -0.00001 -0.00001 1.78562 D38 -1.78551 0.00000 0.00000 -0.00011 -0.00011 -1.78562 D39 2.69694 0.00000 0.00000 -0.00014 -0.00014 2.69679 D40 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D41 1.80082 0.00000 0.00000 -0.00005 -0.00005 1.80077 D42 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D43 -2.69677 0.00000 0.00000 -0.00003 -0.00003 -2.69679 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000145 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-8.735789D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3818 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1008 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0989 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1193 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1193 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3916 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6436 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.1869 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3918 -DE/DX = 0.0 ! ! A5 A(1,3,8) 121.1844 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.6465 -DE/DX = 0.0 ! ! A7 A(1,5,6) 121.2476 -DE/DX = 0.0 ! ! A8 A(1,5,7) 119.9991 -DE/DX = 0.0 ! ! A9 A(1,5,11) 99.3385 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.7437 -DE/DX = 0.0 ! ! A11 A(6,5,11) 88.8676 -DE/DX = 0.0 ! ! A12 A(7,5,11) 101.6366 -DE/DX = 0.0 ! ! A13 A(3,8,9) 120.0002 -DE/DX = 0.0 ! ! A14 A(3,8,10) 121.2469 -DE/DX = 0.0 ! ! A15 A(3,8,14) 99.3362 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.7428 -DE/DX = 0.0 ! ! A17 A(9,8,14) 101.6395 -DE/DX = 0.0 ! ! A18 A(10,8,14) 88.8683 -DE/DX = 0.0 ! ! A19 A(5,11,12) 90.1735 -DE/DX = 0.0 ! ! A20 A(5,11,13) 90.8598 -DE/DX = 0.0 ! ! A21 A(5,11,14) 109.9401 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.2792 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.9909 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.0099 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.9446 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.855 -DE/DX = 0.0 ! ! A27 A(8,14,16) 90.1727 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.01 -DE/DX = 0.0 ! ! A29 A(11,14,16) 119.9932 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.277 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0037 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -169.86 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 169.8635 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) -0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -155.6513 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 0.6419 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) 109.9698 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 34.6139 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -169.0929 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) -59.765 -DE/DX = 0.0 ! ! D11 D(1,3,8,9) 169.0932 -DE/DX = 0.0 ! ! D12 D(1,3,8,10) -34.6152 -DE/DX = 0.0 ! ! D13 D(1,3,8,14) 59.7629 -DE/DX = 0.0 ! ! D14 D(4,3,8,9) -0.6454 -DE/DX = 0.0 ! ! D15 D(4,3,8,10) 155.6462 -DE/DX = 0.0 ! ! D16 D(4,3,8,14) -109.9756 -DE/DX = 0.0 ! ! D17 D(1,5,11,12) 174.0326 -DE/DX = 0.0 ! ! D18 D(1,5,11,13) -70.6821 -DE/DX = 0.0 ! ! D19 D(1,5,11,14) 51.835 -DE/DX = 0.0 ! ! D20 D(6,5,11,12) 52.5287 -DE/DX = 0.0 ! ! D21 D(6,5,11,13) 167.814 -DE/DX = 0.0 ! ! D22 D(6,5,11,14) -69.6689 -DE/DX = 0.0 ! ! D23 D(7,5,11,12) -62.5179 -DE/DX = 0.0 ! ! D24 D(7,5,11,13) 52.7674 -DE/DX = 0.0 ! ! D25 D(7,5,11,14) 175.2844 -DE/DX = 0.0 ! ! D26 D(3,8,14,11) -51.8394 -DE/DX = 0.0 ! ! D27 D(3,8,14,15) 70.6768 -DE/DX = 0.0 ! ! D28 D(3,8,14,16) -174.0403 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -175.2901 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -52.774 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 62.509 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 69.6638 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -167.82 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -52.5371 -DE/DX = 0.0 ! ! D35 D(5,11,14,8) 0.0019 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) -103.1729 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) 102.309 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -102.3021 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 154.5231 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.005 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 103.1796 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0048 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -154.5133 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254736 -0.699305 -0.286641 2 1 0 -1.842441 -1.223514 -1.057266 3 6 0 -1.255410 0.698188 -0.286650 4 1 0 -1.843671 1.221822 -1.057242 5 6 0 -0.383059 -1.414450 0.512286 6 1 0 -0.088850 -1.047410 1.507474 7 1 0 -0.271067 -2.498340 0.370189 8 6 0 -0.384416 1.414122 0.512282 9 1 0 -0.273424 2.498121 0.370222 10 1 0 -0.089892 1.047338 1.507479 11 6 0 1.456350 -0.690810 -0.252063 12 1 0 2.001336 -1.240482 0.529813 13 1 0 1.301382 -1.240887 -1.191525 14 6 0 1.455668 0.692090 -0.252092 15 1 0 1.300079 1.241977 -1.191567 16 1 0 2.000167 1.242370 0.529692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101842 0.000000 3 C 1.397493 2.152067 0.000000 4 H 2.152069 2.445337 1.101842 0.000000 5 C 1.381860 2.151685 2.421267 3.398049 0.000000 6 H 2.167790 3.111910 2.761676 3.847931 1.100761 7 H 2.153034 2.476293 3.408543 4.283719 1.098887 8 C 2.421221 3.398006 1.381841 2.151699 2.828572 9 H 3.408515 4.283702 2.153029 2.476341 3.916683 10 H 2.761610 3.847871 2.167772 3.111909 2.671470 11 C 2.711319 3.437171 3.046991 3.898283 2.119270 12 H 3.400217 4.158573 3.877042 4.833815 2.390797 13 H 2.765116 3.146737 3.334066 3.996789 2.402173 14 C 3.046878 3.898124 2.711306 3.437226 2.898741 15 H 3.333849 3.996513 2.764979 3.146683 3.576684 16 H 3.876970 4.833700 3.400196 4.158590 3.569140 6 7 8 9 10 6 H 0.000000 7 H 1.852517 0.000000 8 C 2.671499 3.916682 0.000000 9 H 3.728028 4.996461 1.098887 0.000000 10 H 2.094748 3.728014 1.100769 1.852514 0.000000 11 C 2.368707 2.576496 2.898859 3.680847 2.916849 12 H 2.315594 2.602211 3.569180 4.379173 3.250106 13 H 3.042166 2.548085 3.576863 4.347326 3.802136 14 C 2.916756 3.680719 2.119318 2.576583 2.368765 15 H 3.802004 4.347131 2.402136 2.548135 3.042162 16 H 3.250098 4.379139 2.390824 2.602222 2.315696 11 12 13 14 15 11 C 0.000000 12 H 1.100218 0.000000 13 H 1.099632 1.858209 0.000000 14 C 1.382900 2.154986 2.154702 0.000000 15 H 2.154705 3.101211 2.482864 1.099634 0.000000 16 H 2.155009 2.482852 3.101202 1.100216 1.858186 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 1.254736 0.699305 -0.286641 2 1 0 1.842441 1.223514 -1.057266 3 6 0 1.255410 -0.698188 -0.286650 4 1 0 1.843671 -1.221822 -1.057242 5 6 0 0.383059 1.414450 0.512286 6 1 0 0.088850 1.047410 1.507474 7 1 0 0.271067 2.498340 0.370189 8 6 0 0.384416 -1.414122 0.512282 9 1 0 0.273424 -2.498121 0.370222 10 1 0 0.089892 -1.047338 1.507478 11 6 0 -1.456350 0.690810 -0.252063 12 1 0 -2.001336 1.240482 0.529813 13 1 0 -1.301382 1.240887 -1.191525 14 6 0 -1.455668 -0.692090 -0.252092 15 1 0 -1.300079 -1.241977 -1.191567 16 1 0 -2.000167 -1.242370 0.529692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763170 3.8583454 2.4541068 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RAM1|ZDO|C6H10|PN813|14-Oct-2015|0| |# opt=(calcfc,ts,noeigen,modredundant) freq am1 geom=connectivity int egral=grid=ultrafine||Title Card Required||0,1|C,-1.25473593,-0.699305 46,-0.28664092|H,-1.84244122,-1.22351421,-1.05726621|C,-1.25541043,0.6 9818786,-0.28665003|H,-1.84367081,1.2218222,-1.05724227|C,-0.38305854, -1.4144498,0.51228605|H,-0.08884994,-1.04740962,1.50747356|H,-0.271066 72,-2.49834024,0.37018913|C,-0.38441612,1.41412208,0.51228184|H,-0.273 42427,2.49812054,0.37022202|H,-0.08989179,1.0473379,1.5074785|C,1.4563 4967,-0.69081007,-0.25206269|H,2.0013362,-1.24048238,0.5298127|H,1.301 38193,-1.24088705,-1.19152546|C,1.45566806,0.69208982,-0.25209222|H,1. 30007924,1.24197669,-1.19156654|H,2.00016711,1.24236964,0.5296924||Ver sion=EM64W-G09RevD.01|State=1-A|HF=0.1116546|RMSD=5.073e-009|RMSF=5.84 6e-006|Dipole=0.2148028,0.0000977,0.0498094|Polar=0.,0.,0.,0.,0.,0.|PG =C01 [X(C6H10)]||@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 14 16:05:08 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalderTSfrequ.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.25473593,-0.69930546,-0.28664092 H,0,-1.84244122,-1.22351421,-1.05726621 C,0,-1.25541043,0.69818786,-0.28665003 H,0,-1.84367081,1.2218222,-1.05724227 C,0,-0.38305854,-1.4144498,0.51228605 H,0,-0.08884994,-1.04740962,1.50747356 H,0,-0.27106672,-2.49834024,0.37018913 C,0,-0.38441612,1.41412208,0.51228184 H,0,-0.27342427,2.49812054,0.37022202 H,0,-0.08989179,1.0473379,1.5074785 C,0,1.45634967,-0.69081007,-0.25206269 H,0,2.0013362,-1.24048238,0.5298127 H,0,1.30138193,-1.24088705,-1.19152546 C,0,1.45566806,0.69208982,-0.25209222 H,0,1.30007924,1.24197669,-1.19156654 H,0,2.00016711,1.24236964,0.5296924 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3818 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0989 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.1193 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1193 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3916 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6436 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.1869 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.3918 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 121.1844 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 119.6465 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 121.2476 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 119.9991 calculate D2E/DX2 analytically ! ! A9 A(1,5,11) 99.3385 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 114.7437 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 88.8676 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 101.6366 calculate D2E/DX2 analytically ! ! A13 A(3,8,9) 120.0002 calculate D2E/DX2 analytically ! ! A14 A(3,8,10) 121.2469 calculate D2E/DX2 analytically ! ! A15 A(3,8,14) 99.3362 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.7428 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 101.6395 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 88.8683 calculate D2E/DX2 analytically ! ! A19 A(5,11,12) 90.1735 calculate D2E/DX2 analytically ! ! A20 A(5,11,13) 90.8598 calculate D2E/DX2 analytically ! ! A21 A(5,11,14) 109.9401 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.2792 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.9909 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.0099 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.9446 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 90.855 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 90.1727 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.01 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 119.9932 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.277 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0037 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) -169.86 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 169.8635 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) -0.0003 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -155.6513 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 0.6419 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) 109.9698 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 34.6139 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -169.0929 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,11) -59.765 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,9) 169.0932 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,10) -34.6152 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,14) 59.7629 calculate D2E/DX2 analytically ! ! D14 D(4,3,8,9) -0.6454 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,10) 155.6462 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,14) -109.9756 calculate D2E/DX2 analytically ! ! D17 D(1,5,11,12) 174.0326 calculate D2E/DX2 analytically ! ! D18 D(1,5,11,13) -70.6821 calculate D2E/DX2 analytically ! ! D19 D(1,5,11,14) 51.835 calculate D2E/DX2 analytically ! ! D20 D(6,5,11,12) 52.5287 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,13) 167.814 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,14) -69.6689 calculate D2E/DX2 analytically ! ! D23 D(7,5,11,12) -62.5179 calculate D2E/DX2 analytically ! ! D24 D(7,5,11,13) 52.7674 calculate D2E/DX2 analytically ! ! D25 D(7,5,11,14) 175.2844 calculate D2E/DX2 analytically ! ! D26 D(3,8,14,11) -51.8394 calculate D2E/DX2 analytically ! ! D27 D(3,8,14,15) 70.6768 calculate D2E/DX2 analytically ! ! D28 D(3,8,14,16) -174.0403 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -175.2901 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -52.774 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 62.509 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 69.6638 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) -167.82 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -52.5371 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,8) 0.0019 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) -103.1729 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) 102.309 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -102.3021 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 154.5231 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.005 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) 103.1796 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0048 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -154.5133 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254736 -0.699305 -0.286641 2 1 0 -1.842441 -1.223514 -1.057266 3 6 0 -1.255410 0.698188 -0.286650 4 1 0 -1.843671 1.221822 -1.057242 5 6 0 -0.383059 -1.414450 0.512286 6 1 0 -0.088850 -1.047410 1.507474 7 1 0 -0.271067 -2.498340 0.370189 8 6 0 -0.384416 1.414122 0.512282 9 1 0 -0.273424 2.498121 0.370222 10 1 0 -0.089892 1.047338 1.507479 11 6 0 1.456350 -0.690810 -0.252063 12 1 0 2.001336 -1.240482 0.529813 13 1 0 1.301382 -1.240887 -1.191525 14 6 0 1.455668 0.692090 -0.252092 15 1 0 1.300079 1.241977 -1.191567 16 1 0 2.000167 1.242370 0.529692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101842 0.000000 3 C 1.397493 2.152067 0.000000 4 H 2.152069 2.445337 1.101842 0.000000 5 C 1.381860 2.151685 2.421267 3.398049 0.000000 6 H 2.167790 3.111910 2.761676 3.847931 1.100761 7 H 2.153034 2.476293 3.408543 4.283719 1.098887 8 C 2.421221 3.398006 1.381841 2.151699 2.828572 9 H 3.408515 4.283702 2.153029 2.476341 3.916683 10 H 2.761610 3.847871 2.167772 3.111909 2.671470 11 C 2.711319 3.437171 3.046991 3.898283 2.119270 12 H 3.400217 4.158573 3.877042 4.833815 2.390797 13 H 2.765116 3.146737 3.334066 3.996789 2.402173 14 C 3.046878 3.898124 2.711306 3.437226 2.898741 15 H 3.333849 3.996513 2.764979 3.146683 3.576684 16 H 3.876970 4.833700 3.400196 4.158590 3.569140 6 7 8 9 10 6 H 0.000000 7 H 1.852517 0.000000 8 C 2.671499 3.916682 0.000000 9 H 3.728028 4.996461 1.098887 0.000000 10 H 2.094748 3.728014 1.100769 1.852514 0.000000 11 C 2.368707 2.576496 2.898859 3.680847 2.916849 12 H 2.315594 2.602211 3.569180 4.379173 3.250106 13 H 3.042166 2.548085 3.576863 4.347326 3.802136 14 C 2.916756 3.680719 2.119318 2.576583 2.368765 15 H 3.802004 4.347131 2.402136 2.548135 3.042162 16 H 3.250098 4.379139 2.390824 2.602222 2.315696 11 12 13 14 15 11 C 0.000000 12 H 1.100218 0.000000 13 H 1.099632 1.858209 0.000000 14 C 1.382900 2.154986 2.154702 0.000000 15 H 2.154705 3.101211 2.482864 1.099634 0.000000 16 H 2.155009 2.482852 3.101202 1.100216 1.858186 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 1.254736 0.699305 -0.286641 2 1 0 1.842441 1.223514 -1.057266 3 6 0 1.255410 -0.698188 -0.286650 4 1 0 1.843671 -1.221822 -1.057242 5 6 0 0.383059 1.414450 0.512286 6 1 0 0.088850 1.047410 1.507474 7 1 0 0.271067 2.498340 0.370189 8 6 0 0.384416 -1.414122 0.512282 9 1 0 0.273424 -2.498121 0.370222 10 1 0 0.089892 -1.047338 1.507478 11 6 0 -1.456350 0.690810 -0.252063 12 1 0 -2.001336 1.240482 0.529813 13 1 0 -1.301382 1.240887 -1.191525 14 6 0 -1.455668 -0.692090 -0.252092 15 1 0 -1.300079 -1.241977 -1.191567 16 1 0 -2.000167 -1.242370 0.529692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763170 3.8583454 2.4541068 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1993365464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalderTSfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654645763 A.U. after 2 cycles NFock= 1 Conv=0.51D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.03D-09 Max=3.82D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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) Virtual (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 -- -1.36475 -1.17080 -1.10553 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165129 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878544 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165113 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878538 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169133 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890070 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897613 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169142 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897613 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890069 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212141 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895379 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891992 0.000000 0.000000 0.000000 14 C 0.000000 4.212148 0.000000 0.000000 15 H 0.000000 0.000000 0.891997 0.000000 16 H 0.000000 0.000000 0.000000 0.895376 Mulliken charges: 1 1 C -0.165129 2 H 0.121456 3 C -0.165113 4 H 0.121462 5 C -0.169133 6 H 0.109930 7 H 0.102387 8 C -0.169142 9 H 0.102387 10 H 0.109931 11 C -0.212141 12 H 0.104621 13 H 0.108008 14 C -0.212148 15 H 0.108003 16 H 0.104624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043672 3 C -0.043652 5 C 0.043183 8 C 0.043175 11 C 0.000488 14 C 0.000478 APT charges: 1 1 C -0.168972 2 H 0.101521 3 C -0.168928 4 H 0.101529 5 C -0.032808 6 H 0.044904 7 H 0.067345 8 C -0.032832 9 H 0.067342 10 H 0.044904 11 C -0.129093 12 H 0.064631 13 H 0.052445 14 C -0.129095 15 H 0.052435 16 H 0.064633 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067451 3 C -0.067399 5 C 0.079440 8 C 0.079414 11 C -0.012017 14 C -0.012027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= -0.0002 Z= 0.1266 Tot= 0.5605 N-N= 1.421993365464D+02 E-N=-2.403663293983D+02 KE=-2.140086943174D+01 Exact polarizability: 66.758 -0.005 74.363 -8.395 -0.004 41.026 Approx polarizability: 55.343 -0.005 63.272 -7.304 -0.004 28.363 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 --- -956.0877 -2.5412 -1.2383 -0.0032 0.0133 0.1059 Low frequencies --- 2.6050 147.2139 246.6546 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3296464 1.4056986 1.2375055 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 -- -956.0877 147.2139 246.6546 Red. masses -- 6.2260 1.9527 4.8558 Frc consts -- 3.3532 0.0249 0.1741 IR Inten -- 5.6284 0.2692 0.3398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.04 0.00 0.02 0.05 0.12 0.08 0.05 2 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 0.22 0.03 0.09 3 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 0.08 -0.05 4 1 -0.12 0.05 -0.13 -0.02 0.08 -0.11 -0.22 0.03 -0.09 5 6 0.31 0.09 0.08 -0.05 -0.04 0.06 0.25 0.16 0.09 6 1 -0.27 -0.08 -0.16 -0.11 -0.12 0.02 0.07 0.14 0.02 7 1 0.08 0.05 0.05 -0.04 -0.03 0.14 0.25 0.15 0.06 8 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 -0.25 0.16 -0.09 9 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 -0.25 0.15 -0.06 10 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 -0.07 0.14 -0.02 11 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 0.03 -0.23 -0.03 12 1 0.21 0.06 0.09 0.02 0.26 -0.37 0.14 -0.15 -0.03 13 1 0.22 0.06 0.09 0.21 -0.23 -0.29 0.20 -0.27 -0.02 14 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 -0.03 -0.23 0.03 15 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 -0.19 -0.27 0.02 16 1 0.21 -0.06 0.09 -0.02 0.26 0.37 -0.14 -0.15 0.03 4 5 6 A A A Frequencies -- 272.3803 389.5906 422.0802 Red. masses -- 2.8226 2.8256 2.0645 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4653 0.0431 2.4982 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 -0.03 0.12 2 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.01 0.35 3 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 -0.03 -0.12 4 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 5 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 6 1 -0.12 0.12 -0.14 -0.01 0.47 0.02 -0.28 0.02 -0.12 7 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 8 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 9 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 10 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 11 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 12 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 13 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 14 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 15 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 16 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 7 8 9 A A A Frequencies -- 506.0275 629.6187 685.4026 Red. masses -- 3.5557 2.0822 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8491 0.5521 1.2959 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 2 1 0.25 0.07 0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 3 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 4 1 -0.25 0.06 -0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 5 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 0.01 6 1 -0.02 0.18 0.02 0.08 -0.48 -0.19 0.01 -0.03 0.01 7 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 8 6 0.13 0.00 0.08 -0.01 -0.07 0.07 0.00 0.00 0.01 9 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 10 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 11 6 0.26 -0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 12 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 13 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 14 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 15 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 16 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 10 11 12 A A A Frequencies -- 729.4550 816.7515 876.3044 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2741 0.3665 0.3665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 -0.07 -0.02 -0.02 0.01 0.00 0.00 2 1 0.31 0.03 0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 3 6 -0.05 0.00 -0.04 0.07 -0.02 0.02 0.01 0.00 0.00 4 1 0.31 -0.03 0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 5 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 6 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 7 1 0.35 0.11 0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 8 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 9 1 0.35 -0.11 0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 10 1 -0.25 0.14 -0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 11 6 0.02 0.00 0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 12 1 0.00 -0.02 0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 13 1 -0.01 0.01 0.02 0.04 0.02 0.04 0.09 0.42 0.26 14 6 0.02 0.00 0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 15 1 -0.01 -0.01 0.02 -0.04 0.02 -0.04 0.09 -0.42 0.26 16 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 13 14 15 A A A Frequencies -- 916.2059 923.2333 938.4684 Red. masses -- 1.2150 1.1522 1.0717 Frc consts -- 0.6009 0.5786 0.5561 IR Inten -- 2.2397 29.2604 0.9498 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 2 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 3 6 0.01 0.03 -0.02 0.05 0.01 0.05 0.01 0.00 -0.01 4 1 0.08 -0.02 0.06 -0.38 0.05 -0.32 0.01 0.02 -0.03 5 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 6 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 0.06 0.00 0.02 7 1 0.32 0.05 0.02 0.37 0.05 0.13 0.01 0.01 0.03 8 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 9 1 0.32 -0.05 0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 10 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 -0.06 0.00 -0.02 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 -0.05 12 1 -0.28 -0.05 -0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 13 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 14 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 15 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 16 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.05 -0.42 0.03 -0.22 16 17 18 A A A Frequencies -- 984.3560 992.5082 1046.3966 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6398 2.4786 1.3713 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 0.08 0.03 0.03 0.02 0.01 0.00 0.00 2 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 0.04 -0.02 0.01 3 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 -0.01 0.00 0.00 4 1 0.49 -0.04 0.42 -0.02 0.13 -0.12 -0.04 -0.02 -0.01 5 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 6 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 7 1 0.15 0.02 0.06 -0.26 0.11 0.42 0.27 0.06 0.16 8 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 9 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 -0.27 0.06 -0.16 10 1 0.17 -0.02 0.07 0.29 0.29 -0.06 -0.36 0.10 -0.15 11 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 12 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 -0.32 -0.07 -0.17 13 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.11 14 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 15 1 0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.11 16 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 0.32 -0.06 0.17 19 20 21 A A A Frequencies -- 1088.5015 1100.6169 1101.1027 Red. masses -- 1.5751 1.2070 1.3601 Frc consts -- 1.0996 0.8614 0.9716 IR Inten -- 0.1025 35.2775 0.0447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.08 0.00 -0.01 0.02 -0.02 -0.04 0.02 2 1 -0.01 -0.21 -0.02 -0.01 -0.05 -0.01 0.00 -0.14 -0.04 3 6 0.01 -0.06 -0.08 0.00 0.01 0.02 0.02 -0.04 -0.02 4 1 0.01 -0.21 0.02 -0.01 0.05 -0.01 0.00 -0.14 0.04 5 6 -0.04 0.09 -0.05 -0.06 -0.02 -0.04 0.05 0.06 0.02 6 1 0.37 -0.22 -0.02 0.34 0.05 0.10 -0.24 -0.19 -0.15 7 1 -0.21 0.11 0.36 0.26 0.04 0.12 -0.38 0.00 0.01 8 6 0.04 0.09 0.05 -0.06 0.02 -0.04 -0.05 0.06 -0.02 9 1 0.21 0.11 -0.36 0.27 -0.04 0.12 0.38 0.00 -0.01 10 1 -0.37 -0.22 0.02 0.34 -0.05 0.10 0.24 -0.19 0.15 11 6 -0.04 -0.01 -0.01 -0.04 0.00 -0.02 0.08 0.01 0.02 12 1 0.12 0.04 0.06 0.31 0.09 0.15 -0.28 -0.10 -0.13 13 1 0.20 0.01 0.04 0.35 0.11 0.11 -0.30 -0.04 -0.07 14 6 0.04 -0.01 0.01 -0.04 0.00 -0.02 -0.08 0.01 -0.02 15 1 -0.20 0.01 -0.04 0.35 -0.11 0.11 0.30 -0.04 0.07 16 1 -0.12 0.04 -0.06 0.31 -0.09 0.15 0.27 -0.10 0.13 22 23 24 A A A Frequencies -- 1170.6330 1208.3153 1268.0191 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2401 0.4083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 2 1 -0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 3 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 4 1 0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 5 6 0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 6 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 7 1 -0.01 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 8 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 9 1 0.01 0.00 0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 10 1 0.07 -0.03 0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.13 0.47 -0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 13 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.03 -0.45 0.15 0.03 -0.01 0.01 0.01 0.00 0.00 16 1 -0.13 0.47 0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 25 26 27 A A A Frequencies -- 1353.7020 1370.8543 1393.0721 Red. masses -- 1.1965 1.2488 1.1026 Frc consts -- 1.2918 1.3826 1.2607 IR Inten -- 0.0220 0.4080 0.7286 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.04 0.05 0.05 -0.05 0.03 -0.03 -0.03 2 1 0.09 -0.13 -0.10 0.14 -0.18 -0.13 -0.03 0.13 0.03 3 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 -0.03 -0.03 0.03 4 1 0.09 0.13 -0.10 0.14 0.18 -0.13 0.03 0.13 -0.03 5 6 -0.02 0.02 0.04 -0.04 0.00 0.04 0.02 -0.02 -0.03 6 1 -0.16 0.19 0.06 -0.15 0.36 0.14 -0.13 0.40 0.10 7 1 -0.10 0.03 0.11 -0.08 0.04 0.22 -0.22 0.03 0.40 8 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 -0.02 -0.02 0.03 9 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 0.22 0.03 -0.40 10 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 0.13 0.40 -0.10 11 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 -0.03 0.00 12 1 0.08 0.39 -0.16 0.02 -0.25 0.17 0.02 0.17 -0.12 13 1 -0.07 0.39 0.17 0.11 -0.26 -0.12 -0.07 0.16 0.09 14 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 -0.03 0.00 15 1 -0.07 -0.39 0.17 0.11 0.26 -0.12 0.07 0.16 -0.09 16 1 0.08 -0.39 -0.16 0.02 0.25 0.17 -0.02 0.17 0.12 28 29 30 A A A Frequencies -- 1395.6028 1484.0931 1540.6190 Red. masses -- 1.1157 1.8384 3.7967 Frc consts -- 1.2803 2.3857 5.3094 IR Inten -- 0.2959 0.9732 3.6774 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.06 -0.07 0.05 0.01 -0.20 -0.01 2 1 -0.02 0.06 0.02 -0.09 0.07 0.12 -0.12 0.05 0.05 3 6 -0.01 -0.01 0.02 -0.06 0.07 0.05 0.01 0.20 -0.01 4 1 0.02 0.06 -0.02 -0.09 -0.07 0.12 -0.12 -0.05 0.05 5 6 0.01 -0.01 -0.01 0.08 -0.08 -0.11 0.06 0.04 0.01 6 1 -0.08 0.17 0.04 -0.03 0.42 0.07 -0.19 -0.02 -0.08 7 1 -0.10 0.01 0.17 -0.20 -0.03 0.43 -0.21 0.00 0.09 8 6 -0.01 -0.01 0.01 0.08 0.08 -0.11 0.06 -0.04 0.01 9 1 0.10 0.01 -0.17 -0.20 0.03 0.43 -0.21 0.00 0.09 10 1 0.08 0.17 -0.04 -0.03 -0.42 0.07 -0.19 0.02 -0.08 11 6 -0.01 0.06 0.00 0.02 -0.05 0.01 -0.06 0.28 -0.02 12 1 -0.03 -0.36 0.27 -0.05 0.04 -0.10 0.08 -0.11 0.33 13 1 0.16 -0.37 -0.22 -0.08 0.04 0.04 0.28 -0.12 -0.18 14 6 0.01 0.06 0.00 0.02 0.05 0.01 -0.06 -0.28 -0.02 15 1 -0.16 -0.37 0.22 -0.08 -0.04 0.04 0.28 0.12 -0.18 16 1 0.03 -0.36 -0.27 -0.05 -0.04 -0.10 0.08 0.11 0.33 31 32 33 A A A Frequencies -- 1689.7482 1720.4437 3144.6722 Red. masses -- 6.6527 8.8676 1.0978 Frc consts -- 11.1916 15.4646 6.3964 IR Inten -- 3.8894 0.0620 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 2 1 0.05 -0.36 0.01 0.07 0.00 0.01 0.05 0.04 -0.06 3 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 4 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 -0.05 0.04 0.06 5 6 0.20 -0.19 -0.20 0.09 -0.15 -0.12 0.00 0.01 -0.01 6 1 0.06 0.21 -0.09 0.12 0.18 0.01 -0.05 -0.06 0.17 7 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 0.01 -0.08 0.01 8 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 0.01 0.01 9 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 -0.01 -0.09 -0.01 10 1 -0.06 0.21 0.09 0.12 -0.18 0.01 0.05 -0.06 -0.17 11 6 0.01 0.01 0.01 0.02 0.31 0.01 -0.02 0.00 0.06 12 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 0.25 -0.26 -0.34 13 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 0.06 0.24 -0.38 14 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 0.02 0.00 -0.06 15 1 0.01 -0.01 0.01 0.03 0.03 -0.18 -0.06 0.24 0.38 16 1 0.05 -0.02 0.02 -0.13 0.03 0.14 -0.25 -0.26 0.34 34 35 36 A A A Frequencies -- 3149.1919 3150.6621 3174.2107 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3834 6.5811 IR Inten -- 3.0270 0.7790 7.6449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 2 1 0.14 0.12 -0.18 0.19 0.17 -0.24 0.04 0.03 -0.05 3 6 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 4 1 0.14 -0.13 -0.18 -0.19 0.17 0.24 0.03 -0.03 -0.04 5 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 6 1 -0.16 -0.18 0.52 -0.14 -0.16 0.46 0.00 0.00 0.01 7 1 0.04 -0.30 0.02 0.04 -0.28 0.02 0.01 -0.05 0.01 8 6 0.01 -0.04 -0.04 -0.01 0.03 0.04 0.00 0.00 0.00 9 1 0.04 0.31 0.02 -0.04 -0.27 -0.02 0.01 0.05 0.01 10 1 -0.16 0.18 0.53 0.14 -0.15 -0.45 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.03 -0.01 -0.06 12 1 0.02 -0.03 -0.04 -0.08 0.08 0.11 -0.28 0.30 0.40 13 1 0.00 0.02 -0.02 -0.02 -0.08 0.12 -0.05 -0.22 0.33 14 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 0.01 -0.06 15 1 0.00 -0.02 -0.02 0.02 -0.08 -0.12 -0.05 0.22 0.33 16 1 0.02 0.03 -0.03 0.08 0.09 -0.11 -0.28 -0.30 0.40 37 38 39 A A A Frequencies -- 3174.5978 3183.4638 3187.2441 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4835 6.2886 IR Inten -- 12.3774 42.2080 18.2852 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 0.03 0.02 -0.04 0.00 0.00 0.00 2 1 -0.33 -0.29 0.42 -0.35 -0.31 0.45 0.04 0.04 -0.06 3 6 -0.03 0.02 0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 4 1 0.33 -0.29 -0.42 -0.35 0.31 0.45 0.04 -0.04 -0.06 5 6 0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 6 1 -0.08 -0.08 0.25 -0.07 -0.07 0.22 0.02 0.03 -0.06 7 1 0.03 -0.21 0.02 0.01 -0.09 0.00 0.01 -0.07 0.01 8 6 -0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 9 1 -0.03 -0.21 -0.02 0.01 0.09 0.00 0.01 0.07 0.01 10 1 0.08 -0.08 -0.25 -0.07 0.07 0.22 0.02 -0.03 -0.06 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.02 12 1 0.00 0.00 0.00 -0.05 0.05 0.07 -0.19 0.18 0.29 13 1 0.00 -0.01 0.03 0.01 0.02 -0.04 0.09 0.28 -0.49 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.02 15 1 0.00 -0.01 -0.02 0.01 -0.02 -0.04 0.09 -0.28 -0.49 16 1 0.00 0.00 0.00 -0.05 -0.05 0.07 -0.19 -0.18 0.29 40 41 42 A A A Frequencies -- 3195.9053 3197.8585 3198.5662 Red. masses -- 1.0518 1.0549 1.0504 Frc consts -- 6.3293 6.3561 6.3319 IR Inten -- 2.2353 4.4166 40.6690 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 -0.01 -0.01 0.02 0.02 0.02 -0.03 0.02 0.02 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 -0.02 0.02 0.03 5 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 -0.01 0.02 0.01 6 1 -0.07 -0.11 0.25 -0.08 -0.12 0.29 0.06 0.09 -0.21 7 1 -0.05 0.46 -0.07 -0.07 0.61 -0.09 0.04 -0.37 0.05 8 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 0.01 0.02 -0.01 9 1 0.05 0.46 0.07 -0.06 -0.61 -0.09 -0.04 -0.36 -0.05 10 1 0.07 -0.11 -0.25 -0.08 0.13 0.29 -0.06 0.09 0.21 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 12 1 0.14 -0.14 -0.21 -0.04 0.04 0.06 0.18 -0.18 -0.27 13 1 -0.05 -0.16 0.29 0.01 0.03 -0.05 -0.06 -0.19 0.34 14 6 0.01 0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.00 15 1 0.05 -0.16 -0.29 0.01 -0.03 -0.05 0.06 -0.19 -0.34 16 1 -0.14 -0.14 0.21 -0.04 -0.04 0.06 -0.18 -0.18 0.27 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 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 -- 412.38813 467.75004 735.39636 X 0.99964 -0.00020 -0.02693 Y 0.00020 1.00000 -0.00002 Z 0.02693 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37632 3.85835 2.45411 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.3 (Joules/Mol) 88.86839 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.81 354.88 391.89 560.53 607.28 (Kelvin) 728.06 905.88 986.14 1049.52 1175.12 1260.80 1318.21 1328.33 1350.24 1416.27 1428.00 1505.53 1566.11 1583.54 1584.24 1684.28 1738.49 1824.39 1947.67 1972.35 2004.32 2007.96 2135.28 2216.60 2431.17 2475.33 4524.48 4530.98 4533.09 4566.98 4567.53 4580.29 4585.73 4598.19 4601.00 4602.02 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112360 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207923D-51 -51.682097 -119.002426 Total V=0 0.287613D+14 13.458808 30.990051 Vib (Bot) 0.527641D-64 -64.277661 -148.004785 Vib (Bot) 1 0.137847D+01 0.139399 0.320978 Vib (Bot) 2 0.792523D+00 -0.100988 -0.232534 Vib (Bot) 3 0.708664D+00 -0.149559 -0.344373 Vib (Bot) 4 0.460955D+00 -0.336342 -0.774455 Vib (Bot) 5 0.415347D+00 -0.381589 -0.878640 Vib (Bot) 6 0.323049D+00 -0.490731 -1.129950 Vib (V=0) 0.729867D+01 0.863244 1.987692 Vib (V=0) 1 0.196635D+01 0.293662 0.676181 Vib (V=0) 2 0.143707D+01 0.157477 0.362603 Vib (V=0) 3 0.136730D+01 0.135863 0.312836 Vib (V=0) 4 0.118006D+01 0.071903 0.165564 Vib (V=0) 5 0.115001D+01 0.060702 0.139771 Vib (V=0) 6 0.109528D+01 0.039526 0.091012 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134824D+06 5.129767 11.811725 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007475 -0.000007213 0.000004054 2 1 -0.000002307 -0.000000020 0.000000118 3 6 -0.000002695 -0.000011115 0.000001025 4 1 0.000001457 0.000000674 -0.000000896 5 6 -0.000019974 0.000006671 -0.000006836 6 1 -0.000001471 0.000001361 0.000002376 7 1 -0.000001408 0.000000307 0.000001042 8 6 -0.000009243 0.000006104 0.000011344 9 1 0.000000278 -0.000001027 -0.000000514 10 1 0.000001383 -0.000000549 -0.000002901 11 6 0.000012171 0.000010922 0.000000438 12 1 0.000002221 -0.000000998 -0.000001012 13 1 -0.000003085 -0.000001605 -0.000001180 14 6 0.000015594 -0.000001132 -0.000007521 15 1 -0.000000276 -0.000000585 -0.000002632 16 1 -0.000000119 -0.000001795 0.000003095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019974 RMS 0.000005846 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015824 RMS 0.000003302 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09591 0.00173 0.01117 0.01185 0.01222 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03323 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06488 Eigenvalues --- 0.06679 0.06758 0.08098 0.10013 0.11567 Eigenvalues --- 0.11661 0.13405 0.15900 0.34582 0.34606 Eigenvalues --- 0.34658 0.34681 0.35458 0.36050 0.36506 Eigenvalues --- 0.36919 0.37147 0.37438 0.46856 0.60913 Eigenvalues --- 0.61218 0.72708 Eigenvectors required to have negative eigenvalues: R8 R11 D43 D39 R14 1 -0.57800 -0.57797 0.17507 -0.17506 0.15639 D8 D12 D5 D15 R2 1 0.15252 -0.15252 0.14059 -0.14058 -0.13471 Angle between quadratic step and forces= 82.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64088 -0.00001 0.00000 -0.00003 -0.00003 2.64085 R3 2.61134 -0.00001 0.00000 0.00000 0.00000 2.61134 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61130 0.00001 0.00000 0.00004 0.00004 2.61134 R6 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R7 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R8 4.00484 0.00002 0.00000 -0.00001 -0.00001 4.00483 R9 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R10 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08015 R11 4.00493 0.00001 0.00000 -0.00010 -0.00010 4.00483 R12 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R13 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R14 2.61330 0.00000 0.00000 0.00003 0.00003 2.61333 R15 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R16 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A1 2.06632 0.00000 0.00000 0.00002 0.00002 2.06635 A2 2.08817 0.00000 0.00000 0.00003 0.00003 2.08820 A3 2.11511 0.00000 0.00000 -0.00004 -0.00004 2.11507 A4 2.06633 0.00000 0.00000 0.00002 0.00002 2.06635 A5 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A6 2.08822 0.00000 0.00000 -0.00002 -0.00002 2.08820 A7 2.11617 0.00000 0.00000 -0.00002 -0.00002 2.11615 A8 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A9 1.73378 0.00000 0.00000 0.00001 0.00001 1.73379 A10 2.00266 0.00000 0.00000 -0.00001 -0.00001 2.00265 A11 1.55103 0.00000 0.00000 0.00004 0.00004 1.55107 A12 1.77389 0.00000 0.00000 0.00003 0.00003 1.77392 A13 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09438 A14 2.11616 0.00000 0.00000 -0.00001 -0.00001 2.11615 A15 1.73374 0.00000 0.00000 0.00005 0.00005 1.73379 A16 2.00264 0.00000 0.00000 0.00001 0.00001 2.00265 A17 1.77394 0.00000 0.00000 -0.00002 -0.00002 1.77392 A18 1.55104 0.00000 0.00000 0.00003 0.00003 1.55107 A19 1.57383 0.00000 0.00000 0.00005 0.00005 1.57387 A20 1.58580 0.00000 0.00000 -0.00002 -0.00002 1.58578 A21 1.91882 0.00000 0.00000 0.00003 0.00003 1.91884 A22 2.01200 0.00000 0.00000 -0.00001 -0.00001 2.01199 A23 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A24 2.09457 0.00000 0.00000 -0.00002 -0.00002 2.09455 A25 1.91889 -0.00001 0.00000 -0.00005 -0.00005 1.91884 A26 1.58572 0.00000 0.00000 0.00006 0.00006 1.58578 A27 1.57381 0.00000 0.00000 0.00006 0.00006 1.57387 A28 2.09457 0.00000 0.00000 -0.00002 -0.00002 2.09455 A29 2.09428 0.00000 0.00000 -0.00004 -0.00004 2.09424 A30 2.01196 0.00000 0.00000 0.00003 0.00003 2.01199 D1 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D2 -2.96462 0.00000 0.00000 -0.00005 -0.00005 -2.96467 D3 2.96468 0.00000 0.00000 -0.00001 -0.00001 2.96467 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.71663 0.00000 0.00000 0.00012 0.00012 -2.71651 D6 0.01120 0.00000 0.00000 0.00003 0.00003 0.01123 D7 1.91933 0.00000 0.00000 0.00006 0.00006 1.91940 D8 0.60413 0.00000 0.00000 0.00006 0.00006 0.60419 D9 -2.95123 0.00000 0.00000 -0.00003 -0.00003 -2.95126 D10 -1.04310 0.00000 0.00000 0.00001 0.00001 -1.04308 D11 2.95123 0.00000 0.00000 0.00002 0.00002 2.95126 D12 -0.60415 0.00000 0.00000 -0.00004 -0.00004 -0.60419 D13 1.04306 0.00000 0.00000 0.00002 0.00002 1.04308 D14 -0.01126 0.00000 0.00000 0.00004 0.00004 -0.01123 D15 2.71654 0.00000 0.00000 -0.00003 -0.00003 2.71651 D16 -1.91944 0.00000 0.00000 0.00004 0.00004 -1.91940 D17 3.03744 0.00000 0.00000 0.00008 0.00008 3.03753 D18 -1.23363 0.00000 0.00000 0.00008 0.00008 -1.23356 D19 0.90469 0.00000 0.00000 0.00005 0.00005 0.90475 D20 0.91680 0.00000 0.00000 0.00010 0.00010 0.91690 D21 2.92891 0.00000 0.00000 0.00009 0.00009 2.92900 D22 -1.21595 0.00000 0.00000 0.00007 0.00007 -1.21588 D23 -1.09114 0.00000 0.00000 0.00010 0.00010 -1.09105 D24 0.92096 0.00000 0.00000 0.00009 0.00009 0.92105 D25 3.05929 0.00000 0.00000 0.00007 0.00007 3.05936 D26 -0.90477 0.00000 0.00000 0.00002 0.00002 -0.90475 D27 1.23354 0.00000 0.00000 0.00002 0.00002 1.23356 D28 -3.03758 0.00000 0.00000 0.00005 0.00005 -3.03753 D29 -3.05939 0.00000 0.00000 0.00003 0.00003 -3.05936 D30 -0.92108 0.00000 0.00000 0.00003 0.00003 -0.92105 D31 1.09099 0.00000 0.00000 0.00006 0.00006 1.09105 D32 1.21586 0.00000 0.00000 0.00002 0.00002 1.21588 D33 -2.92901 0.00000 0.00000 0.00002 0.00002 -2.92900 D34 -0.91694 0.00000 0.00000 0.00005 0.00005 -0.91690 D35 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D36 -1.80071 0.00000 0.00000 -0.00006 -0.00006 -1.80077 D37 1.78563 0.00000 0.00000 -0.00001 -0.00001 1.78562 D38 -1.78551 0.00000 0.00000 -0.00011 -0.00011 -1.78562 D39 2.69694 0.00000 0.00000 -0.00014 -0.00014 2.69679 D40 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D41 1.80082 0.00000 0.00000 -0.00005 -0.00005 1.80077 D42 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D43 -2.69677 0.00000 0.00000 -0.00003 -0.00003 -2.69679 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000145 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-8.736043D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3818 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1008 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0989 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1193 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1193 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3916 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6436 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.1869 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3918 -DE/DX = 0.0 ! ! A5 A(1,3,8) 121.1844 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.6465 -DE/DX = 0.0 ! ! A7 A(1,5,6) 121.2476 -DE/DX = 0.0 ! ! A8 A(1,5,7) 119.9991 -DE/DX = 0.0 ! ! A9 A(1,5,11) 99.3385 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.7437 -DE/DX = 0.0 ! ! A11 A(6,5,11) 88.8676 -DE/DX = 0.0 ! ! A12 A(7,5,11) 101.6366 -DE/DX = 0.0 ! ! A13 A(3,8,9) 120.0002 -DE/DX = 0.0 ! ! A14 A(3,8,10) 121.2469 -DE/DX = 0.0 ! ! A15 A(3,8,14) 99.3362 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.7428 -DE/DX = 0.0 ! ! A17 A(9,8,14) 101.6395 -DE/DX = 0.0 ! ! A18 A(10,8,14) 88.8683 -DE/DX = 0.0 ! ! A19 A(5,11,12) 90.1735 -DE/DX = 0.0 ! ! A20 A(5,11,13) 90.8598 -DE/DX = 0.0 ! ! A21 A(5,11,14) 109.9401 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.2792 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.9909 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.0099 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.9446 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.855 -DE/DX = 0.0 ! ! A27 A(8,14,16) 90.1727 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.01 -DE/DX = 0.0 ! ! A29 A(11,14,16) 119.9932 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.277 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0037 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -169.86 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 169.8635 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) -0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -155.6513 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 0.6419 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) 109.9698 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 34.6139 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -169.0929 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) -59.765 -DE/DX = 0.0 ! ! D11 D(1,3,8,9) 169.0932 -DE/DX = 0.0 ! ! D12 D(1,3,8,10) -34.6152 -DE/DX = 0.0 ! ! D13 D(1,3,8,14) 59.7629 -DE/DX = 0.0 ! ! D14 D(4,3,8,9) -0.6454 -DE/DX = 0.0 ! ! D15 D(4,3,8,10) 155.6462 -DE/DX = 0.0 ! ! D16 D(4,3,8,14) -109.9756 -DE/DX = 0.0 ! ! D17 D(1,5,11,12) 174.0326 -DE/DX = 0.0 ! ! D18 D(1,5,11,13) -70.6821 -DE/DX = 0.0 ! ! D19 D(1,5,11,14) 51.835 -DE/DX = 0.0 ! ! D20 D(6,5,11,12) 52.5287 -DE/DX = 0.0 ! ! D21 D(6,5,11,13) 167.814 -DE/DX = 0.0 ! ! D22 D(6,5,11,14) -69.6689 -DE/DX = 0.0 ! ! D23 D(7,5,11,12) -62.5179 -DE/DX = 0.0 ! ! D24 D(7,5,11,13) 52.7674 -DE/DX = 0.0 ! ! D25 D(7,5,11,14) 175.2844 -DE/DX = 0.0 ! ! D26 D(3,8,14,11) -51.8394 -DE/DX = 0.0 ! ! D27 D(3,8,14,15) 70.6768 -DE/DX = 0.0 ! ! D28 D(3,8,14,16) -174.0403 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -175.2901 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -52.774 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 62.509 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 69.6638 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -167.82 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -52.5371 -DE/DX = 0.0 ! ! D35 D(5,11,14,8) 0.0019 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) -103.1729 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) 102.309 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -102.3021 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 154.5231 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.005 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 103.1796 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0048 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 14 16:05:14 2015.