Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2084. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Transition\p tfguess1b.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity ------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-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 -1.5294 0.68878 -0.23021 C -1.52988 -0.68722 -0.23048 H -1.42275 1.22388 -1.15153 H -2.03713 1.22155 0.55165 H -2.03849 -1.21989 0.5509 H -1.42387 -1.2219 -1.15213 C 1.293 -0.69792 -0.29081 C 0.42716 -1.41276 0.49443 H 1.82713 -1.20743 -1.07157 H 0.12334 -1.04369 1.45254 H 0.35567 -2.47869 0.38146 C 1.29391 0.69636 -0.29092 C 0.42915 1.41253 0.4942 H 1.82877 1.20509 -1.07169 H 0.35917 2.47851 0.38085 H 0.12454 1.04408 1.45228 Add virtual bond connecting atoms C8 and C2 Dist= 4.18D+00. Add virtual bond connecting atoms H10 and H5 Dist= 4.44D+00. Add virtual bond connecting atoms C13 and C1 Dist= 4.18D+00. Add virtual bond connecting atoms H16 and H4 Dist= 4.44D+00. The following ModRedundant input section has been read: B 2 8 D B 1 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.376 estimate D2E/DX2 ! ! R2 R(1,3) 1.0708 estimate D2E/DX2 ! ! R3 R(1,4) 1.0737 estimate D2E/DX2 ! ! R4 R(1,13) 2.2101 calc D2E/DXDY, step= 0.0026 ! ! R5 R(2,5) 1.0738 estimate D2E/DX2 ! ! R6 R(2,6) 1.0708 estimate D2E/DX2 ! ! R7 R(2,8) 2.2095 calc D2E/DXDY, step= 0.0026 ! ! R8 R(4,16) 2.3485 estimate D2E/DX2 ! ! R9 R(5,10) 2.3489 estimate D2E/DX2 ! ! R10 R(7,8) 1.3701 estimate D2E/DX2 ! ! R11 R(7,9) 1.0745 estimate D2E/DX2 ! ! R12 R(7,12) 1.3943 estimate D2E/DX2 ! ! R13 R(8,10) 1.0708 estimate D2E/DX2 ! ! R14 R(8,11) 1.0743 estimate D2E/DX2 ! ! R15 R(12,13) 1.3701 estimate D2E/DX2 ! ! R16 R(12,14) 1.0745 estimate D2E/DX2 ! ! R17 R(13,15) 1.0743 estimate D2E/DX2 ! ! R18 R(13,16) 1.0707 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9737 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.7457 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.1379 estimate D2E/DX2 ! ! A4 A(3,1,4) 115.1936 estimate D2E/DX2 ! ! A5 A(3,1,13) 91.7253 estimate D2E/DX2 ! ! A6 A(4,1,13) 91.0246 estimate D2E/DX2 ! ! A7 A(1,2,5) 119.7418 estimate D2E/DX2 ! ! A8 A(1,2,6) 119.965 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.1475 estimate D2E/DX2 ! ! A10 A(5,2,6) 115.1851 estimate D2E/DX2 ! ! A11 A(5,2,8) 91.0258 estimate D2E/DX2 ! ! A12 A(6,2,8) 91.7615 estimate D2E/DX2 ! ! A13 A(1,4,16) 78.8436 estimate D2E/DX2 ! ! A14 A(2,5,10) 78.8241 estimate D2E/DX2 ! ! A15 A(8,7,9) 118.8943 estimate D2E/DX2 ! ! A16 A(8,7,12) 121.4786 estimate D2E/DX2 ! ! A17 A(9,7,12) 118.2824 estimate D2E/DX2 ! ! A18 A(2,8,7) 101.5593 estimate D2E/DX2 ! ! A19 A(2,8,10) 85.9322 estimate D2E/DX2 ! ! A20 A(2,8,11) 103.4371 estimate D2E/DX2 ! ! A21 A(7,8,10) 120.8172 estimate D2E/DX2 ! ! A22 A(7,8,11) 119.964 estimate D2E/DX2 ! ! A23 A(10,8,11) 114.6593 estimate D2E/DX2 ! ! A24 A(5,10,8) 83.7894 estimate D2E/DX2 ! ! A25 A(7,12,13) 121.4847 estimate D2E/DX2 ! ! A26 A(7,12,14) 118.2845 estimate D2E/DX2 ! ! A27 A(13,12,14) 118.8882 estimate D2E/DX2 ! ! A28 A(1,13,12) 101.5562 estimate D2E/DX2 ! ! A29 A(1,13,15) 103.4519 estimate D2E/DX2 ! ! A30 A(1,13,16) 85.8995 estimate D2E/DX2 ! ! A31 A(12,13,15) 119.9565 estimate D2E/DX2 ! ! A32 A(12,13,16) 120.8269 estimate D2E/DX2 ! ! A33 A(15,13,16) 114.6663 estimate D2E/DX2 ! ! A34 A(4,16,13) 83.8407 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -153.5437 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -0.0181 estimate D2E/DX2 ! ! D3 D(3,1,2,8) 103.735 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 0.0357 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 153.5613 estimate D2E/DX2 ! ! D6 D(4,1,2,8) -102.6856 estimate D2E/DX2 ! ! D7 D(13,1,2,5) 102.7509 estimate D2E/DX2 ! ! D8 D(13,1,2,6) -103.7235 estimate D2E/DX2 ! ! D9 D(13,1,2,8) 0.0296 estimate D2E/DX2 ! ! D10 D(2,1,4,16) 91.4008 estimate D2E/DX2 ! ! D11 D(3,1,4,16) -113.8111 estimate D2E/DX2 ! ! D12 D(13,1,4,16) -21.4216 estimate D2E/DX2 ! ! D13 D(2,1,13,12) 50.536 estimate D2E/DX2 ! ! D14 D(2,1,13,15) 175.4929 estimate D2E/DX2 ! ! D15 D(2,1,13,16) -70.11 estimate D2E/DX2 ! ! D16 D(3,1,13,12) -72.1151 estimate D2E/DX2 ! ! D17 D(3,1,13,15) 52.8418 estimate D2E/DX2 ! ! D18 D(3,1,13,16) 167.2389 estimate D2E/DX2 ! ! D19 D(4,1,13,12) 172.6407 estimate D2E/DX2 ! ! D20 D(4,1,13,15) -62.4025 estimate D2E/DX2 ! ! D21 D(4,1,13,16) 51.9946 estimate D2E/DX2 ! ! D22 D(1,2,5,10) -91.3957 estimate D2E/DX2 ! ! D23 D(6,2,5,10) 113.8675 estimate D2E/DX2 ! ! D24 D(8,2,5,10) 21.4378 estimate D2E/DX2 ! ! D25 D(1,2,8,7) -50.5915 estimate D2E/DX2 ! ! D26 D(1,2,8,10) 70.0512 estimate D2E/DX2 ! ! D27 D(1,2,8,11) -175.5519 estimate D2E/DX2 ! ! D28 D(5,2,8,7) -172.6947 estimate D2E/DX2 ! ! D29 D(5,2,8,10) -52.052 estimate D2E/DX2 ! ! D30 D(5,2,8,11) 62.3449 estimate D2E/DX2 ! ! D31 D(6,2,8,7) 72.0683 estimate D2E/DX2 ! ! D32 D(6,2,8,10) -167.2891 estimate D2E/DX2 ! ! D33 D(6,2,8,11) -52.8921 estimate D2E/DX2 ! ! D34 D(1,4,16,13) 49.2987 estimate D2E/DX2 ! ! D35 D(2,5,10,8) -49.3342 estimate D2E/DX2 ! ! D36 D(9,7,8,2) -107.7011 estimate D2E/DX2 ! ! D37 D(9,7,8,10) 160.1384 estimate D2E/DX2 ! ! D38 D(9,7,8,11) 5.3589 estimate D2E/DX2 ! ! D39 D(12,7,8,2) 58.8301 estimate D2E/DX2 ! ! D40 D(12,7,8,10) -33.3304 estimate D2E/DX2 ! ! D41 D(12,7,8,11) 171.8901 estimate D2E/DX2 ! ! D42 D(8,7,12,13) 0.0046 estimate D2E/DX2 ! ! D43 D(8,7,12,14) -166.616 estimate D2E/DX2 ! ! D44 D(9,7,12,13) 166.6154 estimate D2E/DX2 ! ! D45 D(9,7,12,14) -0.0052 estimate D2E/DX2 ! ! D46 D(2,8,10,5) 21.2568 estimate D2E/DX2 ! ! D47 D(7,8,10,5) 122.2966 estimate D2E/DX2 ! ! D48 D(11,8,10,5) -81.6692 estimate D2E/DX2 ! ! D49 D(7,12,13,1) -58.8127 estimate D2E/DX2 ! ! D50 D(7,12,13,15) -171.8855 estimate D2E/DX2 ! ! D51 D(7,12,13,16) 33.3093 estimate D2E/DX2 ! ! D52 D(14,12,13,1) 107.7294 estimate D2E/DX2 ! ! D53 D(14,12,13,15) -5.3433 estimate D2E/DX2 ! ! D54 D(14,12,13,16) -160.1486 estimate D2E/DX2 ! ! D55 D(1,13,16,4) -21.241 estimate D2E/DX2 ! ! D56 D(12,13,16,4) -122.2583 estimate D2E/DX2 ! ! D57 D(15,13,16,4) 81.6867 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 -1.529402 0.688781 -0.230213 2 6 0 -1.529878 -0.687224 -0.230480 3 1 0 -1.422747 1.223875 -1.151526 4 1 0 -2.037130 1.221547 0.551650 5 1 0 -2.038489 -1.219887 0.550903 6 1 0 -1.423873 -1.221901 -1.152128 7 6 0 1.293000 -0.697924 -0.290812 8 6 0 0.427160 -1.412761 0.494426 9 1 0 1.827134 -1.207428 -1.071565 10 1 0 0.123337 -1.043688 1.452542 11 1 0 0.355673 -2.478692 0.381456 12 6 0 1.293905 0.696355 -0.290916 13 6 0 0.429152 1.412525 0.494199 14 1 0 1.828765 1.205089 -1.071688 15 1 0 0.359168 2.478506 0.380847 16 1 0 0.124539 1.044077 1.452284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376005 0.000000 3 H 1.070756 2.124171 0.000000 4 H 1.073749 2.124250 1.810602 0.000000 5 H 2.124223 1.073766 3.041279 2.441434 0.000000 6 H 2.124093 1.070771 2.445776 3.041280 1.810545 7 C 3.145247 2.823543 3.436484 3.934956 3.475593 8 C 2.961371 2.209500 3.617066 3.607711 2.473826 9 H 3.945861 3.499652 4.059477 4.844304 4.192326 10 H 2.926544 2.385948 3.783304 3.257378 2.348934 11 H 3.736380 2.671914 4.384269 4.409789 2.710224 12 C 2.823970 3.145106 2.898124 3.475851 3.935161 13 C 2.210093 2.961740 2.484659 2.474332 3.608609 14 H 3.500277 3.945752 3.252546 4.192928 4.844478 15 H 2.672678 3.736852 2.664111 2.711340 4.410872 16 H 2.385907 2.926806 3.034180 2.348500 3.258329 6 7 8 9 10 6 H 0.000000 7 C 2.897899 0.000000 8 C 2.484732 1.370135 0.000000 9 H 3.252037 1.074462 2.110549 0.000000 10 H 3.034786 2.127662 1.070752 3.049730 0.000000 11 H 2.664242 2.121712 1.074282 2.427464 1.805669 12 C 3.436235 1.394279 2.411717 2.125591 2.727201 13 C 3.617222 2.411736 2.825287 3.357101 2.654228 14 H 4.059114 2.125622 3.357134 2.412518 3.786452 15 H 4.384320 3.378295 3.893518 4.224989 3.689173 16 H 3.783543 2.727316 2.654265 3.786544 2.087765 11 12 13 14 15 11 H 0.000000 12 C 3.378356 0.000000 13 C 3.893543 1.370074 0.000000 14 H 4.225147 1.074472 2.110438 0.000000 15 H 4.957199 2.121570 1.074273 2.427172 0.000000 16 H 3.689173 2.127692 1.070733 3.049712 1.805717 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 1.529402 -0.688780 -0.230213 2 6 0 1.529878 0.687225 -0.230480 3 1 0 1.422747 -1.223874 -1.151526 4 1 0 2.037130 -1.221546 0.551650 5 1 0 2.038489 1.219888 0.550903 6 1 0 1.423873 1.221902 -1.152128 7 6 0 -1.293000 0.697924 -0.290812 8 6 0 -0.427161 1.412761 0.494426 9 1 0 -1.827134 1.207428 -1.071565 10 1 0 -0.123337 1.043688 1.452542 11 1 0 -0.355674 2.478692 0.381456 12 6 0 -1.293905 -0.696355 -0.290916 13 6 0 -0.429152 -1.412525 0.494199 14 1 0 -1.828765 -1.205089 -1.071688 15 1 0 -0.359167 -2.478506 0.380847 16 1 0 -0.124539 -1.044077 1.452284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4443968 3.6245014 2.3547727 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5528111903 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208300 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17189 -11.17142 -11.16235 -11.16212 -11.15594 Alpha occ. eigenvalues -- -11.15554 -1.09752 -1.01486 -0.97891 -0.84879 Alpha occ. eigenvalues -- -0.79313 -0.71240 -0.67582 -0.63967 -0.59519 Alpha occ. eigenvalues -- -0.56711 -0.56500 -0.51448 -0.50042 -0.48113 Alpha occ. eigenvalues -- -0.47760 -0.30291 -0.30086 Alpha virt. eigenvalues -- 0.14235 0.17299 0.26625 0.28092 0.31649 Alpha virt. eigenvalues -- 0.32853 0.33396 0.33550 0.35653 0.39608 Alpha virt. eigenvalues -- 0.39624 0.43801 0.44666 0.49566 0.53388 Alpha virt. eigenvalues -- 0.60230 0.66369 0.83946 0.88191 0.92832 Alpha virt. eigenvalues -- 0.97470 1.00374 1.00714 1.02726 1.06609 Alpha virt. eigenvalues -- 1.08577 1.08627 1.10668 1.12702 1.18703 Alpha virt. eigenvalues -- 1.20785 1.30191 1.31995 1.32444 1.33317 Alpha virt. eigenvalues -- 1.37301 1.38086 1.39954 1.42615 1.44073 Alpha virt. eigenvalues -- 1.47230 1.52602 1.57284 1.63132 1.67555 Alpha virt. eigenvalues -- 1.78609 1.88056 1.92901 2.21295 2.29918 Alpha virt. eigenvalues -- 2.77250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343532 0.439495 0.396636 0.392406 -0.049503 -0.046157 2 C 0.439495 5.343643 -0.046152 -0.049512 0.392397 0.396631 3 H 0.396636 -0.046152 0.461685 -0.024549 0.002163 -0.002514 4 H 0.392406 -0.049512 -0.024549 0.478556 -0.002411 0.002164 5 H -0.049503 0.392397 0.002163 -0.002411 0.478558 -0.024556 6 H -0.046157 0.396631 -0.002514 0.002164 -0.024556 0.461737 7 C -0.023522 -0.028766 0.000718 0.000117 0.000490 -0.003445 8 C -0.016148 0.057115 0.000841 0.001088 -0.010761 -0.010071 9 H -0.000029 0.000680 0.000006 0.000001 -0.000007 0.000068 10 H -0.004670 -0.018131 0.000012 0.000160 -0.001607 0.000590 11 H 0.000407 -0.005131 -0.000011 -0.000009 -0.000035 -0.000222 12 C -0.028701 -0.023509 -0.003442 0.000490 0.000117 0.000719 13 C 0.057119 -0.016115 -0.010060 -0.010739 0.001087 0.000840 14 H 0.000679 -0.000029 0.000068 -0.000007 0.000001 0.000006 15 H -0.005118 0.000406 -0.000222 -0.000034 -0.000009 -0.000011 16 H -0.018110 -0.004663 0.000590 -0.001606 0.000159 0.000012 7 8 9 10 11 12 1 C -0.023522 -0.016148 -0.000029 -0.004670 0.000407 -0.028701 2 C -0.028766 0.057115 0.000680 -0.018131 -0.005131 -0.023509 3 H 0.000718 0.000841 0.000006 0.000012 -0.000011 -0.003442 4 H 0.000117 0.001088 0.000001 0.000160 -0.000009 0.000490 5 H 0.000490 -0.010761 -0.000007 -0.001607 -0.000035 0.000117 6 H -0.003445 -0.010071 0.000068 0.000590 -0.000222 0.000719 7 C 5.237753 0.464874 0.406087 -0.053644 -0.046092 0.426726 8 C 0.464874 5.307974 -0.039021 0.400299 0.391031 -0.101934 9 H 0.406087 -0.039021 0.451213 0.001904 -0.002545 -0.038914 10 H -0.053644 0.400299 0.001904 0.464852 -0.024165 0.000366 11 H -0.046092 0.391031 -0.002545 -0.024165 0.470270 0.003346 12 C 0.426726 -0.101934 -0.038914 0.000366 0.003346 5.237725 13 C -0.101918 -0.029648 0.002420 -0.000046 0.000194 0.464878 14 H -0.038907 0.002420 -0.001635 0.000042 -0.000044 0.406090 15 H 0.003346 0.000194 -0.000044 -0.000035 -0.000001 -0.046116 16 H 0.000369 -0.000047 0.000042 0.004257 -0.000035 -0.053637 13 14 15 16 1 C 0.057119 0.000679 -0.005118 -0.018110 2 C -0.016115 -0.000029 0.000406 -0.004663 3 H -0.010060 0.000068 -0.000222 0.000590 4 H -0.010739 -0.000007 -0.000034 -0.001606 5 H 0.001087 0.000001 -0.000009 0.000159 6 H 0.000840 0.000006 -0.000011 0.000012 7 C -0.101918 -0.038907 0.003346 0.000369 8 C -0.029648 0.002420 0.000194 -0.000047 9 H 0.002420 -0.001635 -0.000044 0.000042 10 H -0.000046 0.000042 -0.000035 0.004257 11 H 0.000194 -0.000044 -0.000001 -0.000035 12 C 0.464878 0.406090 -0.046116 -0.053637 13 C 5.307881 -0.039034 0.391050 0.400303 14 H -0.039034 0.451213 -0.002546 0.001904 15 H 0.391050 -0.002546 0.470277 -0.024156 16 H 0.400303 0.001904 -0.024156 0.464804 Mulliken charges: 1 1 C -0.438315 2 C -0.438358 3 H 0.224232 4 H 0.213886 5 H 0.213918 6 H 0.224209 7 C -0.244186 8 C -0.418209 9 H 0.219774 10 H 0.229817 11 H 0.213040 12 C -0.244205 13 C -0.418213 14 H 0.219778 15 H 0.213018 16 H 0.229814 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000197 2 C -0.000231 7 C -0.024413 8 C 0.024649 12 C -0.024427 13 C 0.024618 Electronic spatial extent (au): = 597.2257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5721 Y= -0.0001 Z= 0.0646 Tot= 0.5758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4462 YY= -35.8774 ZZ= -37.4452 XY= 0.0047 XZ= 3.1313 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8566 YY= 2.7122 ZZ= 1.1444 XY= 0.0047 XZ= 3.1313 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6106 YYY= -0.0026 ZZZ= 0.4204 XYY= 1.5781 XXY= 0.0023 XXZ= -2.4806 XZZ= 1.1377 YZZ= -0.0007 YYZ= -1.1536 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1202 YYYY= -301.8712 ZZZZ= -99.5871 XXXY= 0.0267 XXXZ= 20.6120 YYYX= 0.0225 YYYZ= -0.0028 ZZZX= 4.3716 ZZZY= -0.0046 XXYY= -119.1906 XXZZ= -80.1986 YYZZ= -69.6759 XXYZ= -0.0048 YYXZ= 5.4930 ZZXY= -0.0008 N-N= 2.275528111903D+02 E-N=-9.934059092590D+02 KE= 2.311839867211D+02 Calling FoFJK, ICntrl= 2127 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 0.000027347 -0.000182091 0.000031042 2 6 -0.000035982 0.000188550 0.000020915 3 1 -0.000035297 0.000027691 -0.000007105 4 1 -0.000003686 0.000030763 -0.000018042 5 1 0.000010780 -0.000023855 -0.000013381 6 1 -0.000011403 -0.000031432 0.000002500 7 6 -0.000087375 -0.000247453 0.000049982 8 6 0.000099015 0.000120660 -0.000087726 9 1 0.000044463 0.000017799 0.000004056 10 1 -0.000015321 -0.000005813 0.000029120 11 1 -0.000013259 0.000002607 -0.000012259 12 6 -0.000058897 0.000232808 0.000037459 13 6 0.000064621 -0.000110627 -0.000081491 14 1 0.000043661 -0.000030593 0.000003177 15 1 -0.000027887 0.000004348 0.000000914 16 1 -0.000000779 0.000006637 0.000040837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247453 RMS 0.000075300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132628 RMS 0.000026835 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00048488 RMS(Int)= 0.00027684 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00027684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530224 0.688430 -0.230370 2 6 0 -1.530406 -0.687496 -0.230491 3 1 0 -1.423847 1.223382 -1.151797 4 1 0 -2.037524 1.221363 0.551605 5 1 0 -2.038696 -1.220218 0.550994 6 1 0 -1.424499 -1.222159 -1.152159 7 6 0 1.293202 -0.697764 -0.290773 8 6 0 0.427064 -1.412655 0.494287 9 1 0 1.827347 -1.207339 -1.071472 10 1 0 0.123209 -1.043617 1.452403 11 1 0 0.355577 -2.478580 0.381259 12 6 0 1.294573 0.696594 -0.290763 13 6 0 0.429950 1.412847 0.494365 14 1 0 1.829644 1.205236 -1.071450 15 1 0 0.360122 2.478844 0.381062 16 1 0 0.124825 1.044383 1.452280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375926 0.000000 3 H 1.070756 2.124056 0.000000 4 H 1.073712 2.124286 1.810576 0.000000 5 H 2.124149 1.073718 3.041171 2.441582 0.000000 6 H 2.123964 1.070771 2.445541 3.041285 1.810517 7 C 3.145936 2.824270 3.437225 3.935275 3.476071 8 C 2.961530 2.209717 3.617202 3.607705 2.473908 9 H 3.946476 3.500284 4.060186 4.844605 4.192714 10 H 2.926697 2.386085 3.783455 3.257352 2.348949 11 H 3.736346 2.671919 4.384191 4.409709 2.710134 12 C 2.825454 3.146402 2.899774 3.476757 3.936166 13 C 2.211855 2.963082 2.486425 2.475554 3.609772 14 H 3.501888 3.947098 3.254534 4.193991 4.845535 15 H 2.674479 3.738155 2.666156 2.712757 4.412059 16 H 2.386881 2.927613 3.035069 2.349105 3.259074 6 7 8 9 10 6 H 0.000000 7 C 2.898771 0.000000 8 C 2.485027 1.370249 0.000000 9 H 3.252881 1.074462 2.110580 0.000000 10 H 3.034967 2.127712 1.070749 3.049727 0.000000 11 H 2.664327 2.121809 1.074282 2.427466 1.805675 12 C 3.437582 1.394359 2.412013 2.125633 2.727463 13 C 3.618464 2.411706 2.825504 3.357073 2.654458 14 H 4.060567 2.125708 3.357397 2.412575 3.786700 15 H 4.385551 3.378289 3.893721 4.224990 3.689395 16 H 3.784273 2.727345 2.654456 3.786575 2.088001 11 12 13 14 15 11 H 0.000000 12 C 3.378617 0.000000 13 C 3.893781 1.370043 0.000000 14 H 4.225368 1.074472 2.110456 0.000000 15 H 4.957426 2.121547 1.074273 2.427213 0.000000 16 H 3.689390 2.127784 1.070733 3.049835 1.805699 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 1.528731 -0.691770 -0.230375 2 6 0 1.531938 0.684152 -0.230497 3 1 0 1.421178 -1.226487 -1.151803 4 1 0 2.034858 -1.225818 0.551600 5 1 0 2.041398 1.215755 0.550988 6 1 0 1.427207 1.219046 -1.152165 7 6 0 -1.291640 0.700628 -0.290778 8 6 0 -0.423933 1.413613 0.494281 9 1 0 -1.824664 1.211375 -1.071478 10 1 0 -0.120890 1.043908 1.452398 11 1 0 -0.350102 2.479378 0.381254 12 6 0 -1.296077 -0.693724 -0.290768 13 6 0 -0.433031 -1.411876 0.494359 14 1 0 -1.832266 -1.201188 -1.071456 15 1 0 -0.365547 -2.478024 0.381056 16 1 0 -0.127097 -1.044084 1.452274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4440908 3.6220234 2.3536188 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5217528626 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Transition\ptfguess1b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000006 -0.000003 0.001094 Ang= 0.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208375 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 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 -0.000066091 -0.000333537 -0.000021133 2 6 -0.000131445 0.000392321 -0.000052247 3 1 0.000036105 0.000049409 0.000011334 4 1 0.000016083 0.000037354 0.000019619 5 1 0.000029036 -0.000047713 0.000030368 6 1 0.000020167 -0.000043145 0.000009380 7 6 -0.000219518 -0.000481509 0.000157771 8 6 0.000397688 0.000201148 -0.000150036 9 1 0.000036960 0.000017914 -0.000004224 10 1 -0.000049819 0.000002981 0.000011271 11 1 -0.000014719 0.000005796 -0.000022491 12 6 -0.000250865 0.000327802 0.000131730 13 6 0.000233326 -0.000080606 -0.000124184 14 1 0.000037315 -0.000032244 0.000004804 15 1 -0.000038906 0.000004406 -0.000006900 16 1 -0.000035318 -0.000020377 0.000004938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481509 RMS 0.000151606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376171 RMS 0.000055775 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00048485 RMS(Int)= 0.00027684 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00027684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529930 0.689054 -0.230225 2 6 0 -1.530700 -0.686872 -0.230637 3 1 0 -1.423373 1.224133 -1.151557 4 1 0 -2.037337 1.221879 0.551741 5 1 0 -2.038883 -1.219703 0.550858 6 1 0 -1.424972 -1.221407 -1.152399 7 6 0 1.293667 -0.698164 -0.290659 8 6 0 0.427957 -1.413084 0.494592 9 1 0 1.828013 -1.207576 -1.071327 10 1 0 0.123623 -1.043995 1.452538 11 1 0 0.356626 -2.479031 0.381671 12 6 0 1.294106 0.696195 -0.290877 13 6 0 0.429056 1.412419 0.494060 14 1 0 1.828977 1.204999 -1.071595 15 1 0 0.359071 2.478394 0.380650 16 1 0 0.124411 1.044007 1.452146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375926 0.000000 3 H 1.070756 2.124042 0.000000 4 H 1.073700 2.124176 1.810575 0.000000 5 H 2.124259 1.073729 3.041284 2.441582 0.000000 6 H 2.123978 1.070771 2.445541 3.041172 1.810518 7 C 3.146542 2.825027 3.437831 3.935961 3.476499 8 C 2.962713 2.211262 3.618307 3.608874 2.475048 9 H 3.947206 3.501263 4.060930 4.845361 4.193390 10 H 2.927351 2.386922 3.784034 3.258123 2.349539 11 H 3.737683 2.673716 4.385500 4.410976 2.711641 12 C 2.824697 3.145796 2.898997 3.476328 3.935480 13 C 2.210310 2.961900 2.484955 2.474414 3.608603 14 H 3.500909 3.946368 3.253389 4.193315 4.844779 15 H 2.672683 3.736819 2.664196 2.711250 4.410791 16 H 2.386044 2.926959 3.034362 2.348515 3.258304 6 7 8 9 10 6 H 0.000000 7 C 2.899549 0.000000 8 C 2.486497 1.370104 0.000000 9 H 3.254025 1.074462 2.110567 0.000000 10 H 3.035675 2.127754 1.070751 3.049852 0.000000 11 H 2.666287 2.121688 1.074282 2.427505 1.805651 12 C 3.436976 1.394358 2.411687 2.125676 2.727230 13 C 3.617359 2.412031 2.825504 3.357363 2.654419 14 H 4.059823 2.125664 3.357106 2.412575 3.786483 15 H 4.384242 3.378556 3.893755 4.225210 3.689390 16 H 3.783694 2.727578 2.654495 3.786792 2.088002 11 12 13 14 15 11 H 0.000000 12 C 3.378350 0.000000 13 C 3.893746 1.370188 0.000000 14 H 4.225148 1.074472 2.110469 0.000000 15 H 4.957426 2.121668 1.074273 2.427174 0.000000 16 H 3.689395 2.127742 1.070731 3.049710 1.805723 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 1.531469 -0.685703 -0.230230 2 6 0 1.529206 0.690222 -0.230643 3 1 0 1.426091 -1.221015 -1.151563 4 1 0 2.040048 -1.217408 0.551735 5 1 0 2.036214 1.224171 0.550853 6 1 0 1.422301 1.224522 -1.152405 7 6 0 -1.295179 0.695289 -0.290664 8 6 0 -0.431046 1.412116 0.494586 9 1 0 -1.830646 1.203522 -1.071333 10 1 0 -0.125899 1.043698 1.452532 11 1 0 -0.362065 2.478217 0.381665 12 6 0 -1.292545 -0.699067 -0.290882 13 6 0 -0.425918 -1.413383 0.494054 14 1 0 -1.826294 -1.209049 -1.071601 15 1 0 -0.353585 -2.479201 0.380645 16 1 0 -0.122086 -1.044300 1.452140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4440881 3.6220255 2.3536192 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5217530614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Transition\ptfguess1b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000012 0.000000 -0.002191 Ang= -0.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208430 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 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 -0.000068318 -0.000385874 -0.000042096 2 6 -0.000129361 0.000340219 -0.000031282 3 1 -0.000003673 0.000039392 -0.000000200 4 1 0.000014591 0.000054565 0.000025680 5 1 0.000030601 -0.000030515 0.000024309 6 1 0.000059952 -0.000053227 0.000020922 7 6 -0.000279541 -0.000342314 0.000144304 8 6 0.000267922 0.000090323 -0.000130655 9 1 0.000038109 0.000019450 0.000005685 10 1 -0.000049895 0.000021401 -0.000006508 11 1 -0.000024344 0.000002566 -0.000020125 12 6 -0.000190742 0.000467143 0.000145276 13 6 0.000363171 -0.000191458 -0.000143853 14 1 0.000036163 -0.000030697 -0.000005101 15 1 -0.000029338 0.000001162 -0.000009323 16 1 -0.000035298 -0.000002138 0.000022967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467143 RMS 0.000150866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332159 RMS 0.000054782 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.05220 0.00914 0.01520 0.01647 0.02358 Eigenvalues --- 0.02475 0.02811 0.03493 0.03958 0.04158 Eigenvalues --- 0.04396 0.04511 0.04785 0.05818 0.06051 Eigenvalues --- 0.06263 0.06996 0.07637 0.07865 0.08276 Eigenvalues --- 0.08354 0.08702 0.08900 0.11492 0.14986 Eigenvalues --- 0.15555 0.15709 0.19293 0.32668 0.33042 Eigenvalues --- 0.33980 0.34919 0.36671 0.36672 0.36694 Eigenvalues --- 0.36695 0.37133 0.37135 0.41644 0.46198 Eigenvalues --- 0.48373 0.52860 Eigenvectors required to have negative eigenvalues: R4 R7 D5 D40 D1 1 -0.57229 -0.55404 -0.14804 -0.14621 0.14527 D51 R8 A24 A34 D37 1 0.14091 -0.12712 -0.12375 -0.12345 -0.11741 RFO step: Lambda0=5.981084582D-08 Lambda=-4.25695730D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029186 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60027 -0.00013 0.00000 -0.00020 -0.00020 2.60007 R2 2.02344 0.00002 0.00000 0.00004 0.00004 2.02348 R3 2.02909 0.00000 0.00000 0.00001 0.00001 2.02911 R4 4.17647 0.00002 0.00000 -0.00073 -0.00073 4.17574 R5 2.02912 -0.00001 0.00000 -0.00001 -0.00001 2.02912 R6 2.02346 0.00001 0.00000 0.00003 0.00003 2.02350 R7 4.17535 0.00003 0.00000 -0.00002 -0.00002 4.17533 R8 4.43802 0.00000 0.00000 -0.00018 -0.00018 4.43784 R9 4.43884 -0.00001 0.00000 -0.00010 -0.00010 4.43874 R10 2.58918 -0.00012 0.00000 -0.00016 -0.00016 2.58902 R11 2.03044 0.00001 0.00000 0.00003 0.00003 2.03047 R12 2.63481 0.00011 0.00000 0.00019 0.00019 2.63499 R13 2.02343 0.00003 0.00000 0.00008 0.00008 2.02351 R14 2.03010 0.00000 0.00000 0.00000 0.00000 2.03010 R15 2.58906 -0.00008 0.00000 -0.00007 -0.00007 2.58900 R16 2.03046 0.00000 0.00000 0.00002 0.00002 2.03047 R17 2.03008 0.00001 0.00000 0.00002 0.00002 2.03010 R18 2.02339 0.00003 0.00000 0.00010 0.00010 2.02349 A1 2.09394 0.00001 0.00000 0.00007 0.00007 2.09400 A2 2.08996 0.00000 0.00000 0.00005 0.00005 2.09001 A3 1.90482 0.00000 0.00000 0.00005 0.00005 1.90487 A4 2.01051 -0.00002 0.00000 -0.00034 -0.00034 2.01017 A5 1.60091 0.00001 0.00000 0.00031 0.00031 1.60121 A6 1.58868 0.00000 0.00000 0.00008 0.00008 1.58876 A7 2.08989 0.00000 0.00000 0.00012 0.00012 2.09001 A8 2.09378 0.00002 0.00000 0.00013 0.00013 2.09392 A9 1.90498 0.00000 0.00000 -0.00008 -0.00008 1.90490 A10 2.01036 -0.00002 0.00000 -0.00027 -0.00027 2.01009 A11 1.58870 0.00000 0.00000 0.00003 0.00003 1.58873 A12 1.60154 0.00000 0.00000 0.00006 0.00006 1.60160 A13 1.37608 0.00001 0.00000 -0.00010 -0.00010 1.37598 A14 1.37574 0.00000 0.00000 0.00002 0.00002 1.37576 A15 2.07510 0.00005 0.00000 0.00032 0.00032 2.07542 A16 2.12020 -0.00003 0.00000 -0.00011 -0.00011 2.12009 A17 2.06442 -0.00002 0.00000 -0.00011 -0.00011 2.06430 A18 1.77254 0.00004 0.00000 0.00034 0.00034 1.77288 A19 1.49980 -0.00002 0.00000 -0.00004 -0.00004 1.49976 A20 1.80532 -0.00001 0.00000 -0.00007 -0.00007 1.80525 A21 2.10866 0.00002 0.00000 0.00006 0.00006 2.10872 A22 2.09377 -0.00002 0.00000 -0.00009 -0.00009 2.09368 A23 2.00118 0.00000 0.00000 -0.00008 -0.00008 2.00111 A24 1.46240 0.00001 0.00000 0.00005 0.00005 1.46245 A25 2.12031 -0.00003 0.00000 -0.00016 -0.00016 2.12014 A26 2.06445 -0.00003 0.00000 -0.00016 -0.00016 2.06429 A27 2.07499 0.00006 0.00000 0.00039 0.00039 2.07538 A28 1.77249 0.00004 0.00000 0.00046 0.00046 1.77295 A29 1.80558 -0.00001 0.00000 -0.00021 -0.00021 1.80536 A30 1.49923 -0.00001 0.00000 0.00014 0.00014 1.49937 A31 2.09364 0.00000 0.00000 0.00001 0.00001 2.09364 A32 2.10883 0.00001 0.00000 -0.00001 -0.00001 2.10882 A33 2.00130 -0.00001 0.00000 -0.00018 -0.00018 2.00113 A34 1.46330 0.00000 0.00000 -0.00020 -0.00020 1.46310 D1 -2.67984 0.00001 0.00000 0.00041 0.00041 -2.67943 D2 -0.00032 0.00001 0.00000 0.00028 0.00028 -0.00003 D3 1.81052 0.00001 0.00000 0.00037 0.00037 1.81089 D4 0.00062 0.00000 0.00000 -0.00021 -0.00021 0.00041 D5 2.68015 -0.00001 0.00000 -0.00034 -0.00034 2.67981 D6 -1.79220 0.00000 0.00000 -0.00025 -0.00025 -1.79245 D7 1.79334 0.00000 0.00000 -0.00004 -0.00004 1.79330 D8 -1.81032 -0.00001 0.00000 -0.00017 -0.00017 -1.81049 D9 0.00052 0.00000 0.00000 -0.00009 -0.00009 0.00043 D10 1.59525 0.00000 0.00000 0.00006 0.00006 1.59531 D11 -1.98638 -0.00001 0.00000 -0.00043 -0.00043 -1.98681 D12 -0.37388 -0.00001 0.00000 -0.00007 -0.00007 -0.37395 D13 0.88202 0.00001 0.00000 0.00001 0.00001 0.88203 D14 3.06293 0.00001 0.00000 0.00013 0.00013 3.06306 D15 -1.22365 0.00000 0.00000 -0.00003 -0.00003 -1.22368 D16 -1.25865 -0.00001 0.00000 -0.00021 -0.00021 -1.25886 D17 0.92226 0.00000 0.00000 -0.00009 -0.00009 0.92217 D18 2.91887 -0.00002 0.00000 -0.00025 -0.00025 2.91862 D19 3.01315 0.00001 0.00000 0.00011 0.00011 3.01326 D20 -1.08913 0.00001 0.00000 0.00023 0.00023 -1.08890 D21 0.90748 0.00000 0.00000 0.00008 0.00008 0.90755 D22 -1.59516 0.00001 0.00000 0.00004 0.00004 -1.59512 D23 1.98736 0.00000 0.00000 0.00006 0.00006 1.98743 D24 0.37416 0.00001 0.00000 -0.00001 -0.00001 0.37415 D25 -0.88299 -0.00001 0.00000 0.00015 0.00015 -0.88284 D26 1.22262 0.00000 0.00000 0.00022 0.00022 1.22284 D27 -3.06396 -0.00001 0.00000 0.00013 0.00013 -3.06383 D28 -3.01409 -0.00001 0.00000 0.00003 0.00003 -3.01406 D29 -0.90848 0.00000 0.00000 0.00010 0.00010 -0.90838 D30 1.08812 -0.00001 0.00000 0.00001 0.00001 1.08813 D31 1.25783 0.00000 0.00000 0.00030 0.00030 1.25813 D32 -2.91975 0.00002 0.00000 0.00037 0.00037 -2.91937 D33 -0.92314 0.00001 0.00000 0.00028 0.00028 -0.92286 D34 0.86042 0.00000 0.00000 -0.00003 -0.00003 0.86039 D35 -0.86104 -0.00001 0.00000 0.00008 0.00008 -0.86096 D36 -1.87974 -0.00002 0.00000 -0.00073 -0.00073 -1.88046 D37 2.79494 -0.00002 0.00000 -0.00089 -0.00089 2.79405 D38 0.09353 -0.00001 0.00000 -0.00061 -0.00061 0.09292 D39 1.02678 -0.00002 0.00000 -0.00026 -0.00026 1.02652 D40 -0.58172 -0.00002 0.00000 -0.00043 -0.00043 -0.58216 D41 3.00005 -0.00001 0.00000 -0.00015 -0.00015 2.99990 D42 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00001 D43 -2.90800 -0.00001 0.00000 -0.00047 -0.00047 -2.90847 D44 2.90799 0.00001 0.00000 0.00043 0.00043 2.90842 D45 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00005 D46 0.37100 0.00000 0.00000 -0.00003 -0.00003 0.37098 D47 2.13448 0.00003 0.00000 0.00035 0.00035 2.13483 D48 -1.42540 0.00002 0.00000 0.00007 0.00007 -1.42532 D49 -1.02648 0.00001 0.00000 0.00020 0.00020 -1.02627 D50 -2.99997 0.00001 0.00000 0.00013 0.00013 -2.99983 D51 0.58136 0.00002 0.00000 0.00065 0.00065 0.58200 D52 1.88023 0.00001 0.00000 0.00052 0.00052 1.88075 D53 -0.09326 0.00001 0.00000 0.00045 0.00045 -0.09281 D54 -2.79512 0.00002 0.00000 0.00096 0.00096 -2.79416 D55 -0.37072 0.00000 0.00000 -0.00005 -0.00005 -0.37077 D56 -2.13381 -0.00003 0.00000 -0.00067 -0.00067 -2.13448 D57 1.42570 -0.00002 0.00000 -0.00022 -0.00022 1.42548 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001478 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-1.829348D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.376 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0708 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0737 -DE/DX = 0.0 ! ! R4 R(1,13) 2.2101 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0738 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0708 -DE/DX = 0.0 ! ! R7 R(2,8) 2.2095 -DE/DX = 0.0 ! ! R8 R(4,16) 2.3485 -DE/DX = 0.0 ! ! R9 R(5,10) 2.3489 -DE/DX = 0.0 ! ! R10 R(7,8) 1.3701 -DE/DX = -0.0001 ! ! R11 R(7,9) 1.0745 -DE/DX = 0.0 ! ! R12 R(7,12) 1.3943 -DE/DX = 0.0001 ! ! R13 R(8,10) 1.0708 -DE/DX = 0.0 ! ! R14 R(8,11) 1.0743 -DE/DX = 0.0 ! ! R15 R(12,13) 1.3701 -DE/DX = -0.0001 ! ! R16 R(12,14) 1.0745 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0743 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0707 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9737 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.7457 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.1379 -DE/DX = 0.0 ! ! A4 A(3,1,4) 115.1936 -DE/DX = 0.0 ! ! A5 A(3,1,13) 91.7253 -DE/DX = 0.0 ! ! A6 A(4,1,13) 91.0246 -DE/DX = 0.0 ! ! A7 A(1,2,5) 119.7418 -DE/DX = 0.0 ! ! A8 A(1,2,6) 119.965 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.1475 -DE/DX = 0.0 ! ! A10 A(5,2,6) 115.1851 -DE/DX = 0.0 ! ! A11 A(5,2,8) 91.0258 -DE/DX = 0.0 ! ! A12 A(6,2,8) 91.7615 -DE/DX = 0.0 ! ! A13 A(1,4,16) 78.8436 -DE/DX = 0.0 ! ! A14 A(2,5,10) 78.8241 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.8943 -DE/DX = 0.0 ! ! A16 A(8,7,12) 121.4786 -DE/DX = 0.0 ! ! A17 A(9,7,12) 118.2824 -DE/DX = 0.0 ! ! A18 A(2,8,7) 101.5593 -DE/DX = 0.0 ! ! A19 A(2,8,10) 85.9322 -DE/DX = 0.0 ! ! A20 A(2,8,11) 103.4371 -DE/DX = 0.0 ! ! A21 A(7,8,10) 120.8172 -DE/DX = 0.0 ! ! A22 A(7,8,11) 119.964 -DE/DX = 0.0 ! ! A23 A(10,8,11) 114.6593 -DE/DX = 0.0 ! ! A24 A(5,10,8) 83.7894 -DE/DX = 0.0 ! ! A25 A(7,12,13) 121.4847 -DE/DX = 0.0 ! ! A26 A(7,12,14) 118.2845 -DE/DX = 0.0 ! ! A27 A(13,12,14) 118.8882 -DE/DX = 0.0001 ! ! A28 A(1,13,12) 101.5562 -DE/DX = 0.0 ! ! A29 A(1,13,15) 103.4519 -DE/DX = 0.0 ! ! A30 A(1,13,16) 85.8995 -DE/DX = 0.0 ! ! A31 A(12,13,15) 119.9565 -DE/DX = 0.0 ! ! A32 A(12,13,16) 120.8269 -DE/DX = 0.0 ! ! A33 A(15,13,16) 114.6663 -DE/DX = 0.0 ! ! A34 A(4,16,13) 83.8407 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -153.5437 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.0181 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) 103.735 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 0.0357 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 153.5613 -DE/DX = 0.0 ! ! D6 D(4,1,2,8) -102.6856 -DE/DX = 0.0 ! ! D7 D(13,1,2,5) 102.7509 -DE/DX = 0.0 ! ! D8 D(13,1,2,6) -103.7235 -DE/DX = 0.0 ! ! D9 D(13,1,2,8) 0.0296 -DE/DX = 0.0 ! ! D10 D(2,1,4,16) 91.4008 -DE/DX = 0.0 ! ! D11 D(3,1,4,16) -113.8111 -DE/DX = 0.0 ! ! D12 D(13,1,4,16) -21.4216 -DE/DX = 0.0 ! ! D13 D(2,1,13,12) 50.536 -DE/DX = 0.0 ! ! D14 D(2,1,13,15) 175.4929 -DE/DX = 0.0 ! ! D15 D(2,1,13,16) -70.11 -DE/DX = 0.0 ! ! D16 D(3,1,13,12) -72.1151 -DE/DX = 0.0 ! ! D17 D(3,1,13,15) 52.8418 -DE/DX = 0.0 ! ! D18 D(3,1,13,16) 167.2389 -DE/DX = 0.0 ! ! D19 D(4,1,13,12) 172.6407 -DE/DX = 0.0 ! ! D20 D(4,1,13,15) -62.4025 -DE/DX = 0.0 ! ! D21 D(4,1,13,16) 51.9946 -DE/DX = 0.0 ! ! D22 D(1,2,5,10) -91.3957 -DE/DX = 0.0 ! ! D23 D(6,2,5,10) 113.8675 -DE/DX = 0.0 ! ! D24 D(8,2,5,10) 21.4378 -DE/DX = 0.0 ! ! D25 D(1,2,8,7) -50.5915 -DE/DX = 0.0 ! ! D26 D(1,2,8,10) 70.0512 -DE/DX = 0.0 ! ! D27 D(1,2,8,11) -175.5519 -DE/DX = 0.0 ! ! D28 D(5,2,8,7) -172.6947 -DE/DX = 0.0 ! ! D29 D(5,2,8,10) -52.052 -DE/DX = 0.0 ! ! D30 D(5,2,8,11) 62.3449 -DE/DX = 0.0 ! ! D31 D(6,2,8,7) 72.0683 -DE/DX = 0.0 ! ! D32 D(6,2,8,10) -167.2891 -DE/DX = 0.0 ! ! D33 D(6,2,8,11) -52.8921 -DE/DX = 0.0 ! ! D34 D(1,4,16,13) 49.2987 -DE/DX = 0.0 ! ! D35 D(2,5,10,8) -49.3342 -DE/DX = 0.0 ! ! D36 D(9,7,8,2) -107.7011 -DE/DX = 0.0 ! ! D37 D(9,7,8,10) 160.1384 -DE/DX = 0.0 ! ! D38 D(9,7,8,11) 5.3589 -DE/DX = 0.0 ! ! D39 D(12,7,8,2) 58.8301 -DE/DX = 0.0 ! ! D40 D(12,7,8,10) -33.3304 -DE/DX = 0.0 ! ! D41 D(12,7,8,11) 171.8901 -DE/DX = 0.0 ! ! D42 D(8,7,12,13) 0.0046 -DE/DX = 0.0 ! ! D43 D(8,7,12,14) -166.616 -DE/DX = 0.0 ! ! D44 D(9,7,12,13) 166.6154 -DE/DX = 0.0 ! ! D45 D(9,7,12,14) -0.0052 -DE/DX = 0.0 ! ! D46 D(2,8,10,5) 21.2568 -DE/DX = 0.0 ! ! D47 D(7,8,10,5) 122.2966 -DE/DX = 0.0 ! ! D48 D(11,8,10,5) -81.6692 -DE/DX = 0.0 ! ! D49 D(7,12,13,1) -58.8127 -DE/DX = 0.0 ! ! D50 D(7,12,13,15) -171.8855 -DE/DX = 0.0 ! ! D51 D(7,12,13,16) 33.3093 -DE/DX = 0.0 ! ! D52 D(14,12,13,1) 107.7294 -DE/DX = 0.0 ! ! D53 D(14,12,13,15) -5.3433 -DE/DX = 0.0 ! ! D54 D(14,12,13,16) -160.1486 -DE/DX = 0.0 ! ! D55 D(1,13,16,4) -21.241 -DE/DX = 0.0 ! ! D56 D(12,13,16,4) -122.2583 -DE/DX = 0.0 ! ! D57 D(15,13,16,4) 81.6867 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529930 0.689054 -0.230225 2 6 0 -1.530700 -0.686872 -0.230637 3 1 0 -1.423373 1.224133 -1.151557 4 1 0 -2.037337 1.221879 0.551741 5 1 0 -2.038883 -1.219703 0.550858 6 1 0 -1.424972 -1.221407 -1.152399 7 6 0 1.293667 -0.698164 -0.290659 8 6 0 0.427957 -1.413084 0.494592 9 1 0 1.828013 -1.207576 -1.071327 10 1 0 0.123623 -1.043995 1.452538 11 1 0 0.356626 -2.479031 0.381671 12 6 0 1.294106 0.696195 -0.290877 13 6 0 0.429056 1.412419 0.494060 14 1 0 1.828977 1.204999 -1.071595 15 1 0 0.359071 2.478394 0.380650 16 1 0 0.124411 1.044007 1.452146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375926 0.000000 3 H 1.070756 2.124042 0.000000 4 H 1.073700 2.124176 1.810575 0.000000 5 H 2.124259 1.073729 3.041284 2.441582 0.000000 6 H 2.123978 1.070771 2.445541 3.041172 1.810518 7 C 3.146542 2.825027 3.437831 3.935961 3.476499 8 C 2.962713 2.211262 3.618307 3.608874 2.475048 9 H 3.947206 3.501263 4.060930 4.845361 4.193390 10 H 2.927351 2.386922 3.784034 3.258123 2.349539 11 H 3.737683 2.673716 4.385500 4.410976 2.711641 12 C 2.824697 3.145796 2.898997 3.476328 3.935480 13 C 2.210310 2.961900 2.484955 2.474414 3.608603 14 H 3.500909 3.946368 3.253389 4.193315 4.844779 15 H 2.672683 3.736819 2.664196 2.711250 4.410791 16 H 2.386044 2.926959 3.034362 2.348515 3.258304 6 7 8 9 10 6 H 0.000000 7 C 2.899549 0.000000 8 C 2.486497 1.370104 0.000000 9 H 3.254025 1.074462 2.110567 0.000000 10 H 3.035675 2.127754 1.070751 3.049852 0.000000 11 H 2.666287 2.121688 1.074282 2.427505 1.805651 12 C 3.436976 1.394358 2.411687 2.125676 2.727230 13 C 3.617359 2.412031 2.825504 3.357363 2.654419 14 H 4.059823 2.125664 3.357106 2.412575 3.786483 15 H 4.384242 3.378556 3.893755 4.225210 3.689390 16 H 3.783694 2.727578 2.654495 3.786792 2.088002 11 12 13 14 15 11 H 0.000000 12 C 3.378350 0.000000 13 C 3.893746 1.370188 0.000000 14 H 4.225148 1.074472 2.110469 0.000000 15 H 4.957426 2.121668 1.074273 2.427174 0.000000 16 H 3.689395 2.127742 1.070731 3.049710 1.805723 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 1.531469 -0.685703 -0.230230 2 6 0 1.529206 0.690222 -0.230643 3 1 0 1.426091 -1.221015 -1.151563 4 1 0 2.040048 -1.217408 0.551735 5 1 0 2.036214 1.224171 0.550853 6 1 0 1.422301 1.224522 -1.152405 7 6 0 -1.295179 0.695289 -0.290664 8 6 0 -0.431046 1.412116 0.494586 9 1 0 -1.830646 1.203522 -1.071333 10 1 0 -0.125899 1.043698 1.452532 11 1 0 -0.362065 2.478217 0.381665 12 6 0 -1.292545 -0.699067 -0.290882 13 6 0 -0.425918 -1.413383 0.494054 14 1 0 -1.826294 -1.209049 -1.071601 15 1 0 -0.353585 -2.479201 0.380645 16 1 0 -0.122086 -1.044300 1.452140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4440881 3.6220255 2.3536192 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17189 -11.17142 -11.16233 -11.16209 -11.15599 Alpha occ. eigenvalues -- -11.15558 -1.09746 -1.01487 -0.97887 -0.84878 Alpha occ. eigenvalues -- -0.79311 -0.71242 -0.67579 -0.63965 -0.59521 Alpha occ. eigenvalues -- -0.56712 -0.56499 -0.51446 -0.50042 -0.48115 Alpha occ. eigenvalues -- -0.47753 -0.30285 -0.30092 Alpha virt. eigenvalues -- 0.14225 0.17299 0.26627 0.28092 0.31652 Alpha virt. eigenvalues -- 0.32848 0.33394 0.33545 0.35651 0.39606 Alpha virt. eigenvalues -- 0.39624 0.43801 0.44665 0.49564 0.53391 Alpha virt. eigenvalues -- 0.60227 0.66368 0.83938 0.88187 0.92839 Alpha virt. eigenvalues -- 0.97471 1.00383 1.00717 1.02723 1.06595 Alpha virt. eigenvalues -- 1.08581 1.08626 1.10661 1.12686 1.18689 Alpha virt. eigenvalues -- 1.20775 1.30192 1.31991 1.32446 1.33319 Alpha virt. eigenvalues -- 1.37300 1.38086 1.39953 1.42613 1.44067 Alpha virt. eigenvalues -- 1.47224 1.52598 1.57279 1.63123 1.67545 Alpha virt. eigenvalues -- 1.78589 1.88014 1.92871 2.21278 2.29864 Alpha virt. eigenvalues -- 2.77192 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343410 0.439825 0.396637 0.392411 -0.049507 -0.046185 2 C 0.439825 5.343019 -0.046159 -0.049507 0.392406 0.396629 3 H 0.396637 -0.046159 0.461696 -0.024559 0.002164 -0.002515 4 H 0.392411 -0.049507 -0.024559 0.478547 -0.002410 0.002166 5 H -0.049507 0.392406 0.002164 -0.002410 0.478577 -0.024569 6 H -0.046185 0.396629 -0.002515 0.002166 -0.024569 0.461766 7 C -0.023412 -0.028573 0.000714 0.000116 0.000485 -0.003421 8 C -0.016058 0.056880 0.000837 0.001083 -0.010707 -0.009983 9 H -0.000029 0.000676 0.000006 0.000001 -0.000006 0.000067 10 H -0.004653 -0.018038 0.000012 0.000159 -0.001601 0.000586 11 H 0.000404 -0.005089 -0.000011 -0.000009 -0.000034 -0.000220 12 C -0.028642 -0.023486 -0.003433 0.000488 0.000116 0.000714 13 C 0.056717 -0.016116 -0.010036 -0.010728 0.001085 0.000837 14 H 0.000677 -0.000029 0.000068 -0.000006 0.000001 0.000006 15 H -0.005109 0.000406 -0.000223 -0.000034 -0.000009 -0.000011 16 H -0.018093 -0.004660 0.000589 -0.001608 0.000159 0.000012 7 8 9 10 11 12 1 C -0.023412 -0.016058 -0.000029 -0.004653 0.000404 -0.028642 2 C -0.028573 0.056880 0.000676 -0.018038 -0.005089 -0.023486 3 H 0.000714 0.000837 0.000006 0.000012 -0.000011 -0.003433 4 H 0.000116 0.001083 0.000001 0.000159 -0.000009 0.000488 5 H 0.000485 -0.010707 -0.000006 -0.001601 -0.000034 0.000116 6 H -0.003421 -0.009983 0.000067 0.000586 -0.000220 0.000714 7 C 5.237597 0.465201 0.406079 -0.053631 -0.046105 0.426344 8 C 0.465201 5.307377 -0.039001 0.400293 0.391029 -0.101951 9 H 0.406079 -0.039001 0.451173 0.001904 -0.002544 -0.038917 10 H -0.053631 0.400293 0.001904 0.464837 -0.024180 0.000359 11 H -0.046105 0.391029 -0.002544 -0.024180 0.470311 0.003347 12 C 0.426344 -0.101951 -0.038917 0.000359 0.003347 5.237736 13 C -0.101837 -0.029605 0.002418 -0.000048 0.000194 0.465184 14 H -0.038919 0.002421 -0.001633 0.000042 -0.000044 0.406079 15 H 0.003344 0.000194 -0.000044 -0.000035 -0.000001 -0.046106 16 H 0.000367 -0.000046 0.000042 0.004247 -0.000035 -0.053629 13 14 15 16 1 C 0.056717 0.000677 -0.005109 -0.018093 2 C -0.016116 -0.000029 0.000406 -0.004660 3 H -0.010036 0.000068 -0.000223 0.000589 4 H -0.010728 -0.000006 -0.000034 -0.001608 5 H 0.001085 0.000001 -0.000009 0.000159 6 H 0.000837 0.000006 -0.000011 0.000012 7 C -0.101837 -0.038919 0.003344 0.000367 8 C -0.029605 0.002421 0.000194 -0.000046 9 H 0.002418 -0.001633 -0.000044 0.000042 10 H -0.000048 0.000042 -0.000035 0.004247 11 H 0.000194 -0.000044 -0.000001 -0.000035 12 C 0.465184 0.406079 -0.046106 -0.053629 13 C 5.307760 -0.039033 0.391031 0.400299 14 H -0.039033 0.451242 -0.002545 0.001905 15 H 0.391031 -0.002545 0.470287 -0.024168 16 H 0.400299 0.001905 -0.024168 0.464822 Mulliken charges: 1 1 C -0.438394 2 C -0.438183 3 H 0.224214 4 H 0.213891 5 H 0.213851 6 H 0.224121 7 C -0.244347 8 C -0.417963 9 H 0.219810 10 H 0.229749 11 H 0.212988 12 C -0.244203 13 C -0.418123 14 H 0.219770 15 H 0.213021 16 H 0.229798 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000288 2 C -0.000212 7 C -0.024536 8 C 0.024774 12 C -0.024433 13 C 0.024695 Electronic spatial extent (au): = 597.4325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5714 Y= 0.0005 Z= 0.0646 Tot= 0.5750 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4431 YY= -35.8774 ZZ= -37.4445 XY= -0.0122 XZ= 3.1316 YZ= 0.0058 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8548 YY= 2.7109 ZZ= 1.1439 XY= -0.0122 XZ= 3.1316 YZ= 0.0058 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6034 YYY= 0.0061 ZZZ= 0.4200 XYY= 1.5808 XXY= 0.0004 XXZ= -2.4873 XZZ= 1.1409 YZZ= 0.0021 YYZ= -1.1516 XYZ= -0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.4030 YYYY= -301.8948 ZZZZ= -99.5815 XXXY= -0.0582 XXXZ= 20.6428 YYYX= -0.0520 YYYZ= 0.0231 ZZZX= 4.3875 ZZZY= -0.0096 XXYY= -119.2334 XXZZ= -80.2394 YYZZ= -69.6791 XXYZ= 0.0041 YYXZ= 5.5000 ZZXY= -0.0036 N-N= 2.275217530614D+02 E-N=-9.933433108899D+02 KE= 2.311831931736D+02 1|1| IMPERIAL COLLEGE-CHWS-131|FTS|RHF|3-21G|C6H10|PTF11|13-Feb-2014|0 ||# opt=(ts,modredundant) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-1.5299300579,0.689054021,-0.2302245016|C,-1.530699755 6,-0.6868717169,-0.2306370903|H,-1.4233728726,1.2241333878,-1.15155731 84|H,-2.0373366106,1.22187854,0.5517405559|H,-2.0388832448,-1.21970288 29,0.5508582486|H,-1.4249723128,-1.2214065601,-1.1523994238|C,1.293667 3128,-0.6981635642,-0.2906587253|C,0.427957175,-1.4130842518,0.4945918 629|H,1.8280128296,-1.2075755203,-1.0713270484|H,0.1236229403,-1.04399 46674,1.4525379358|H,0.3566263426,-2.4790309111,0.3816709137|C,1.29410 63047,0.6961948478,-0.290876815|C,0.4290558855,1.4124191733,0.49405969 27|H,1.8289774936,1.2049993594,-1.0715952012|H,0.3590713909,2.47839404 16,0.3806503497|H,0.1244111792,1.0440067038,1.4521455647||Version=EM64 W-G09RevD.01|State=1-A|HF=-231.6032084|RMSD=9.960e-009|RMSF=1.509e-004 |Dipole=-0.2247938,0.0003078,0.0254048|Quadrupole=-2.8659657,2.0155327 ,0.850433,0.0016664,-2.3282974,0.000785|PG=C01 [X(C6H10)]||@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 18:57:11 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Transition\ptfguess1b.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5299300579,0.689054021,-0.2302245016 C,0,-1.5306997556,-0.6868717169,-0.2306370903 H,0,-1.4233728726,1.2241333878,-1.1515573184 H,0,-2.0373366106,1.22187854,0.5517405559 H,0,-2.0388832448,-1.2197028829,0.5508582486 H,0,-1.4249723128,-1.2214065601,-1.1523994238 C,0,1.2936673128,-0.6981635642,-0.2906587253 C,0,0.427957175,-1.4130842518,0.4945918629 H,0,1.8280128296,-1.2075755203,-1.0713270484 H,0,0.1236229403,-1.0439946674,1.4525379358 H,0,0.3566263426,-2.4790309111,0.3816709137 C,0,1.2941063047,0.6961948478,-0.290876815 C,0,0.4290558855,1.4124191733,0.4940596927 H,0,1.8289774936,1.2049993594,-1.0715952012 H,0,0.3590713909,2.4783940416,0.3806503497 H,0,0.1244111792,1.0440067038,1.4521455647 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0708 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0737 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.2103 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0737 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0708 calculate D2E/DX2 analytically ! ! R7 R(2,8) 2.2113 calculate D2E/DX2 analytically ! ! R8 R(4,16) 2.3485 calculate D2E/DX2 analytically ! ! R9 R(5,10) 2.3495 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.3701 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0745 calculate D2E/DX2 analytically ! ! R12 R(7,12) 1.3944 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0708 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.3702 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0745 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0743 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.0707 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9682 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.7492 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.1391 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 115.1949 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 91.7313 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 91.0191 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 119.7548 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 119.9609 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 109.1366 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 115.1856 calculate D2E/DX2 analytically ! ! A11 A(5,2,8) 91.005 calculate D2E/DX2 analytically ! ! A12 A(6,2,8) 91.7721 calculate D2E/DX2 analytically ! ! A13 A(1,4,16) 78.8511 calculate D2E/DX2 analytically ! ! A14 A(2,5,10) 78.8485 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 118.8986 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 121.4725 calculate D2E/DX2 analytically ! ! A17 A(9,7,12) 118.2838 calculate D2E/DX2 analytically ! ! A18 A(2,8,7) 101.5568 calculate D2E/DX2 analytically ! ! A19 A(2,8,10) 85.8974 calculate D2E/DX2 analytically ! ! A20 A(2,8,11) 103.449 calculate D2E/DX2 analytically ! ! A21 A(7,8,10) 120.8289 calculate D2E/DX2 analytically ! ! A22 A(7,8,11) 119.9645 calculate D2E/DX2 analytically ! ! A23 A(10,8,11) 114.6576 calculate D2E/DX2 analytically ! ! A24 A(5,10,8) 83.8278 calculate D2E/DX2 analytically ! ! A25 A(7,12,13) 121.4955 calculate D2E/DX2 analytically ! ! A26 A(7,12,14) 118.2819 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 118.8815 calculate D2E/DX2 analytically ! ! A28 A(1,13,12) 101.5815 calculate D2E/DX2 analytically ! ! A29 A(1,13,15) 103.4389 calculate D2E/DX2 analytically ! ! A30 A(1,13,16) 85.8962 calculate D2E/DX2 analytically ! ! A31 A(12,13,15) 119.956 calculate D2E/DX2 analytically ! ! A32 A(12,13,16) 120.822 calculate D2E/DX2 analytically ! ! A33 A(15,13,16) 114.6671 calculate D2E/DX2 analytically ! ! A34 A(4,16,13) 83.8446 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -153.5637 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -0.015 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,8) 103.742 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) 0.0143 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) 153.5631 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,8) -102.68 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,5) 102.7252 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,6) -103.726 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,8) 0.0309 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,16) 91.4017 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,16) -113.8132 calculate D2E/DX2 analytically ! ! D12 D(13,1,4,16) -21.4196 calculate D2E/DX2 analytically ! ! D13 D(2,1,13,12) 50.526 calculate D2E/DX2 analytically ! ! D14 D(2,1,13,15) 175.4879 calculate D2E/DX2 analytically ! ! D15 D(2,1,13,16) -70.1153 calculate D2E/DX2 analytically ! ! D16 D(3,1,13,12) -72.122 calculate D2E/DX2 analytically ! ! D17 D(3,1,13,15) 52.8399 calculate D2E/DX2 analytically ! ! D18 D(3,1,13,16) 167.2367 calculate D2E/DX2 analytically ! ! D19 D(4,1,13,12) 172.6324 calculate D2E/DX2 analytically ! ! D20 D(4,1,13,15) -62.4057 calculate D2E/DX2 analytically ! ! D21 D(4,1,13,16) 51.9911 calculate D2E/DX2 analytically ! ! D22 D(1,2,5,10) -91.3839 calculate D2E/DX2 analytically ! ! D23 D(6,2,5,10) 113.8588 calculate D2E/DX2 analytically ! ! D24 D(8,2,5,10) 21.4272 calculate D2E/DX2 analytically ! ! D25 D(1,2,8,7) -50.5872 calculate D2E/DX2 analytically ! ! D26 D(1,2,8,10) 70.0605 calculate D2E/DX2 analytically ! ! D27 D(1,2,8,11) -175.552 calculate D2E/DX2 analytically ! ! D28 D(5,2,8,7) -172.6932 calculate D2E/DX2 analytically ! ! D29 D(5,2,8,10) -52.0455 calculate D2E/DX2 analytically ! ! D30 D(5,2,8,11) 62.342 calculate D2E/DX2 analytically ! ! D31 D(6,2,8,7) 72.0697 calculate D2E/DX2 analytically ! ! D32 D(6,2,8,10) -167.2826 calculate D2E/DX2 analytically ! ! D33 D(6,2,8,11) -52.895 calculate D2E/DX2 analytically ! ! D34 D(1,4,16,13) 49.2992 calculate D2E/DX2 analytically ! ! D35 D(2,5,10,8) -49.3514 calculate D2E/DX2 analytically ! ! D36 D(9,7,8,2) -107.7226 calculate D2E/DX2 analytically ! ! D37 D(9,7,8,10) 160.1571 calculate D2E/DX2 analytically ! ! D38 D(9,7,8,11) 5.3508 calculate D2E/DX2 analytically ! ! D39 D(12,7,8,2) 58.8065 calculate D2E/DX2 analytically ! ! D40 D(12,7,8,10) -33.3138 calculate D2E/DX2 analytically ! ! D41 D(12,7,8,11) 171.8798 calculate D2E/DX2 analytically ! ! D42 D(8,7,12,13) 0.0036 calculate D2E/DX2 analytically ! ! D43 D(8,7,12,14) -166.6231 calculate D2E/DX2 analytically ! ! D44 D(9,7,12,13) 166.6127 calculate D2E/DX2 analytically ! ! D45 D(9,7,12,14) -0.014 calculate D2E/DX2 analytically ! ! D46 D(2,8,10,5) 21.2468 calculate D2E/DX2 analytically ! ! D47 D(7,8,10,5) 122.2636 calculate D2E/DX2 analytically ! ! D48 D(11,8,10,5) -81.6764 calculate D2E/DX2 analytically ! ! D49 D(7,12,13,1) -58.8271 calculate D2E/DX2 analytically ! ! D50 D(7,12,13,15) -171.9016 calculate D2E/DX2 analytically ! ! D51 D(7,12,13,16) 33.3051 calculate D2E/DX2 analytically ! ! D52 D(14,12,13,1) 107.7216 calculate D2E/DX2 analytically ! ! D53 D(14,12,13,15) -5.3529 calculate D2E/DX2 analytically ! ! D54 D(14,12,13,16) -160.1461 calculate D2E/DX2 analytically ! ! D55 D(1,13,16,4) -21.2386 calculate D2E/DX2 analytically ! ! D56 D(12,13,16,4) -122.2832 calculate D2E/DX2 analytically ! ! D57 D(15,13,16,4) 81.6734 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 -1.529930 0.689054 -0.230225 2 6 0 -1.530700 -0.686872 -0.230637 3 1 0 -1.423373 1.224133 -1.151557 4 1 0 -2.037337 1.221879 0.551741 5 1 0 -2.038883 -1.219703 0.550858 6 1 0 -1.424972 -1.221407 -1.152399 7 6 0 1.293667 -0.698164 -0.290659 8 6 0 0.427957 -1.413084 0.494592 9 1 0 1.828013 -1.207576 -1.071327 10 1 0 0.123623 -1.043995 1.452538 11 1 0 0.356626 -2.479031 0.381671 12 6 0 1.294106 0.696195 -0.290877 13 6 0 0.429056 1.412419 0.494060 14 1 0 1.828977 1.204999 -1.071595 15 1 0 0.359071 2.478394 0.380650 16 1 0 0.124411 1.044007 1.452146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375926 0.000000 3 H 1.070756 2.124042 0.000000 4 H 1.073700 2.124176 1.810575 0.000000 5 H 2.124259 1.073729 3.041284 2.441582 0.000000 6 H 2.123978 1.070771 2.445541 3.041172 1.810518 7 C 3.146542 2.825027 3.437831 3.935961 3.476499 8 C 2.962713 2.211262 3.618307 3.608874 2.475048 9 H 3.947206 3.501263 4.060930 4.845361 4.193390 10 H 2.927351 2.386922 3.784034 3.258123 2.349539 11 H 3.737683 2.673716 4.385500 4.410976 2.711641 12 C 2.824697 3.145796 2.898997 3.476328 3.935480 13 C 2.210310 2.961900 2.484955 2.474414 3.608603 14 H 3.500909 3.946368 3.253389 4.193315 4.844779 15 H 2.672683 3.736819 2.664196 2.711250 4.410791 16 H 2.386044 2.926959 3.034362 2.348515 3.258304 6 7 8 9 10 6 H 0.000000 7 C 2.899549 0.000000 8 C 2.486497 1.370104 0.000000 9 H 3.254025 1.074462 2.110567 0.000000 10 H 3.035675 2.127754 1.070751 3.049852 0.000000 11 H 2.666287 2.121688 1.074282 2.427505 1.805651 12 C 3.436976 1.394358 2.411687 2.125676 2.727230 13 C 3.617359 2.412031 2.825504 3.357363 2.654419 14 H 4.059823 2.125664 3.357106 2.412575 3.786483 15 H 4.384242 3.378556 3.893755 4.225210 3.689390 16 H 3.783694 2.727578 2.654495 3.786792 2.088002 11 12 13 14 15 11 H 0.000000 12 C 3.378350 0.000000 13 C 3.893746 1.370188 0.000000 14 H 4.225148 1.074472 2.110469 0.000000 15 H 4.957426 2.121668 1.074273 2.427174 0.000000 16 H 3.689395 2.127742 1.070731 3.049710 1.805723 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 1.531469 -0.685703 -0.230230 2 6 0 1.529206 0.690222 -0.230643 3 1 0 1.426091 -1.221015 -1.151563 4 1 0 2.040048 -1.217408 0.551735 5 1 0 2.036214 1.224171 0.550853 6 1 0 1.422301 1.224522 -1.152405 7 6 0 -1.295179 0.695289 -0.290664 8 6 0 -0.431046 1.412116 0.494586 9 1 0 -1.830646 1.203522 -1.071333 10 1 0 -0.125899 1.043698 1.452532 11 1 0 -0.362065 2.478217 0.381665 12 6 0 -1.292545 -0.699067 -0.290882 13 6 0 -0.425918 -1.413383 0.494054 14 1 0 -1.826294 -1.209049 -1.071601 15 1 0 -0.353585 -2.479201 0.380645 16 1 0 -0.122086 -1.044300 1.452140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4440881 3.6220255 2.3536192 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5217530614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Transition\ptfguess1b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208430 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4699981. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.90D+01 3.37D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.86D+00 4.58D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.34D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.14D-03 3.09D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.75D-04 5.85D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.18D-05 2.22D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.51D-06 5.87D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.04D-08 4.10D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.82D-09 1.34D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-10 2.41D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.72D-12 3.58D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 3.76D-14 4.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 32 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.60D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-02 9.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-03 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-05 9.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 6.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-10 3.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.74D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17189 -11.17142 -11.16233 -11.16209 -11.15599 Alpha occ. eigenvalues -- -11.15558 -1.09746 -1.01487 -0.97887 -0.84878 Alpha occ. eigenvalues -- -0.79311 -0.71242 -0.67579 -0.63965 -0.59521 Alpha occ. eigenvalues -- -0.56712 -0.56499 -0.51446 -0.50042 -0.48115 Alpha occ. eigenvalues -- -0.47753 -0.30285 -0.30092 Alpha virt. eigenvalues -- 0.14225 0.17299 0.26627 0.28092 0.31652 Alpha virt. eigenvalues -- 0.32848 0.33394 0.33545 0.35651 0.39606 Alpha virt. eigenvalues -- 0.39624 0.43801 0.44665 0.49564 0.53391 Alpha virt. eigenvalues -- 0.60227 0.66368 0.83938 0.88187 0.92839 Alpha virt. eigenvalues -- 0.97471 1.00383 1.00717 1.02723 1.06595 Alpha virt. eigenvalues -- 1.08581 1.08626 1.10661 1.12686 1.18689 Alpha virt. eigenvalues -- 1.20775 1.30192 1.31991 1.32446 1.33319 Alpha virt. eigenvalues -- 1.37300 1.38086 1.39953 1.42613 1.44067 Alpha virt. eigenvalues -- 1.47224 1.52598 1.57279 1.63123 1.67545 Alpha virt. eigenvalues -- 1.78589 1.88014 1.92871 2.21278 2.29864 Alpha virt. eigenvalues -- 2.77192 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343410 0.439825 0.396637 0.392411 -0.049507 -0.046185 2 C 0.439825 5.343019 -0.046159 -0.049507 0.392406 0.396629 3 H 0.396637 -0.046159 0.461696 -0.024559 0.002164 -0.002515 4 H 0.392411 -0.049507 -0.024559 0.478547 -0.002410 0.002166 5 H -0.049507 0.392406 0.002164 -0.002410 0.478577 -0.024569 6 H -0.046185 0.396629 -0.002515 0.002166 -0.024569 0.461766 7 C -0.023412 -0.028573 0.000714 0.000116 0.000485 -0.003421 8 C -0.016058 0.056880 0.000837 0.001083 -0.010707 -0.009983 9 H -0.000029 0.000676 0.000006 0.000001 -0.000006 0.000067 10 H -0.004653 -0.018038 0.000012 0.000159 -0.001601 0.000586 11 H 0.000404 -0.005089 -0.000011 -0.000009 -0.000034 -0.000220 12 C -0.028642 -0.023486 -0.003433 0.000488 0.000116 0.000714 13 C 0.056717 -0.016116 -0.010036 -0.010728 0.001085 0.000837 14 H 0.000677 -0.000029 0.000068 -0.000006 0.000001 0.000006 15 H -0.005109 0.000406 -0.000223 -0.000034 -0.000009 -0.000011 16 H -0.018093 -0.004660 0.000589 -0.001608 0.000159 0.000012 7 8 9 10 11 12 1 C -0.023412 -0.016058 -0.000029 -0.004653 0.000404 -0.028642 2 C -0.028573 0.056880 0.000676 -0.018038 -0.005089 -0.023486 3 H 0.000714 0.000837 0.000006 0.000012 -0.000011 -0.003433 4 H 0.000116 0.001083 0.000001 0.000159 -0.000009 0.000488 5 H 0.000485 -0.010707 -0.000006 -0.001601 -0.000034 0.000116 6 H -0.003421 -0.009983 0.000067 0.000586 -0.000220 0.000714 7 C 5.237597 0.465201 0.406078 -0.053631 -0.046105 0.426344 8 C 0.465201 5.307377 -0.039001 0.400293 0.391029 -0.101951 9 H 0.406078 -0.039001 0.451173 0.001904 -0.002544 -0.038917 10 H -0.053631 0.400293 0.001904 0.464837 -0.024180 0.000359 11 H -0.046105 0.391029 -0.002544 -0.024180 0.470311 0.003347 12 C 0.426344 -0.101951 -0.038917 0.000359 0.003347 5.237736 13 C -0.101837 -0.029605 0.002418 -0.000048 0.000194 0.465184 14 H -0.038919 0.002421 -0.001633 0.000042 -0.000044 0.406079 15 H 0.003344 0.000194 -0.000044 -0.000035 -0.000001 -0.046106 16 H 0.000367 -0.000046 0.000042 0.004247 -0.000035 -0.053629 13 14 15 16 1 C 0.056717 0.000677 -0.005109 -0.018093 2 C -0.016116 -0.000029 0.000406 -0.004660 3 H -0.010036 0.000068 -0.000223 0.000589 4 H -0.010728 -0.000006 -0.000034 -0.001608 5 H 0.001085 0.000001 -0.000009 0.000159 6 H 0.000837 0.000006 -0.000011 0.000012 7 C -0.101837 -0.038919 0.003344 0.000367 8 C -0.029605 0.002421 0.000194 -0.000046 9 H 0.002418 -0.001633 -0.000044 0.000042 10 H -0.000048 0.000042 -0.000035 0.004247 11 H 0.000194 -0.000044 -0.000001 -0.000035 12 C 0.465184 0.406079 -0.046106 -0.053629 13 C 5.307760 -0.039033 0.391031 0.400299 14 H -0.039033 0.451242 -0.002545 0.001905 15 H 0.391031 -0.002545 0.470287 -0.024168 16 H 0.400299 0.001905 -0.024168 0.464822 Mulliken charges: 1 1 C -0.438394 2 C -0.438183 3 H 0.224214 4 H 0.213891 5 H 0.213851 6 H 0.224121 7 C -0.244347 8 C -0.417963 9 H 0.219810 10 H 0.229749 11 H 0.212988 12 C -0.244203 13 C -0.418124 14 H 0.219770 15 H 0.213021 16 H 0.229798 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000288 2 C -0.000212 7 C -0.024537 8 C 0.024774 12 C -0.024433 13 C 0.024695 APT charges: 1 1 C -0.048188 2 C -0.048087 3 H 0.009227 4 H 0.024041 5 H 0.024014 6 H 0.009120 7 C -0.109052 8 C 0.065451 9 H 0.029537 10 H 0.012631 11 H 0.016469 12 C -0.109305 13 C 0.065525 14 H 0.029462 15 H 0.016534 16 H 0.012623 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.014920 2 C -0.014953 7 C -0.079516 8 C 0.094550 12 C -0.079843 13 C 0.094682 Electronic spatial extent (au): = 597.4325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5714 Y= 0.0005 Z= 0.0646 Tot= 0.5750 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4431 YY= -35.8774 ZZ= -37.4445 XY= -0.0122 XZ= 3.1316 YZ= 0.0058 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8548 YY= 2.7109 ZZ= 1.1439 XY= -0.0122 XZ= 3.1316 YZ= 0.0058 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6034 YYY= 0.0061 ZZZ= 0.4200 XYY= 1.5808 XXY= 0.0004 XXZ= -2.4873 XZZ= 1.1409 YZZ= 0.0021 YYZ= -1.1516 XYZ= -0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.4030 YYYY= -301.8948 ZZZZ= -99.5815 XXXY= -0.0582 XXXZ= 20.6428 YYYX= -0.0520 YYYZ= 0.0231 ZZZX= 4.3875 ZZZY= -0.0096 XXYY= -119.2334 XXZZ= -80.2394 YYZZ= -69.6791 XXYZ= 0.0041 YYXZ= 5.5000 ZZXY= -0.0036 N-N= 2.275217530614D+02 E-N=-9.933433108903D+02 KE= 2.311831931741D+02 Exact polarizability: 65.832 -0.021 73.859 7.862 0.019 45.343 Approx polarizability: 63.422 -0.022 72.934 9.134 0.020 42.222 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 --- -816.6902 -0.0002 0.0007 0.0009 2.4027 5.1439 Low frequencies --- 8.0606 166.7360 284.0357 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8965074 2.3456168 1.2174666 Diagonal vibrational hyperpolarizability: 63.6911311 -0.0325464 4.3106794 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 -- -816.6902 166.7356 284.0357 Red. masses -- 7.0178 2.0105 4.3988 Frc consts -- 2.7578 0.0329 0.2091 IR Inten -- 9.3509 0.6930 1.1521 Raman Activ -- 186.9713 0.1525 5.9372 Depolar (P) -- 0.4414 0.7500 0.7500 Depolar (U) -- 0.6124 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.14 -0.11 0.07 0.02 0.17 0.05 0.19 -0.07 2 6 0.32 -0.14 -0.11 -0.07 0.02 -0.17 -0.06 0.19 0.07 3 1 -0.20 -0.02 0.05 0.21 -0.23 0.30 -0.04 0.26 -0.09 4 1 -0.20 -0.04 0.09 0.04 0.27 0.36 0.03 0.13 -0.10 5 1 -0.20 0.04 0.09 -0.04 0.27 -0.36 -0.03 0.13 0.11 6 1 -0.20 0.02 0.05 -0.21 -0.23 -0.30 0.04 0.26 0.09 7 6 0.02 0.10 0.04 0.01 0.02 0.05 0.12 -0.05 -0.06 8 6 -0.33 0.09 0.08 0.05 -0.04 0.06 0.24 -0.15 -0.09 9 1 0.12 0.00 -0.09 0.00 0.09 0.10 0.23 -0.02 -0.11 10 1 0.24 -0.08 -0.18 0.10 -0.12 0.02 0.06 -0.12 -0.02 11 1 -0.11 0.06 0.02 0.05 -0.03 0.14 0.35 -0.16 -0.11 12 6 0.02 -0.10 0.04 -0.01 0.02 -0.05 -0.12 -0.05 0.06 13 6 -0.33 -0.09 0.08 -0.05 -0.04 -0.06 -0.24 -0.15 0.09 14 1 0.12 0.00 -0.09 0.00 0.09 -0.10 -0.23 -0.02 0.12 15 1 -0.11 -0.06 0.02 -0.05 -0.03 -0.14 -0.35 -0.16 0.11 16 1 0.24 0.08 -0.18 -0.10 -0.12 -0.02 -0.06 -0.12 0.02 4 5 6 A A A Frequencies -- 324.4939 426.8438 475.9552 Red. masses -- 2.7562 2.5593 2.6301 Frc consts -- 0.1710 0.2747 0.3510 IR Inten -- 0.5678 0.2470 3.0048 Raman Activ -- 10.2798 8.2743 7.0628 Depolar (P) -- 0.6212 0.7170 0.7500 Depolar (U) -- 0.7663 0.8352 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.07 -0.08 0.00 0.01 0.22 -0.08 -0.06 2 6 0.11 0.00 0.07 -0.08 0.00 0.01 -0.22 -0.08 0.06 3 1 0.26 0.00 0.05 -0.09 0.01 0.01 0.33 -0.06 -0.08 4 1 0.00 0.00 0.15 -0.05 0.01 -0.01 0.29 -0.01 -0.05 5 1 0.00 0.00 0.15 -0.05 -0.01 -0.01 -0.29 -0.01 0.05 6 1 0.27 0.00 0.05 -0.09 -0.01 0.01 -0.33 -0.07 0.09 7 6 -0.16 0.00 0.09 0.10 0.00 0.06 0.05 0.05 -0.07 8 6 0.04 0.04 -0.16 -0.01 0.22 -0.03 -0.04 0.03 0.03 9 1 -0.37 -0.03 0.22 0.16 -0.12 -0.07 0.21 0.02 -0.21 10 1 0.14 0.14 -0.15 0.00 0.47 0.06 -0.30 0.05 0.13 11 1 0.03 0.03 -0.27 -0.04 0.20 -0.33 0.14 0.01 -0.05 12 6 -0.16 0.00 0.09 0.10 0.00 0.06 -0.05 0.05 0.07 13 6 0.04 -0.04 -0.16 -0.01 -0.22 -0.03 0.04 0.03 -0.03 14 1 -0.37 0.03 0.22 0.16 0.12 -0.07 -0.21 0.02 0.21 15 1 0.03 -0.03 -0.27 -0.04 -0.20 -0.33 -0.14 0.01 0.05 16 1 0.14 -0.14 -0.15 0.00 -0.47 0.06 0.30 0.06 -0.13 7 8 9 A A A Frequencies -- 567.1630 668.5851 729.7095 Red. masses -- 2.6454 2.0077 1.1028 Frc consts -- 0.5014 0.5288 0.3460 IR Inten -- 0.5403 0.2197 4.1123 Raman Activ -- 6.5129 1.1940 15.1965 Depolar (P) -- 0.7500 0.7500 0.6001 Depolar (U) -- 0.8571 0.8571 0.7501 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 -0.06 0.00 0.00 0.00 0.03 -0.01 0.05 2 6 -0.13 -0.04 0.06 0.00 0.00 0.00 0.03 0.01 0.05 3 1 0.09 0.00 -0.08 0.03 0.00 0.00 -0.43 0.09 0.05 4 1 0.14 -0.05 -0.08 -0.03 0.01 0.03 0.45 -0.08 -0.27 5 1 -0.14 -0.05 0.08 0.03 0.01 -0.03 0.45 0.09 -0.27 6 1 -0.09 0.00 0.08 -0.03 0.00 0.00 -0.43 -0.09 0.05 7 6 -0.13 0.00 0.14 0.11 -0.11 0.10 -0.02 0.00 -0.02 8 6 0.09 0.02 -0.09 0.02 0.07 0.07 0.00 0.00 -0.01 9 1 -0.37 0.05 0.33 0.24 -0.02 0.07 -0.04 0.00 -0.01 10 1 0.28 0.14 -0.10 0.06 0.47 0.22 -0.05 0.05 0.02 11 1 -0.01 0.03 -0.15 -0.11 0.04 -0.33 0.00 0.00 -0.06 12 6 0.13 0.00 -0.14 -0.11 -0.11 -0.10 -0.02 0.00 -0.02 13 6 -0.09 0.02 0.09 -0.02 0.07 -0.07 0.00 0.00 -0.01 14 1 0.37 0.05 -0.33 -0.24 -0.02 -0.07 -0.04 0.00 -0.01 15 1 0.01 0.03 0.15 0.11 0.04 0.33 0.00 0.00 -0.06 16 1 -0.28 0.14 0.10 -0.06 0.47 -0.22 -0.05 -0.05 0.02 10 11 12 A A A Frequencies -- 789.1217 867.3836 895.8233 Red. masses -- 1.2066 1.2965 1.4430 Frc consts -- 0.4427 0.5747 0.6823 IR Inten -- 45.8248 0.7099 1.1124 Raman Activ -- 9.6387 108.3064 4.5800 Depolar (P) -- 0.6705 0.2145 0.7497 Depolar (U) -- 0.8028 0.3532 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.05 -0.06 -0.04 0.04 -0.02 -0.01 2 6 -0.01 0.01 0.01 0.05 0.06 -0.04 -0.04 -0.02 0.01 3 1 0.02 0.00 0.00 0.38 -0.06 -0.09 0.00 0.02 -0.03 4 1 0.06 0.01 -0.02 0.27 0.09 -0.07 0.11 -0.02 -0.06 5 1 0.06 -0.01 -0.02 0.27 -0.09 -0.07 -0.11 -0.02 0.05 6 1 0.02 0.00 0.00 0.38 0.06 -0.09 0.01 0.02 0.03 7 6 0.06 -0.01 -0.04 -0.04 -0.04 -0.01 0.11 -0.03 -0.05 8 6 -0.01 0.05 -0.01 -0.02 0.02 0.05 0.01 0.04 -0.02 9 1 -0.37 0.04 0.28 0.04 -0.04 -0.07 -0.09 0.01 0.12 10 1 0.14 -0.09 -0.11 -0.32 0.17 0.21 0.29 -0.12 -0.18 11 1 -0.36 0.11 0.29 -0.24 0.04 0.04 -0.44 0.11 0.32 12 6 0.06 0.01 -0.04 -0.04 0.04 -0.01 -0.11 -0.03 0.05 13 6 -0.01 -0.05 0.00 -0.02 -0.02 0.05 -0.02 0.04 0.02 14 1 -0.37 -0.04 0.28 0.04 0.04 -0.07 0.09 0.01 -0.12 15 1 -0.36 -0.11 0.29 -0.24 -0.04 0.04 0.44 0.11 -0.32 16 1 0.14 0.09 -0.11 -0.32 -0.17 0.21 -0.29 -0.13 0.18 13 14 15 A A A Frequencies -- 966.1361 1045.1358 1090.3202 Red. masses -- 1.0263 1.7383 1.2135 Frc consts -- 0.5644 1.1187 0.8499 IR Inten -- 0.4659 16.7440 19.0262 Raman Activ -- 7.3243 11.3154 6.4328 Depolar (P) -- 0.6237 0.0494 0.1026 Depolar (U) -- 0.7682 0.0942 0.1861 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.02 2 6 0.01 0.01 0.02 -0.01 0.01 0.01 -0.01 0.00 0.02 3 1 0.09 0.42 -0.25 0.10 0.04 -0.04 0.00 0.00 0.01 4 1 -0.18 -0.43 -0.15 0.10 0.01 -0.05 0.07 0.03 -0.02 5 1 -0.18 0.43 -0.15 0.10 -0.01 -0.05 0.08 -0.03 -0.02 6 1 0.09 -0.42 -0.25 0.10 -0.04 -0.04 0.00 0.00 0.01 7 6 0.00 -0.01 0.00 -0.07 0.10 -0.01 -0.02 -0.03 0.06 8 6 0.00 0.00 0.00 0.04 0.13 0.00 0.01 -0.02 -0.06 9 1 0.02 -0.01 -0.01 0.07 0.01 -0.18 0.35 -0.14 -0.26 10 1 -0.04 0.01 0.02 -0.10 -0.27 -0.10 0.23 -0.10 -0.17 11 1 -0.06 0.01 0.02 0.33 0.15 0.42 -0.38 0.03 0.18 12 6 0.00 0.01 0.00 -0.07 -0.10 -0.01 -0.02 0.03 0.06 13 6 0.00 0.00 0.00 0.04 -0.13 0.00 0.01 0.02 -0.06 14 1 0.02 0.01 -0.01 0.07 -0.01 -0.18 0.35 0.14 -0.26 15 1 -0.06 -0.01 0.02 0.33 -0.15 0.42 -0.38 -0.03 0.18 16 1 -0.04 -0.01 0.02 -0.10 0.27 -0.10 0.23 0.10 -0.17 16 17 18 A A A Frequencies -- 1097.5977 1115.9504 1145.8535 Red. masses -- 1.1660 1.1502 1.2007 Frc consts -- 0.8276 0.8440 0.9289 IR Inten -- 15.9992 0.5688 12.5849 Raman Activ -- 1.8877 0.4048 0.8778 Depolar (P) -- 0.7500 0.7499 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.04 -0.04 0.00 -0.05 0.02 0.01 0.02 2 6 0.05 -0.01 -0.04 0.04 0.00 0.05 -0.02 0.01 -0.02 3 1 0.13 0.11 -0.06 0.54 0.00 -0.12 -0.25 -0.01 0.07 4 1 0.44 0.08 -0.21 -0.28 0.07 0.16 0.08 -0.02 -0.04 5 1 -0.44 0.08 0.21 0.28 0.07 -0.16 -0.08 -0.02 0.04 6 1 -0.13 0.11 0.06 -0.54 0.00 0.12 0.25 -0.01 -0.06 7 6 0.02 0.00 0.00 0.03 0.00 -0.04 0.06 0.00 -0.06 8 6 -0.05 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.02 0.02 9 1 0.03 0.04 0.02 -0.20 0.02 0.14 -0.43 0.09 0.34 10 1 0.30 -0.07 -0.14 0.06 0.00 -0.02 -0.20 0.09 0.13 11 1 0.27 -0.04 -0.16 0.09 -0.02 -0.07 0.12 -0.04 -0.14 12 6 -0.02 0.00 0.00 -0.03 0.00 0.04 -0.06 0.00 0.06 13 6 0.05 0.00 -0.02 0.01 0.00 0.00 0.01 -0.02 -0.02 14 1 -0.03 0.04 -0.02 0.20 0.02 -0.14 0.43 0.10 -0.34 15 1 -0.27 -0.04 0.16 -0.09 -0.02 0.07 -0.12 -0.04 0.14 16 1 -0.30 -0.07 0.13 -0.06 0.00 0.02 0.20 0.09 -0.13 19 20 21 A A A Frequencies -- 1175.7258 1176.1398 1213.1657 Red. masses -- 1.3003 1.1932 1.4742 Frc consts -- 1.0590 0.9725 1.2783 IR Inten -- 5.4383 54.6175 0.9788 Raman Activ -- 0.7873 1.2421 12.9074 Depolar (P) -- 0.7139 0.5395 0.1310 Depolar (U) -- 0.8331 0.7009 0.2316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.02 0.07 0.00 -0.03 0.02 -0.01 -0.01 2 6 0.09 -0.02 -0.04 0.02 0.02 -0.01 0.02 0.01 -0.01 3 1 0.15 0.03 -0.04 -0.37 -0.16 0.11 -0.12 -0.06 0.04 4 1 0.22 0.07 -0.09 -0.35 -0.13 0.15 -0.14 -0.06 0.06 5 1 -0.39 0.13 0.16 -0.17 0.07 0.07 -0.14 0.06 0.06 6 1 -0.34 0.11 0.10 -0.22 0.11 0.07 -0.12 0.06 0.04 7 6 -0.01 0.01 0.02 0.01 -0.02 0.02 -0.07 0.08 -0.05 8 6 0.08 -0.02 -0.05 0.03 0.01 -0.03 0.07 0.01 0.04 9 1 -0.04 -0.01 0.03 -0.04 -0.14 -0.03 0.17 0.46 0.02 10 1 -0.51 0.07 0.19 -0.30 -0.05 0.06 0.17 0.26 0.11 11 1 -0.31 0.03 0.15 -0.05 0.04 0.14 -0.28 0.04 -0.01 12 6 0.01 0.02 -0.01 0.00 0.01 0.03 -0.07 -0.08 -0.05 13 6 -0.04 -0.02 0.02 0.07 0.00 -0.05 0.07 -0.01 0.04 14 1 0.01 0.07 -0.04 -0.06 0.12 -0.01 0.17 -0.46 0.02 15 1 0.22 0.01 -0.04 -0.21 -0.05 0.19 -0.27 -0.04 -0.01 16 1 0.24 0.09 -0.12 -0.52 0.00 0.15 0.17 -0.26 0.11 22 23 24 A A A Frequencies -- 1230.7450 1349.6419 1386.9634 Red. masses -- 1.5193 1.8551 1.5050 Frc consts -- 1.3559 1.9910 1.7058 IR Inten -- 0.4155 0.6776 0.0024 Raman Activ -- 5.5882 41.6126 1.6518 Depolar (P) -- 0.7500 0.1505 0.7500 Depolar (U) -- 0.8571 0.2616 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.02 0.18 0.00 0.03 0.00 0.10 2 6 -0.01 0.00 0.01 -0.02 -0.18 0.00 -0.03 0.00 -0.10 3 1 -0.02 -0.01 0.00 0.05 0.36 -0.09 0.10 0.36 -0.12 4 1 -0.04 -0.01 0.02 0.11 0.35 0.02 -0.08 -0.34 -0.07 5 1 0.04 -0.01 -0.02 0.11 -0.35 0.02 0.08 -0.34 0.07 6 1 0.02 -0.01 0.00 0.05 -0.36 -0.09 -0.10 0.36 0.12 7 6 -0.01 0.08 -0.03 0.02 0.05 0.03 -0.04 0.01 -0.06 8 6 -0.04 -0.12 -0.01 0.02 -0.02 -0.05 0.05 -0.01 0.06 9 1 0.15 0.34 0.03 0.06 0.20 0.11 -0.15 -0.24 -0.16 10 1 0.20 0.18 0.01 -0.32 -0.01 0.07 0.17 0.21 0.11 11 1 -0.39 -0.13 -0.31 -0.15 0.00 0.03 -0.06 0.00 0.02 12 6 0.01 0.08 0.03 0.02 -0.05 0.03 0.04 0.01 0.06 13 6 0.04 -0.12 0.01 0.02 0.02 -0.05 -0.05 -0.01 -0.06 14 1 -0.15 0.34 -0.03 0.06 -0.20 0.11 0.15 -0.24 0.16 15 1 0.39 -0.12 0.31 -0.15 0.00 0.03 0.06 0.00 -0.02 16 1 -0.21 0.19 -0.01 -0.32 0.01 0.07 -0.17 0.21 -0.11 25 26 27 A A A Frequencies -- 1401.2300 1438.4510 1597.3607 Red. masses -- 1.4785 1.5602 1.2301 Frc consts -- 1.7104 1.9021 1.8493 IR Inten -- 0.0258 0.4895 2.9725 Raman Activ -- 4.8376 5.5063 5.3568 Depolar (P) -- 0.7500 0.3008 0.7500 Depolar (U) -- 0.8571 0.4625 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.08 -0.01 -0.09 0.01 0.00 0.00 0.00 2 6 -0.03 0.00 -0.08 -0.01 0.09 0.00 0.00 0.00 0.00 3 1 0.08 0.30 -0.10 0.09 -0.16 0.02 -0.01 0.01 0.00 4 1 -0.17 -0.34 -0.03 0.07 -0.15 -0.08 -0.01 0.00 0.01 5 1 0.17 -0.33 0.03 0.07 0.15 -0.08 0.01 0.00 -0.01 6 1 -0.08 0.30 0.10 0.09 0.16 0.02 0.01 0.01 0.00 7 6 0.04 -0.01 0.07 0.06 0.04 0.07 0.05 0.06 0.06 8 6 -0.05 0.01 -0.07 -0.06 -0.01 -0.07 0.01 0.00 0.02 9 1 0.16 0.27 0.17 0.21 0.44 0.23 -0.13 -0.37 -0.10 10 1 -0.21 -0.21 -0.11 -0.22 -0.21 -0.11 -0.10 -0.34 -0.09 11 1 0.06 0.00 -0.01 0.02 -0.03 -0.08 -0.20 -0.04 -0.38 12 6 -0.04 -0.01 -0.07 0.06 -0.04 0.07 -0.05 0.06 -0.06 13 6 0.05 0.01 0.07 -0.06 0.01 -0.07 -0.01 0.00 -0.02 14 1 -0.16 0.27 -0.17 0.21 -0.44 0.23 0.13 -0.37 0.10 15 1 -0.06 0.00 0.01 0.02 0.03 -0.08 0.20 -0.04 0.38 16 1 0.21 -0.21 0.11 -0.22 0.21 -0.11 0.10 -0.34 0.09 28 29 30 A A A Frequencies -- 1632.9270 1634.2336 1690.2748 Red. masses -- 1.1067 1.8242 1.2485 Frc consts -- 1.7386 2.8704 2.1017 IR Inten -- 2.7804 7.5676 3.6856 Raman Activ -- 4.4501 11.8836 12.3019 Depolar (P) -- 0.7497 0.4549 0.5166 Depolar (U) -- 0.8569 0.6253 0.6813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 -0.02 0.01 0.01 -0.02 0.08 0.01 2 6 0.01 0.07 0.00 -0.02 -0.01 0.01 -0.02 -0.08 0.01 3 1 0.19 -0.40 0.24 0.13 -0.14 0.07 0.17 -0.26 0.18 4 1 0.02 -0.39 -0.31 0.05 -0.14 -0.13 0.02 -0.25 -0.25 5 1 -0.01 -0.38 0.30 0.05 0.16 -0.15 0.02 0.25 -0.25 6 1 -0.19 -0.40 -0.24 0.14 0.16 0.08 0.17 0.26 0.18 7 6 0.00 0.00 0.00 0.03 0.18 0.02 0.01 0.01 0.01 8 6 0.00 0.00 0.00 0.03 -0.04 0.02 -0.02 -0.04 -0.04 9 1 -0.01 -0.01 0.00 -0.20 -0.31 -0.16 -0.01 -0.02 0.01 10 1 0.00 0.00 0.00 -0.07 -0.16 0.00 0.04 0.34 0.09 11 1 -0.01 0.00 -0.01 -0.26 -0.06 -0.33 0.13 0.00 0.31 12 6 0.00 0.00 0.00 0.03 -0.18 0.01 0.01 -0.01 0.01 13 6 0.00 0.00 0.00 0.03 0.04 0.02 -0.02 0.04 -0.04 14 1 0.00 0.00 0.00 -0.20 0.31 -0.16 -0.01 0.02 0.01 15 1 0.00 0.00 0.00 -0.26 0.06 -0.33 0.13 0.00 0.31 16 1 -0.01 0.00 0.00 -0.07 0.16 0.00 0.04 -0.34 0.09 31 32 33 A A A Frequencies -- 1724.5859 1735.9760 3315.9290 Red. masses -- 1.8399 2.0097 1.0603 Frc consts -- 3.2241 3.5684 6.8687 IR Inten -- 2.7490 2.7330 1.8270 Raman Activ -- 16.7162 9.1378 6.9797 Depolar (P) -- 0.7292 0.7500 0.7499 Depolar (U) -- 0.8434 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 2 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 3 1 0.11 -0.23 0.19 0.01 0.00 0.00 0.04 0.13 0.24 4 1 -0.04 -0.22 -0.21 0.01 0.00 -0.01 -0.20 0.21 -0.33 5 1 -0.04 0.22 -0.21 -0.02 0.00 0.01 0.20 0.22 0.33 6 1 0.11 0.23 0.19 -0.01 0.00 0.00 -0.04 0.13 -0.24 7 6 -0.04 -0.11 -0.03 -0.09 -0.09 -0.09 0.01 -0.01 0.02 8 6 0.05 0.07 0.05 0.08 0.09 0.09 0.01 0.02 0.01 9 1 0.07 0.12 0.04 0.10 0.36 0.06 -0.16 0.15 -0.22 10 1 -0.07 -0.38 -0.09 -0.07 -0.40 -0.05 -0.05 0.07 -0.16 11 1 -0.10 0.05 -0.26 -0.16 0.07 -0.35 -0.02 -0.31 0.04 12 6 -0.04 0.11 -0.03 0.09 -0.09 0.09 -0.01 -0.01 -0.02 13 6 0.05 -0.07 0.06 -0.08 0.08 -0.09 -0.01 0.02 -0.01 14 1 0.08 -0.12 0.04 -0.10 0.36 -0.06 0.16 0.15 0.23 15 1 -0.10 -0.05 -0.27 0.16 0.06 0.34 0.02 -0.30 -0.04 16 1 -0.07 0.39 -0.09 0.07 -0.39 0.04 0.05 0.07 0.16 34 35 36 A A A Frequencies -- 3319.4288 3323.7681 3331.8976 Red. masses -- 1.0700 1.0627 1.0703 Frc consts -- 6.9464 6.9170 7.0005 IR Inten -- 0.8464 11.1739 32.1482 Raman Activ -- 74.0681 77.5147 7.8250 Depolar (P) -- 0.7500 0.5735 0.7482 Depolar (U) -- 0.8571 0.7290 0.8560 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 -0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.03 0.11 0.21 0.01 0.05 0.08 0.01 0.05 0.09 4 1 -0.17 0.18 -0.28 -0.07 0.07 -0.11 -0.06 0.07 -0.10 5 1 0.17 0.18 0.28 -0.06 -0.07 -0.10 0.07 0.07 0.11 6 1 -0.03 0.12 -0.21 0.01 -0.04 0.08 -0.01 0.06 -0.10 7 6 -0.02 0.02 -0.03 -0.01 0.01 -0.01 0.02 -0.01 0.02 8 6 0.00 -0.01 0.00 -0.01 -0.04 -0.02 -0.01 -0.03 -0.02 9 1 0.25 -0.24 0.37 0.13 -0.12 0.19 -0.18 0.16 -0.26 10 1 0.01 -0.02 0.04 0.10 -0.13 0.29 0.11 -0.13 0.31 11 1 0.01 0.19 -0.02 0.04 0.54 -0.07 0.03 0.46 -0.06 12 6 0.02 0.02 0.03 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 13 6 0.00 -0.01 0.00 -0.01 0.04 -0.02 0.01 -0.03 0.02 14 1 -0.26 -0.24 -0.37 0.13 0.13 0.19 0.18 0.17 0.26 15 1 -0.01 0.20 0.02 0.04 -0.53 -0.07 -0.03 0.46 0.06 16 1 -0.01 -0.02 -0.04 0.10 0.12 0.28 -0.11 -0.13 -0.31 37 38 39 A A A Frequencies -- 3335.1369 3348.1831 3396.0040 Red. masses -- 1.0654 1.0900 1.1116 Frc consts -- 6.9820 7.1994 7.5532 IR Inten -- 12.8451 14.1539 0.4562 Raman Activ -- 126.4113 228.4713 57.8644 Depolar (P) -- 0.0865 0.1182 0.7500 Depolar (U) -- 0.1592 0.2114 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.06 2 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.02 -0.01 0.06 3 1 -0.05 -0.19 -0.34 0.00 0.02 0.04 0.06 0.29 0.48 4 1 0.26 -0.27 0.42 -0.03 0.03 -0.04 0.16 -0.17 0.25 5 1 0.26 0.27 0.41 -0.03 -0.03 -0.04 -0.16 -0.18 -0.25 6 1 -0.05 0.19 -0.34 0.00 -0.02 0.04 -0.06 0.29 -0.49 7 6 -0.01 0.00 -0.01 -0.03 0.03 -0.04 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.01 0.01 0.02 0.00 0.02 -0.02 9 1 0.06 -0.06 0.09 0.32 -0.30 0.46 0.02 -0.02 0.02 10 1 0.01 -0.01 0.03 -0.07 0.09 -0.21 0.06 -0.07 0.17 11 1 0.01 0.12 -0.01 -0.01 -0.19 0.02 -0.01 -0.14 0.01 12 6 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 0.00 0.00 0.00 13 6 0.00 0.01 0.00 0.01 -0.01 0.02 0.00 0.02 0.02 14 1 0.06 0.06 0.09 0.31 0.30 0.46 -0.02 -0.01 -0.02 15 1 0.01 -0.13 -0.02 -0.01 0.19 0.02 0.01 -0.14 -0.01 16 1 0.01 0.02 0.04 -0.07 -0.09 -0.21 -0.06 -0.06 -0.16 40 41 42 A A A Frequencies -- 3408.7526 3409.4502 3425.9920 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6141 7.6149 7.7109 IR Inten -- 12.7078 4.8743 20.2160 Raman Activ -- 15.0974 79.7632 37.6842 Depolar (P) -- 0.7472 0.7170 0.6947 Depolar (U) -- 0.8553 0.8352 0.8199 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.00 0.00 -0.01 0.02 0.01 0.06 2 6 -0.01 0.00 -0.02 0.00 0.00 -0.02 0.02 -0.01 0.06 3 1 -0.02 -0.10 -0.17 0.02 0.06 0.10 -0.06 -0.29 -0.48 4 1 -0.07 0.08 -0.11 0.03 -0.03 0.04 -0.18 0.20 -0.28 5 1 0.06 0.07 0.10 0.04 0.05 0.06 -0.18 -0.20 -0.28 6 1 0.02 -0.09 0.15 0.02 -0.08 0.14 -0.06 0.28 -0.48 7 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 8 6 -0.01 0.05 -0.05 0.01 -0.04 0.04 0.00 -0.01 0.01 9 1 0.05 -0.04 0.06 -0.05 0.04 -0.07 -0.01 0.01 -0.01 10 1 0.19 -0.21 0.55 -0.15 0.17 -0.44 -0.04 0.05 -0.12 11 1 -0.03 -0.40 0.04 0.03 0.33 -0.03 0.01 0.08 -0.01 12 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 13 6 0.01 0.04 0.04 0.01 0.05 0.05 0.00 0.01 0.01 14 1 -0.03 -0.03 -0.05 -0.06 -0.05 -0.08 -0.01 -0.01 -0.01 15 1 0.03 -0.31 -0.03 0.03 -0.41 -0.04 0.01 -0.08 -0.01 16 1 -0.15 -0.17 -0.43 -0.19 -0.22 -0.56 -0.04 -0.05 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.09933 498.26850 766.79407 X 0.99975 -0.00038 0.02236 Y 0.00039 1.00000 -0.00008 Z -0.02236 0.00009 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21328 0.17383 0.11296 Rotational constants (GHZ): 4.44409 3.62203 2.35362 1 imaginary frequencies ignored. Zero-point vibrational energy 398708.2 (Joules/Mol) 95.29355 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.90 408.66 466.87 614.13 684.79 (Kelvin) 816.02 961.94 1049.89 1135.37 1247.97 1288.89 1390.05 1503.72 1568.73 1579.20 1605.60 1648.63 1691.61 1692.20 1745.47 1770.77 1941.83 1995.53 2016.05 2069.61 2298.24 2349.41 2351.29 2431.93 2481.29 2497.68 4770.88 4775.91 4782.16 4793.85 4798.51 4817.28 4886.09 4904.43 4905.43 4929.23 Zero-point correction= 0.151860 (Hartree/Particle) Thermal correction to Energy= 0.157550 Thermal correction to Enthalpy= 0.158494 Thermal correction to Gibbs Free Energy= 0.122919 Sum of electronic and zero-point Energies= -231.451348 Sum of electronic and thermal Energies= -231.445659 Sum of electronic and thermal Enthalpies= -231.444714 Sum of electronic and thermal Free Energies= -231.480290 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.864 21.712 74.875 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.542 Vibrational 97.087 15.750 9.203 Vibration 1 0.624 1.883 2.472 Vibration 2 0.682 1.703 1.509 Vibration 3 0.709 1.626 1.287 Vibration 4 0.789 1.412 0.869 Vibration 5 0.833 1.303 0.721 Vibration 6 0.923 1.102 0.510 Q Log10(Q) Ln(Q) Total Bot 0.289422D-56 -56.538469 -130.184636 Total V=0 0.205165D+14 13.312104 30.652251 Vib (Bot) 0.702264D-69 -69.153500 -159.231818 Vib (Bot) 1 0.120993D+01 0.082761 0.190564 Vib (Bot) 2 0.675444D+00 -0.170411 -0.392385 Vib (Bot) 3 0.577746D+00 -0.238263 -0.548621 Vib (Bot) 4 0.409206D+00 -0.388058 -0.893537 Vib (Bot) 5 0.352608D+00 -0.452708 -1.042398 Vib (Bot) 6 0.272120D+00 -0.565239 -1.301512 Vib (V=0) 0.497820D+01 0.697073 1.605069 Vib (V=0) 1 0.180917D+01 0.257480 0.592870 Vib (V=0) 2 0.134037D+01 0.127225 0.292947 Vib (V=0) 3 0.126406D+01 0.101768 0.234330 Vib (V=0) 4 0.114610D+01 0.059224 0.136368 Vib (V=0) 5 0.111183D+01 0.046037 0.106005 Vib (V=0) 6 0.106925D+01 0.029081 0.066961 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.141005D+06 5.149234 11.856549 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068318 -0.000385864 -0.000042096 2 6 -0.000129362 0.000340230 -0.000031282 3 1 -0.000003673 0.000039389 -0.000000199 4 1 0.000014591 0.000054561 0.000025679 5 1 0.000030601 -0.000030519 0.000024310 6 1 0.000059952 -0.000053230 0.000020921 7 6 -0.000279554 -0.000342307 0.000144310 8 6 0.000267920 0.000090308 -0.000130646 9 1 0.000038112 0.000019448 0.000005680 10 1 -0.000049892 0.000021401 -0.000006512 11 1 -0.000024343 0.000002572 -0.000020125 12 6 -0.000190729 0.000467151 0.000145270 13 6 0.000363174 -0.000191473 -0.000143862 14 1 0.000036160 -0.000030698 -0.000005096 15 1 -0.000029339 0.000001168 -0.000009323 16 1 -0.000035301 -0.000002138 0.000022970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467151 RMS 0.000150867 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000332163 RMS 0.000054782 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 --- -0.06190 0.00198 0.00848 0.01149 0.01319 Eigenvalues --- 0.01562 0.01824 0.02121 0.02426 0.02704 Eigenvalues --- 0.02815 0.02867 0.03080 0.03502 0.03590 Eigenvalues --- 0.04387 0.05139 0.05319 0.05858 0.06039 Eigenvalues --- 0.06659 0.06960 0.06978 0.08369 0.12168 Eigenvalues --- 0.14486 0.14766 0.19401 0.33979 0.34768 Eigenvalues --- 0.36256 0.37768 0.37971 0.39348 0.39358 Eigenvalues --- 0.39684 0.39728 0.40429 0.40572 0.49830 Eigenvalues --- 0.50328 0.55508 Eigenvectors required to have negative eigenvalues: R7 R4 D1 D5 D51 1 -0.53327 -0.53315 0.16397 -0.16378 0.15162 D40 R1 D54 D37 R12 1 -0.15158 0.14264 0.13747 -0.13742 -0.13185 Angle between quadratic step and forces= 85.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054253 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60012 -0.00025 0.00000 -0.00008 -0.00008 2.60004 R2 2.02344 0.00002 0.00000 0.00008 0.00008 2.02351 R3 2.02900 0.00003 0.00000 0.00012 0.00012 2.02912 R4 4.17688 0.00009 0.00000 -0.00141 -0.00141 4.17547 R5 2.02905 0.00002 0.00000 0.00006 0.00006 2.02912 R6 2.02346 0.00001 0.00000 0.00005 0.00005 2.02351 R7 4.17868 0.00002 0.00000 -0.00322 -0.00322 4.17546 R8 4.43805 0.00001 0.00000 -0.00066 -0.00066 4.43739 R9 4.43998 -0.00002 0.00000 -0.00260 -0.00260 4.43739 R10 2.58912 -0.00027 0.00000 -0.00017 -0.00017 2.58895 R11 2.03044 0.00001 0.00000 0.00002 0.00002 2.03045 R12 2.63496 0.00020 0.00000 0.00017 0.00017 2.63512 R13 2.02343 0.00002 0.00000 0.00007 0.00007 2.02349 R14 2.03010 0.00000 0.00000 0.00002 0.00002 2.03011 R15 2.58928 -0.00033 0.00000 -0.00033 -0.00033 2.58895 R16 2.03046 0.00001 0.00000 0.00000 0.00000 2.03045 R17 2.03008 0.00000 0.00000 0.00003 0.00003 2.03011 R18 2.02339 0.00004 0.00000 0.00011 0.00011 2.02349 A1 2.09384 0.00002 0.00000 0.00013 0.00013 2.09397 A2 2.09002 0.00000 0.00000 0.00009 0.00009 2.09010 A3 1.90484 0.00002 0.00000 0.00005 0.00005 1.90489 A4 2.01053 -0.00002 0.00000 -0.00049 -0.00049 2.01004 A5 1.60101 -0.00002 0.00000 0.00052 0.00052 1.60154 A6 1.58858 -0.00002 0.00000 -0.00004 -0.00004 1.58854 A7 2.09012 0.00001 0.00000 -0.00001 -0.00001 2.09010 A8 2.09371 0.00002 0.00000 0.00026 0.00026 2.09397 A9 1.90479 -0.00001 0.00000 0.00009 0.00009 1.90489 A10 2.01037 -0.00002 0.00000 -0.00032 -0.00032 2.01004 A11 1.58834 -0.00001 0.00000 0.00020 0.00020 1.58854 A12 1.60172 -0.00002 0.00000 -0.00019 -0.00019 1.60153 A13 1.37621 0.00001 0.00000 -0.00017 -0.00017 1.37604 A14 1.37617 0.00001 0.00000 -0.00012 -0.00012 1.37604 A15 2.07517 0.00002 0.00000 0.00030 0.00030 2.07547 A16 2.12009 0.00002 0.00000 -0.00001 -0.00001 2.12008 A17 2.06444 -0.00004 0.00000 -0.00017 -0.00017 2.06427 A18 1.77250 0.00000 0.00000 0.00067 0.00067 1.77317 A19 1.49919 -0.00001 0.00000 0.00016 0.00016 1.49935 A20 1.80553 -0.00001 0.00000 -0.00035 -0.00035 1.80517 A21 2.10886 0.00000 0.00000 -0.00009 -0.00009 2.10877 A22 2.09377 0.00001 0.00000 -0.00004 -0.00004 2.09373 A23 2.00115 0.00000 0.00000 -0.00009 -0.00009 2.00107 A24 1.46307 0.00001 0.00000 -0.00009 -0.00009 1.46298 A25 2.12050 -0.00005 0.00000 -0.00041 -0.00041 2.12008 A26 2.06441 -0.00002 0.00000 -0.00014 -0.00014 2.06427 A27 2.07487 0.00007 0.00000 0.00060 0.00060 2.07547 A28 1.77293 0.00001 0.00000 0.00023 0.00023 1.77317 A29 1.80535 0.00000 0.00000 -0.00018 -0.00018 1.80517 A30 1.49917 -0.00003 0.00000 0.00018 0.00018 1.49935 A31 2.09363 -0.00001 0.00000 0.00011 0.00011 2.09373 A32 2.10874 0.00003 0.00000 0.00003 0.00003 2.10877 A33 2.00132 -0.00001 0.00000 -0.00025 -0.00025 2.00107 A34 1.46336 0.00002 0.00000 -0.00039 -0.00039 1.46298 D1 -2.68019 -0.00001 0.00000 0.00053 0.00053 -2.67967 D2 -0.00026 0.00003 0.00000 0.00026 0.00026 0.00000 D3 1.81064 0.00001 0.00000 0.00022 0.00022 1.81086 D4 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D5 2.68018 0.00004 0.00000 -0.00052 -0.00052 2.67966 D6 -1.79210 0.00001 0.00000 -0.00056 -0.00056 -1.79267 D7 1.79289 -0.00001 0.00000 -0.00023 -0.00023 1.79266 D8 -1.81036 0.00003 0.00000 -0.00050 -0.00050 -1.81086 D9 0.00054 0.00001 0.00000 -0.00054 -0.00054 0.00000 D10 1.59526 0.00000 0.00000 -0.00019 -0.00019 1.59507 D11 -1.98642 0.00002 0.00000 -0.00078 -0.00078 -1.98720 D12 -0.37384 -0.00001 0.00000 -0.00024 -0.00024 -0.37409 D13 0.88185 0.00002 0.00000 0.00047 0.00047 0.88232 D14 3.06284 0.00001 0.00000 0.00062 0.00062 3.06346 D15 -1.22374 0.00000 0.00000 0.00039 0.00039 -1.22335 D16 -1.25877 0.00000 0.00000 0.00009 0.00009 -1.25868 D17 0.92223 0.00000 0.00000 0.00023 0.00023 0.92246 D18 2.91883 -0.00002 0.00000 0.00001 0.00001 2.91884 D19 3.01300 0.00002 0.00000 0.00056 0.00056 3.01356 D20 -1.08918 0.00002 0.00000 0.00070 0.00070 -1.08848 D21 0.90742 0.00000 0.00000 0.00048 0.00048 0.90790 D22 -1.59495 0.00002 0.00000 -0.00012 -0.00012 -1.59507 D23 1.98721 -0.00003 0.00000 -0.00001 -0.00001 1.98720 D24 0.37397 0.00001 0.00000 0.00011 0.00011 0.37409 D25 -0.88291 0.00001 0.00000 0.00060 0.00060 -0.88231 D26 1.22279 0.00000 0.00000 0.00057 0.00057 1.22336 D27 -3.06396 0.00000 0.00000 0.00051 0.00051 -3.06345 D28 -3.01407 0.00000 0.00000 0.00051 0.00051 -3.01356 D29 -0.90837 0.00000 0.00000 0.00047 0.00047 -0.90789 D30 1.08807 0.00000 0.00000 0.00041 0.00041 1.08849 D31 1.25785 0.00002 0.00000 0.00083 0.00083 1.25868 D32 -2.91963 0.00001 0.00000 0.00080 0.00080 -2.91884 D33 -0.92319 0.00002 0.00000 0.00073 0.00073 -0.92246 D34 0.86043 0.00002 0.00000 0.00032 0.00032 0.86075 D35 -0.86134 -0.00001 0.00000 0.00060 0.00060 -0.86075 D36 -1.88011 -0.00001 0.00000 -0.00071 -0.00071 -1.88083 D37 2.79527 0.00000 0.00000 -0.00129 -0.00129 2.79398 D38 0.09339 -0.00002 0.00000 -0.00070 -0.00070 0.09269 D39 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-0.00005456,-0.00002568,-0.00003060,0.00003052,-0.00002431,-0.00005995 ,0.00005323,-0.00002092,0.00027955,0.00034231,-0.00014431,-0.00026792, -0.00009031,0.00013065,-0.00003811,-0.00001945,-0.00000568,0.00004989, -0.00002140,0.00000651,0.00002434,-0.00000257,0.00002013,0.00019073,-0 .00046715,-0.00014527,-0.00036317,0.00019147,0.00014386,-0.00003616,0. 00003070,0.00000510,0.00002934,-0.00000117,0.00000932,0.00003530,0.000 00214,-0.00002297|||@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 18:57:18 2014.