Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4948. 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 31-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\ht1010\Desktop\Work\boat-TS-succesful2.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g geom=connectivity ------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,116=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=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- boat-TS-succesful ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.69187 -1.00427 1.07007 C 0.37162 -0.18245 1.38984 C 0.37162 1.16152 1.07017 C 0.37162 1.16152 -1.07017 C 0.37162 -0.18245 -1.38984 C -0.69187 -1.00427 -1.07007 H -0.63061 -2.05652 1.27585 H 1.32458 -0.65045 1.56726 H 1.32458 -0.65045 -1.56726 H -1.68641 -0.59908 -1.09625 H -0.63061 -2.05652 -1.27585 H -1.68641 -0.59908 1.09625 H 1.24143 1.7567 1.27642 H -0.55724 1.70054 1.09603 H -0.55724 1.70054 -1.09603 H 1.24143 1.7567 -1.27642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1401 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1403 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3827 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6427 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.86 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0466 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3965 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6902 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6786 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4539 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4594 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3792 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6512 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8538 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0725 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3794 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6842 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3792 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3794 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0725 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8538 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6512 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6842 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6786 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4594 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4539 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3827 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3965 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0466 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.86 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6427 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6902 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7662 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8606 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9894 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3627 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4247 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9486 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1384 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3633 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3633 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4983 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1384 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4983 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7644 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0215 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.402 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8612 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3959 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9724 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1264 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3822 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3822 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4913 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1264 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4913 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7644 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8612 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.402 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9724 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0215 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.3959 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7662 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4247 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9894 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8606 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9486 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3627 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 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 -0.691871 -1.004268 1.070072 2 6 0 0.371624 -0.182453 1.389835 3 6 0 0.371624 1.161523 1.070169 4 6 0 0.371624 1.161523 -1.070169 5 6 0 0.371624 -0.182453 -1.389835 6 6 0 -0.691871 -1.004268 -1.070072 7 1 0 -0.630613 -2.056519 1.275846 8 1 0 1.324581 -0.650445 1.567260 9 1 0 1.324581 -0.650445 -1.567260 10 1 0 -1.686413 -0.599081 -1.096253 11 1 0 -0.630613 -2.056519 -1.275846 12 1 0 -1.686413 -0.599081 1.096253 13 1 0 1.241430 1.756696 1.276420 14 1 0 -0.557243 1.700540 1.096030 15 1 0 -0.557243 1.700540 -1.096030 16 1 0 1.241430 1.756696 -1.276420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381539 0.000000 3 C 2.412814 1.381469 0.000000 4 C 3.225260 2.803193 2.140339 0.000000 5 C 2.803131 2.779670 2.803193 1.381469 0.000000 6 C 2.140144 2.803131 3.225260 2.412814 1.381539 7 H 1.073931 2.128285 3.376770 4.106587 3.409173 8 H 2.106766 1.076394 2.106764 3.338771 3.141903 9 H 3.338680 3.141903 3.338771 2.106764 1.076394 10 H 2.417903 3.254186 3.468231 2.708490 2.120208 11 H 2.571831 3.409173 4.106587 3.376770 2.128285 12 H 1.074233 2.120208 2.708490 3.468231 3.254186 13 H 3.376855 2.128315 1.073933 2.572406 3.409659 14 H 2.708282 2.120089 1.074245 2.417799 3.253918 15 H 3.467869 3.253918 2.417799 1.074245 2.120089 16 H 4.106896 3.409659 2.572406 1.073933 2.128315 6 7 8 9 10 6 C 0.000000 7 H 2.571831 0.000000 8 H 3.338680 2.425851 0.000000 9 H 2.106766 3.726000 3.134519 0.000000 10 H 1.074233 2.977531 4.020326 3.048044 0.000000 11 H 1.073931 2.551691 3.726000 2.425851 1.808616 12 H 2.417903 1.808616 3.048044 4.020326 2.192506 13 H 4.106896 4.247959 2.426073 3.726628 4.444268 14 H 3.467869 3.762076 3.048024 4.020138 3.371852 15 H 2.708282 4.443723 4.020138 3.048024 2.561890 16 H 3.376855 4.955725 3.726628 2.426073 3.762234 11 12 13 14 15 11 H 0.000000 12 H 2.977531 0.000000 13 H 4.955725 3.762234 0.000000 14 H 4.443723 2.561890 1.808567 0.000000 15 H 3.762076 3.371852 2.977733 2.192060 0.000000 16 H 4.247959 4.444268 2.552840 2.977733 1.808567 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691871 -1.004268 1.070072 2 6 0 0.371623 -0.182453 1.389835 3 6 0 0.371623 1.161523 1.070169 4 6 0 0.371623 1.161523 -1.070169 5 6 0 0.371623 -0.182453 -1.389835 6 6 0 -0.691871 -1.004268 -1.070072 7 1 0 -0.630613 -2.056519 1.275846 8 1 0 1.324581 -0.650445 1.567260 9 1 0 1.324581 -0.650445 -1.567260 10 1 0 -1.686413 -0.599081 -1.096253 11 1 0 -0.630613 -2.056519 -1.275846 12 1 0 -1.686413 -0.599081 1.096253 13 1 0 1.241430 1.756696 1.276420 14 1 0 -0.557243 1.700540 1.096030 15 1 0 -0.557243 1.700540 -1.096030 16 1 0 1.241430 1.756696 -1.276420 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346518 3.7581916 2.3799583 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8220286230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.53D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.489467064 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5789486. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 8.98D-02 1.22D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.25D-02 5.19D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 1.47D-04 2.32D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 7.13D-07 1.76D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.39D-09 6.69D-06. 19 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.79D-12 2.69D-07. 3 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 1.87D-15 7.08D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 142 with 27 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17552 -10.17550 -10.17549 -10.17547 -10.16339 Alpha occ. eigenvalues -- -10.16330 -0.80845 -0.76436 -0.69422 -0.64264 Alpha occ. eigenvalues -- -0.56997 -0.52850 -0.48599 -0.45474 -0.44299 Alpha occ. eigenvalues -- -0.40309 -0.38404 -0.37445 -0.35488 -0.34571 Alpha occ. eigenvalues -- -0.33508 -0.23527 -0.20825 Alpha virt. eigenvalues -- 0.00191 0.02347 0.09747 0.11750 0.13127 Alpha virt. eigenvalues -- 0.14486 0.14710 0.17783 0.18918 0.19645 Alpha virt. eigenvalues -- 0.20219 0.23893 0.24125 0.27107 0.33250 Alpha virt. eigenvalues -- 0.36997 0.41571 0.49892 0.53131 0.55549 Alpha virt. eigenvalues -- 0.57520 0.59224 0.59381 0.63258 0.64970 Alpha virt. eigenvalues -- 0.66561 0.66768 0.69989 0.74635 0.75340 Alpha virt. eigenvalues -- 0.80758 0.82140 0.86299 0.88633 0.88985 Alpha virt. eigenvalues -- 0.91090 0.93035 0.96404 0.96895 0.97451 Alpha virt. eigenvalues -- 0.99062 1.00561 1.01976 1.08796 1.17868 Alpha virt. eigenvalues -- 1.18327 1.29337 1.36946 1.45807 1.72117 Alpha virt. eigenvalues -- 1.84243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.090701 0.545360 -0.051241 -0.025198 -0.031442 0.112543 2 C 0.545360 4.801535 0.545489 -0.031429 -0.057927 -0.031442 3 C -0.051241 0.545489 5.090637 0.112406 -0.031429 -0.025198 4 C -0.025198 -0.031429 0.112406 5.090637 0.545489 -0.051241 5 C -0.031442 -0.057927 -0.031429 0.545489 4.801535 0.545360 6 C 0.112543 -0.031442 -0.025198 -0.051241 0.545360 5.090701 7 H 0.366100 -0.026702 0.005864 0.000256 0.000367 -0.009580 8 H -0.053355 0.383896 -0.053354 0.000371 -0.001329 0.000376 9 H 0.000376 -0.001329 0.000371 -0.053354 0.383896 -0.053355 10 H -0.015424 -0.001653 0.001293 -0.008880 -0.041693 0.377923 11 H -0.009580 0.000367 0.000256 0.005864 -0.026702 0.366100 12 H 0.377923 -0.041693 -0.008880 0.001293 -0.001653 -0.015424 13 H 0.005864 -0.026695 0.366089 -0.009568 0.000366 0.000256 14 H -0.008879 -0.041715 0.377931 -0.015427 -0.001655 0.001295 15 H 0.001295 -0.001655 -0.015427 0.377931 -0.041715 -0.008879 16 H 0.000256 0.000366 -0.009568 0.366089 -0.026695 0.005864 7 8 9 10 11 12 1 C 0.366100 -0.053355 0.000376 -0.015424 -0.009580 0.377923 2 C -0.026702 0.383896 -0.001329 -0.001653 0.000367 -0.041693 3 C 0.005864 -0.053354 0.000371 0.001293 0.000256 -0.008880 4 C 0.000256 0.000371 -0.053354 -0.008880 0.005864 0.001293 5 C 0.000367 -0.001329 0.383896 -0.041693 -0.026702 -0.001653 6 C -0.009580 0.000376 -0.053355 0.377923 0.366100 -0.015424 7 H 0.587202 -0.007475 0.000073 0.001102 -0.002295 -0.042075 8 H -0.007475 0.619688 -0.000424 -0.000067 0.000073 0.005837 9 H 0.000073 -0.000424 0.619688 0.005837 -0.007475 -0.000067 10 H 0.001102 -0.000067 0.005837 0.592881 -0.042075 -0.005546 11 H -0.002295 0.000073 -0.007475 -0.042075 0.587202 0.001102 12 H -0.042075 0.005837 -0.000067 -0.005546 0.001102 0.592881 13 H -0.000253 -0.007472 0.000074 -0.000012 -0.000001 -0.000007 14 H -0.000007 0.005838 -0.000067 -0.000194 -0.000012 0.004974 15 H -0.000012 -0.000067 0.005838 0.004974 -0.000007 -0.000194 16 H -0.000001 0.000074 -0.007472 -0.000007 -0.000253 -0.000012 13 14 15 16 1 C 0.005864 -0.008879 0.001295 0.000256 2 C -0.026695 -0.041715 -0.001655 0.000366 3 C 0.366089 0.377931 -0.015427 -0.009568 4 C -0.009568 -0.015427 0.377931 0.366089 5 C 0.000366 -0.001655 -0.041715 -0.026695 6 C 0.000256 0.001295 -0.008879 0.005864 7 H -0.000253 -0.000007 -0.000012 -0.000001 8 H -0.007472 0.005838 -0.000067 0.000074 9 H 0.000074 -0.000067 0.005838 -0.007472 10 H -0.000012 -0.000194 0.004974 -0.000007 11 H -0.000001 -0.000012 -0.000007 -0.000253 12 H -0.000007 0.004974 -0.000194 -0.000012 13 H 0.587209 -0.042083 0.001101 -0.002289 14 H -0.042083 0.592927 -0.005546 0.001101 15 H 0.001101 -0.005546 0.592927 -0.042083 16 H -0.002289 0.001101 -0.042083 0.587209 Mulliken charges: 1 1 C -0.305298 2 C -0.014774 3 C -0.305240 4 C -0.305240 5 C -0.014774 6 C -0.305298 7 H 0.127438 8 H 0.107391 9 H 0.107391 10 H 0.131542 11 H 0.127438 12 H 0.131542 13 H 0.127422 14 H 0.131519 15 H 0.131519 16 H 0.127422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046318 2 C 0.092617 3 C -0.046299 4 C -0.046299 5 C 0.092617 6 C -0.046318 APT charges: 1 1 C -0.854742 2 C -0.356326 3 C -0.854805 4 C -0.854805 5 C -0.356326 6 C -0.854742 7 H 0.478762 8 H 0.384388 9 H 0.384388 10 H 0.361960 11 H 0.478762 12 H 0.361960 13 H 0.478906 14 H 0.361857 15 H 0.361857 16 H 0.478906 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.014021 2 C 0.028062 3 C -0.014041 4 C -0.014041 5 C 0.028062 6 C -0.014021 Electronic spatial extent (au): = 586.0268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0789 Y= 0.0382 Z= 0.0000 Tot= 0.0877 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6623 YY= -35.6555 ZZ= -42.9200 XY= 0.0038 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4170 YY= 2.4238 ZZ= -4.8408 XY= 0.0038 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0372 YYY= -1.3652 ZZZ= 0.0000 XYY= 0.3315 XXY= 1.2187 XXZ= 0.0000 XZZ= 1.7487 YZZ= -0.8556 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.6622 YYYY= -271.0771 ZZZZ= -416.4417 XXXY= -43.9397 XXXZ= 0.0000 YYYX= -42.3838 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.8548 XXZZ= -83.6842 YYZZ= -108.2360 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.8817 N-N= 2.288220286230D+02 E-N=-1.000818280961D+03 KE= 2.334455305884D+02 Symmetry A' KE= 1.166427279422D+02 Symmetry A" KE= 1.168028026463D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.423 21.209 120.217 0.000 0.000 110.634 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 -0.002984775 -0.005335571 -0.000308418 2 6 0.001669634 -0.000875404 0.008662503 3 6 0.002358232 0.005664264 -0.000438836 4 6 0.002358232 0.005664264 0.000438836 5 6 0.001669634 -0.000875404 -0.008662503 6 6 -0.002984775 -0.005335571 0.000308418 7 1 -0.000347452 -0.008874837 0.002216627 8 1 0.008816648 -0.004306814 0.001737182 9 1 0.008816648 -0.004306814 -0.001737182 10 1 -0.008755843 0.002822130 -0.000267045 11 1 -0.000347452 -0.008874837 -0.002216627 12 1 -0.008755843 0.002822130 0.000267045 13 1 0.006815428 0.005692112 0.002198243 14 1 -0.007571870 0.005214120 0.000326503 15 1 -0.007571870 0.005214120 -0.000326503 16 1 0.006815428 0.005692112 -0.002198243 ------------------------------------------------------------------- Cartesian Forces: Max 0.008874837 RMS 0.004958198 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017324013 RMS 0.004992346 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03626 0.00258 0.00807 0.01003 0.01363 Eigenvalues --- 0.01525 0.02749 0.02770 0.03317 0.03454 Eigenvalues --- 0.04163 0.04305 0.04588 0.05259 0.05666 Eigenvalues --- 0.05733 0.05785 0.05866 0.06104 0.06561 Eigenvalues --- 0.07502 0.07616 0.08891 0.11406 0.11568 Eigenvalues --- 0.12699 0.14025 0.19841 0.37827 0.38094 Eigenvalues --- 0.38336 0.38467 0.38777 0.38808 0.38889 Eigenvalues --- 0.38980 0.39037 0.39093 0.42683 0.47117 Eigenvalues --- 0.48093 0.56497 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D34 D41 1 0.56587 -0.56337 -0.12316 0.12316 0.12288 D6 D18 D33 D38 D5 1 -0.12288 -0.12112 0.12112 0.12004 -0.12004 RFO step: Lambda0=1.398298475D-07 Lambda=-6.05310062D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03294152 RMS(Int)= 0.00013506 Iteration 2 RMS(Cart)= 0.00015550 RMS(Int)= 0.00003587 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003587 ClnCor: largest displacement from symmetrization is 1.71D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61073 0.01728 0.00000 0.02718 0.02718 2.63791 R2 4.04429 0.00737 0.00000 0.13082 0.13082 4.17510 R3 2.02943 0.00910 0.00000 0.02239 0.02239 2.05183 R4 2.03001 0.00918 0.00000 0.02265 0.02265 2.05266 R5 2.61060 0.01732 0.00000 0.02696 0.02696 2.63756 R6 2.03409 0.00996 0.00000 0.02544 0.02544 2.05953 R7 4.04465 0.00729 0.00000 0.13272 0.13272 4.17737 R8 2.02944 0.00910 0.00000 0.02239 0.02239 2.05183 R9 2.03003 0.00917 0.00000 0.02261 0.02261 2.05264 R10 2.61060 0.01732 0.00000 0.02696 0.02696 2.63756 R11 2.03003 0.00917 0.00000 0.02261 0.02261 2.05264 R12 2.02944 0.00910 0.00000 0.02239 0.02239 2.05183 R13 2.61073 0.01728 0.00000 0.02718 0.02718 2.63791 R14 2.03409 0.00996 0.00000 0.02544 0.02544 2.05953 R15 2.03001 0.00918 0.00000 0.02265 0.02265 2.05266 R16 2.02943 0.00910 0.00000 0.02239 0.02239 2.05183 A1 1.80437 0.00023 0.00000 -0.00340 -0.00338 1.80099 A2 2.08816 0.00012 0.00000 0.00399 0.00395 2.09211 A3 2.07450 0.00018 0.00000 0.00649 0.00637 2.08087 A4 1.76360 0.00067 0.00000 0.00454 0.00454 1.76814 A5 1.59517 -0.00066 0.00000 -0.01899 -0.01897 1.57620 A6 2.00172 -0.00046 0.00000 -0.00182 -0.00185 1.99987 A7 2.12369 0.00128 0.00000 0.01397 0.01393 2.13762 A8 2.04996 -0.00070 0.00000 -0.00428 -0.00432 2.04563 A9 2.05005 -0.00073 0.00000 -0.00448 -0.00453 2.04552 A10 1.80431 0.00024 0.00000 -0.00375 -0.00373 1.80058 A11 2.08831 0.00011 0.00000 0.00392 0.00389 2.09220 A12 2.07439 0.00018 0.00000 0.00685 0.00673 2.08112 A13 1.76405 0.00065 0.00000 0.00399 0.00399 1.76804 A14 1.59487 -0.00062 0.00000 -0.01886 -0.01883 1.57604 A15 2.00162 -0.00046 0.00000 -0.00170 -0.00174 1.99988 A16 1.80431 0.00024 0.00000 -0.00375 -0.00373 1.80058 A17 1.59487 -0.00062 0.00000 -0.01886 -0.01883 1.57604 A18 1.76405 0.00065 0.00000 0.00399 0.00399 1.76804 A19 2.07439 0.00018 0.00000 0.00685 0.00673 2.08112 A20 2.08831 0.00011 0.00000 0.00392 0.00389 2.09220 A21 2.00162 -0.00046 0.00000 -0.00170 -0.00174 1.99988 A22 2.12369 0.00128 0.00000 0.01397 0.01393 2.13762 A23 2.05005 -0.00073 0.00000 -0.00448 -0.00453 2.04552 A24 2.04996 -0.00070 0.00000 -0.00428 -0.00432 2.04563 A25 1.80437 0.00023 0.00000 -0.00340 -0.00338 1.80099 A26 1.59517 -0.00066 0.00000 -0.01899 -0.01897 1.57620 A27 1.76360 0.00067 0.00000 0.00454 0.00454 1.76814 A28 2.07450 0.00018 0.00000 0.00649 0.00637 2.08087 A29 2.08816 0.00012 0.00000 0.00399 0.00395 2.09211 A30 2.00172 -0.00046 0.00000 -0.00182 -0.00185 1.99987 D1 1.13038 -0.00120 0.00000 -0.00016 -0.00017 1.13021 D2 -1.63818 -0.00060 0.00000 -0.01471 -0.01473 -1.65291 D3 3.07159 -0.00016 0.00000 0.00500 0.00499 3.07658 D4 0.30304 0.00044 0.00000 -0.00955 -0.00957 0.29347 D5 -0.60082 -0.00062 0.00000 0.02230 0.02233 -0.57850 D6 2.91380 -0.00002 0.00000 0.00775 0.00777 2.92157 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09681 -0.00004 0.00000 -0.00070 -0.00076 -2.09757 D9 2.17055 0.00050 0.00000 0.00495 0.00492 2.17547 D10 -2.17055 -0.00050 0.00000 -0.00495 -0.00492 -2.17547 D11 2.01582 -0.00054 0.00000 -0.00565 -0.00568 2.01015 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09681 0.00004 0.00000 0.00070 0.00076 2.09757 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01582 0.00054 0.00000 0.00565 0.00568 -2.01015 D16 -1.13035 0.00119 0.00000 0.00034 0.00035 -1.13000 D17 -3.07216 0.00017 0.00000 -0.00386 -0.00386 -3.07601 D18 0.60043 0.00066 0.00000 -0.02206 -0.02209 0.57834 D19 1.63819 0.00060 0.00000 0.01493 0.01495 1.65313 D20 -0.30362 -0.00043 0.00000 0.01073 0.01074 -0.29287 D21 -2.91422 0.00006 0.00000 -0.00746 -0.00749 -2.92171 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09660 0.00005 0.00000 0.00106 0.00112 2.09772 D24 -2.17088 -0.00049 0.00000 -0.00451 -0.00448 -2.17536 D25 2.17088 0.00049 0.00000 0.00451 0.00448 2.17536 D26 -2.01570 0.00054 0.00000 0.00557 0.00560 -2.01011 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09660 -0.00005 0.00000 -0.00106 -0.00112 -2.09772 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01570 -0.00054 0.00000 -0.00557 -0.00560 2.01011 D31 1.13035 -0.00119 0.00000 -0.00034 -0.00035 1.13000 D32 -1.63819 -0.00060 0.00000 -0.01493 -0.01495 -1.65313 D33 -0.60043 -0.00066 0.00000 0.02206 0.02209 -0.57834 D34 2.91422 -0.00006 0.00000 0.00746 0.00749 2.92171 D35 3.07216 -0.00017 0.00000 0.00386 0.00386 3.07601 D36 0.30362 0.00043 0.00000 -0.01073 -0.01074 0.29287 D37 -1.13038 0.00120 0.00000 0.00016 0.00017 -1.13021 D38 0.60082 0.00062 0.00000 -0.02230 -0.02233 0.57850 D39 -3.07159 0.00016 0.00000 -0.00500 -0.00499 -3.07658 D40 1.63818 0.00060 0.00000 0.01471 0.01473 1.65291 D41 -2.91380 0.00002 0.00000 -0.00775 -0.00777 -2.92157 D42 -0.30304 -0.00044 0.00000 0.00955 0.00957 -0.29347 Item Value Threshold Converged? Maximum Force 0.017324 0.000450 NO RMS Force 0.004992 0.000300 NO Maximum Displacement 0.088868 0.001800 NO RMS Displacement 0.032955 0.001200 NO Predicted change in Energy=-3.174990D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699344 -1.019840 1.104685 2 6 0 0.370859 -0.182091 1.423192 3 6 0 0.379179 1.176934 1.105285 4 6 0 0.379179 1.176934 -1.105285 5 6 0 0.370859 -0.182091 -1.423192 6 6 0 -0.699344 -1.019840 -1.104685 7 1 0 -0.636047 -2.082664 1.317566 8 1 0 1.334037 -0.654913 1.614287 9 1 0 1.334037 -0.654913 -1.614287 10 1 0 -1.708119 -0.617081 -1.110557 11 1 0 -0.636047 -2.082664 -1.317566 12 1 0 -1.708119 -0.617081 1.110557 13 1 0 1.258873 1.776754 1.318066 14 1 0 -0.556320 1.728893 1.110981 15 1 0 -0.556320 1.728893 -1.110981 16 1 0 1.258873 1.776754 -1.318066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395924 0.000000 3 C 2.447249 1.395737 0.000000 4 C 3.297423 2.870577 2.210571 0.000000 5 C 2.870073 2.846383 2.870577 1.395737 0.000000 6 C 2.209370 2.870073 3.297423 2.447249 1.395924 7 H 1.085781 2.153415 3.420633 4.186392 3.483933 8 H 2.127793 1.089858 2.127557 3.415185 3.221420 9 H 3.414764 3.221420 3.415185 2.127557 1.089858 10 H 2.467213 3.306244 3.533449 2.752332 2.146882 11 H 2.645922 3.483933 4.186392 3.420633 2.153415 12 H 1.086221 2.146882 2.752332 3.533449 3.306244 13 H 3.420684 2.153298 1.085781 2.646937 3.484270 14 H 2.752458 2.146857 1.086209 2.468128 3.306592 15 H 3.533435 3.306592 2.468128 1.086209 2.146857 16 H 4.186319 3.484270 2.646937 1.085781 2.153298 6 7 8 9 10 6 C 0.000000 7 H 2.645922 0.000000 8 H 3.414764 2.451071 0.000000 9 H 2.127793 3.809917 3.228573 0.000000 10 H 1.086221 3.032005 4.084228 3.083810 0.000000 11 H 1.085781 2.635132 3.809917 2.451071 1.827601 12 H 2.467213 1.827601 3.083810 4.084228 2.221115 13 H 4.186319 4.299515 2.450795 3.810163 4.520144 14 H 3.533435 3.817984 3.083714 4.084491 3.430083 15 H 2.752458 4.520196 4.084491 3.083714 2.613472 16 H 3.420684 5.043053 3.810163 2.450795 3.817924 11 12 13 14 15 11 H 0.000000 12 H 3.032005 0.000000 13 H 5.043053 3.817924 0.000000 14 H 4.520196 2.613472 1.827594 0.000000 15 H 3.817984 3.430083 3.032736 2.221963 0.000000 16 H 4.299515 4.520144 2.636132 3.032736 1.827594 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178162 -1.223640 1.104685 2 6 0 0.413303 0.000013 1.423192 3 6 0 -0.178162 1.223609 1.105285 4 6 0 -0.178162 1.223609 -1.105285 5 6 0 0.413303 0.000013 -1.423192 6 6 0 -0.178162 -1.223640 -1.104685 7 1 0 0.347052 -2.149790 1.317566 8 1 0 1.486276 0.000065 1.614287 9 1 0 1.486276 0.000065 -1.614287 10 1 0 -1.261188 -1.306679 -1.110557 11 1 0 0.347052 -2.149790 -1.317566 12 1 0 -1.261188 -1.306679 1.110557 13 1 0 0.347150 2.149725 1.318066 14 1 0 -1.261166 1.306792 1.110981 15 1 0 -1.261166 1.306792 -1.110981 16 1 0 0.347150 2.149725 -1.318066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4195608 3.5737449 2.2782379 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9867948161 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.79D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\Work\boat-TS-succesful2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974073 0.000000 0.000000 -0.226233 Ang= -26.15 deg. Initial guess 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.492775306 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000151632 -0.000299412 0.001289656 2 6 0.000057833 -0.000005015 0.000194749 3 6 0.000148290 0.000300187 0.001421209 4 6 0.000148290 0.000300187 -0.001421209 5 6 0.000057833 -0.000005015 -0.000194749 6 6 -0.000151632 -0.000299412 -0.001289656 7 1 -0.000027508 -0.000398003 0.000163888 8 1 0.000425509 -0.000221111 0.000227239 9 1 0.000425509 -0.000221111 -0.000227239 10 1 -0.000399385 0.000125909 0.000083517 11 1 -0.000027508 -0.000398003 -0.000163888 12 1 -0.000399385 0.000125909 -0.000083517 13 1 0.000300451 0.000263589 0.000155916 14 1 -0.000353558 0.000233857 -0.000123774 15 1 -0.000353558 0.000233857 0.000123774 16 1 0.000300451 0.000263589 -0.000155916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421209 RMS 0.000455435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001656254 RMS 0.000342773 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03626 0.00258 0.00807 0.01031 0.01363 Eigenvalues --- 0.01523 0.02749 0.02770 0.03317 0.03454 Eigenvalues --- 0.04162 0.04305 0.04588 0.05259 0.05666 Eigenvalues --- 0.05710 0.05785 0.05866 0.06099 0.06561 Eigenvalues --- 0.07389 0.07616 0.08652 0.11403 0.11567 Eigenvalues --- 0.12696 0.14022 0.19797 0.37827 0.38031 Eigenvalues --- 0.38336 0.38466 0.38777 0.38808 0.38889 Eigenvalues --- 0.38892 0.38980 0.39088 0.42682 0.47111 Eigenvalues --- 0.48090 0.56096 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D21 D6 1 0.56900 -0.56229 0.12413 -0.12413 -0.12363 D41 D33 D18 D5 D38 1 0.12363 0.12257 -0.12257 -0.12070 0.12070 RFO step: Lambda0=1.661978909D-07 Lambda=-2.24637793D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01016314 RMS(Int)= 0.00006693 Iteration 2 RMS(Cart)= 0.00006088 RMS(Int)= 0.00004481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004481 ClnCor: largest displacement from symmetrization is 1.53D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63791 0.00084 0.00000 -0.00109 -0.00109 2.63683 R2 4.17510 0.00159 0.00000 0.06784 0.06784 4.24295 R3 2.05183 0.00042 0.00000 0.00078 0.00078 2.05261 R4 2.05266 0.00042 0.00000 0.00072 0.00072 2.05338 R5 2.63756 0.00082 0.00000 -0.00056 -0.00056 2.63700 R6 2.05953 0.00051 0.00000 0.00149 0.00149 2.06102 R7 4.17737 0.00166 0.00000 0.06452 0.06452 4.24189 R8 2.05183 0.00042 0.00000 0.00078 0.00078 2.05261 R9 2.05264 0.00042 0.00000 0.00076 0.00076 2.05340 R10 2.63756 0.00082 0.00000 -0.00056 -0.00056 2.63700 R11 2.05264 0.00042 0.00000 0.00076 0.00076 2.05340 R12 2.05183 0.00042 0.00000 0.00078 0.00078 2.05261 R13 2.63791 0.00084 0.00000 -0.00109 -0.00109 2.63683 R14 2.05953 0.00051 0.00000 0.00149 0.00149 2.06102 R15 2.05266 0.00042 0.00000 0.00072 0.00072 2.05338 R16 2.05183 0.00042 0.00000 0.00078 0.00078 2.05261 A1 1.80099 0.00005 0.00000 -0.00825 -0.00821 1.79278 A2 2.09211 -0.00002 0.00000 0.00354 0.00346 2.09557 A3 2.08087 0.00003 0.00000 0.00430 0.00416 2.08503 A4 1.76814 0.00011 0.00000 -0.00300 -0.00300 1.76514 A5 1.57620 -0.00016 0.00000 -0.01197 -0.01196 1.56424 A6 1.99987 -0.00001 0.00000 0.00359 0.00350 2.00337 A7 2.13762 0.00007 0.00000 0.00637 0.00630 2.14392 A8 2.04563 -0.00004 0.00000 0.00020 0.00012 2.04575 A9 2.04552 -0.00002 0.00000 0.00037 0.00028 2.04581 A10 1.80058 0.00004 0.00000 -0.00764 -0.00761 1.79297 A11 2.09220 -0.00001 0.00000 0.00338 0.00331 2.09550 A12 2.08112 0.00003 0.00000 0.00390 0.00377 2.08489 A13 1.76804 0.00011 0.00000 -0.00273 -0.00272 1.76532 A14 1.57604 -0.00018 0.00000 -0.01168 -0.01168 1.56436 A15 1.99988 -0.00001 0.00000 0.00355 0.00347 2.00335 A16 1.80058 0.00004 0.00000 -0.00764 -0.00761 1.79297 A17 1.57604 -0.00018 0.00000 -0.01168 -0.01168 1.56436 A18 1.76804 0.00011 0.00000 -0.00273 -0.00272 1.76532 A19 2.08112 0.00003 0.00000 0.00390 0.00377 2.08489 A20 2.09220 -0.00001 0.00000 0.00338 0.00331 2.09550 A21 1.99988 -0.00001 0.00000 0.00355 0.00347 2.00335 A22 2.13762 0.00007 0.00000 0.00637 0.00630 2.14392 A23 2.04552 -0.00002 0.00000 0.00037 0.00028 2.04581 A24 2.04563 -0.00004 0.00000 0.00020 0.00012 2.04575 A25 1.80099 0.00005 0.00000 -0.00825 -0.00821 1.79278 A26 1.57620 -0.00016 0.00000 -0.01197 -0.01196 1.56424 A27 1.76814 0.00011 0.00000 -0.00300 -0.00300 1.76514 A28 2.08087 0.00003 0.00000 0.00430 0.00416 2.08503 A29 2.09211 -0.00002 0.00000 0.00354 0.00346 2.09557 A30 1.99987 -0.00001 0.00000 0.00359 0.00350 2.00337 D1 1.13021 -0.00013 0.00000 0.01317 0.01318 1.14338 D2 -1.65291 -0.00015 0.00000 -0.00885 -0.00886 -1.66177 D3 3.07658 0.00004 0.00000 0.00527 0.00525 3.08184 D4 0.29347 0.00001 0.00000 -0.01676 -0.01678 0.27669 D5 -0.57850 0.00002 0.00000 0.03098 0.03101 -0.54749 D6 2.92157 0.00000 0.00000 0.00895 0.00898 2.93055 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09757 0.00001 0.00000 0.00001 -0.00003 -2.09760 D9 2.17547 0.00005 0.00000 -0.00070 -0.00072 2.17475 D10 -2.17547 -0.00005 0.00000 0.00070 0.00072 -2.17475 D11 2.01015 -0.00004 0.00000 0.00071 0.00069 2.01083 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09757 -0.00001 0.00000 -0.00001 0.00003 2.09760 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01015 0.00004 0.00000 -0.00071 -0.00069 -2.01083 D16 -1.13000 0.00014 0.00000 -0.01347 -0.01347 -1.14348 D17 -3.07601 -0.00003 0.00000 -0.00626 -0.00625 -3.08226 D18 0.57834 -0.00004 0.00000 -0.03070 -0.03073 0.54761 D19 1.65313 0.00016 0.00000 0.00852 0.00853 1.66166 D20 -0.29287 -0.00001 0.00000 0.01573 0.01575 -0.27712 D21 -2.92171 -0.00002 0.00000 -0.00871 -0.00873 -2.93043 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09772 -0.00001 0.00000 -0.00025 -0.00021 2.09751 D24 -2.17536 -0.00005 0.00000 0.00052 0.00054 -2.17482 D25 2.17536 0.00005 0.00000 -0.00052 -0.00054 2.17482 D26 -2.01011 0.00004 0.00000 -0.00076 -0.00075 -2.01085 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09772 0.00001 0.00000 0.00025 0.00021 -2.09751 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01011 -0.00004 0.00000 0.00076 0.00075 2.01085 D31 1.13000 -0.00014 0.00000 0.01347 0.01347 1.14348 D32 -1.65313 -0.00016 0.00000 -0.00852 -0.00853 -1.66166 D33 -0.57834 0.00004 0.00000 0.03070 0.03073 -0.54761 D34 2.92171 0.00002 0.00000 0.00871 0.00873 2.93043 D35 3.07601 0.00003 0.00000 0.00626 0.00625 3.08226 D36 0.29287 0.00001 0.00000 -0.01573 -0.01575 0.27712 D37 -1.13021 0.00013 0.00000 -0.01317 -0.01318 -1.14338 D38 0.57850 -0.00002 0.00000 -0.03098 -0.03101 0.54749 D39 -3.07658 -0.00004 0.00000 -0.00527 -0.00525 -3.08184 D40 1.65291 0.00015 0.00000 0.00885 0.00886 1.66177 D41 -2.92157 0.00000 0.00000 -0.00895 -0.00898 -2.93055 D42 -0.29347 -0.00001 0.00000 0.01676 0.01678 -0.27669 Item Value Threshold Converged? Maximum Force 0.001656 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.033922 0.001800 NO RMS Displacement 0.010182 0.001200 NO Predicted change in Energy=-1.140536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700469 -1.021155 1.122636 2 6 0 0.371516 -0.182425 1.429841 3 6 0 0.379627 1.178692 1.122355 4 6 0 0.379627 1.178692 -1.122355 5 6 0 0.371516 -0.182425 -1.429841 6 6 0 -0.700469 -1.021155 -1.122636 7 1 0 -0.636599 -2.084984 1.332405 8 1 0 1.334612 -0.655324 1.625597 9 1 0 1.334612 -0.655324 -1.625597 10 1 0 -1.709508 -0.618051 -1.115511 11 1 0 -0.636599 -2.084984 -1.332405 12 1 0 -1.709508 -0.618051 1.115511 13 1 0 1.260356 1.778737 1.332318 14 1 0 -0.556417 1.730502 1.115366 15 1 0 -0.556417 1.730502 -1.115366 16 1 0 1.260356 1.778737 -1.332318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395348 0.000000 3 C 2.450701 1.395440 0.000000 4 C 3.323541 2.892475 2.244711 0.000000 5 C 2.892708 2.859682 2.892475 1.395440 0.000000 6 C 2.245271 2.892708 3.323541 2.450701 1.395348 7 H 1.086193 2.155347 3.424678 4.208343 3.502289 8 H 2.127994 1.090646 2.128113 3.439020 3.238347 9 H 3.439211 3.238347 3.439020 2.128113 1.090646 10 H 2.487962 3.316511 3.549763 2.755506 2.149240 11 H 2.676385 3.502289 4.208343 3.424678 2.155347 12 H 1.086601 2.149240 2.755506 3.549763 3.316511 13 H 3.424646 2.155389 1.086196 2.676034 3.502244 14 H 2.755435 2.149242 1.086610 2.487583 3.316388 15 H 3.549792 3.316388 2.487583 1.086610 2.149242 16 H 4.208447 3.502244 2.676034 1.086196 2.155389 6 7 8 9 10 6 C 0.000000 7 H 2.676385 0.000000 8 H 3.439211 2.452665 0.000000 9 H 2.127994 3.831368 3.251195 0.000000 10 H 1.086601 3.048823 4.096551 3.086785 0.000000 11 H 1.086193 2.664810 3.831368 2.452665 1.830319 12 H 2.487962 1.830319 3.086785 4.096551 2.231023 13 H 4.208447 4.304275 2.452790 3.831374 4.533933 14 H 3.549792 3.822495 3.086826 4.096467 3.438333 15 H 2.755435 4.533867 4.096467 3.086826 2.616356 16 H 3.424646 5.062364 3.831374 2.452790 3.822524 11 12 13 14 15 11 H 0.000000 12 H 3.048823 0.000000 13 H 5.062364 3.822524 0.000000 14 H 4.533867 2.616356 1.830317 0.000000 15 H 3.822495 3.438333 3.048631 2.230732 0.000000 16 H 4.304275 4.533933 2.664636 3.048631 1.830317 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694218 -1.025378 1.122636 2 6 0 0.372749 -0.180274 1.429841 3 6 0 0.372749 1.180867 1.122355 4 6 0 0.372749 1.180867 -1.122355 5 6 0 0.372749 -0.180274 -1.429841 6 6 0 -0.694218 -1.025378 -1.122636 7 1 0 -0.624009 -2.088807 1.332405 8 1 0 1.338647 -0.647426 1.625597 9 1 0 1.338647 -0.647426 -1.625597 10 1 0 -1.705641 -0.628294 -1.115511 11 1 0 -0.624009 -2.088807 -1.332405 12 1 0 -1.705641 -0.628294 1.115511 13 1 0 1.249887 1.786150 1.332318 14 1 0 -0.566567 1.727089 1.115366 15 1 0 -0.566567 1.727089 -1.115366 16 1 0 1.249887 1.786150 -1.332318 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4082003 3.5083977 2.2492584 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1336494115 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.81D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\Work\boat-TS-succesful2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974745 0.000000 0.000000 0.223321 Ang= 25.81 deg. Initial guess 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.492885497 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000070183 0.000004032 0.000314190 2 6 0.000152375 -0.000119128 0.000240720 3 6 -0.000059894 0.000066376 0.000177581 4 6 -0.000059894 0.000066376 -0.000177581 5 6 0.000152375 -0.000119128 -0.000240720 6 6 -0.000070183 0.000004032 -0.000314190 7 1 -0.000002062 0.000060246 0.000031867 8 1 -0.000037673 0.000042011 -0.000046884 9 1 -0.000037673 0.000042011 0.000046884 10 1 0.000040284 -0.000003426 0.000037518 11 1 -0.000002062 0.000060246 -0.000031867 12 1 0.000040284 -0.000003426 -0.000037518 13 1 -0.000053129 -0.000031496 0.000028470 14 1 0.000030283 -0.000018613 0.000019826 15 1 0.000030283 -0.000018613 -0.000019826 16 1 -0.000053129 -0.000031496 -0.000028470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314190 RMS 0.000103661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399576 RMS 0.000068586 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03631 0.00258 0.00807 0.00898 0.01363 Eigenvalues --- 0.01531 0.02748 0.02769 0.03315 0.03454 Eigenvalues --- 0.04161 0.04304 0.04587 0.05258 0.05665 Eigenvalues --- 0.05686 0.05784 0.05865 0.06095 0.06559 Eigenvalues --- 0.07328 0.07614 0.08538 0.11396 0.11563 Eigenvalues --- 0.12686 0.14015 0.19678 0.37827 0.38034 Eigenvalues --- 0.38336 0.38466 0.38777 0.38808 0.38889 Eigenvalues --- 0.38897 0.38980 0.39086 0.42679 0.47105 Eigenvalues --- 0.48087 0.56100 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D6 D5 1 -0.56881 0.56205 0.12527 -0.12527 -0.12423 D38 D34 D21 D33 D18 1 0.12423 0.12382 -0.12382 0.12065 -0.12065 RFO step: Lambda0=1.640368589D-07 Lambda=-1.05139453D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00244239 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 ClnCor: largest displacement from symmetrization is 3.62D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63683 0.00001 0.00000 -0.00017 -0.00017 2.63666 R2 4.24295 0.00040 0.00000 0.01428 0.01428 4.25723 R3 2.05261 -0.00005 0.00000 -0.00022 -0.00022 2.05239 R4 2.05338 -0.00004 0.00000 -0.00019 -0.00019 2.05319 R5 2.63700 0.00004 0.00000 -0.00055 -0.00055 2.63645 R6 2.06102 -0.00006 0.00000 -0.00020 -0.00020 2.06082 R7 4.24189 0.00033 0.00000 0.01716 0.01716 4.25905 R8 2.05261 -0.00005 0.00000 -0.00022 -0.00022 2.05239 R9 2.05340 -0.00004 0.00000 -0.00020 -0.00020 2.05320 R10 2.63700 0.00004 0.00000 -0.00055 -0.00055 2.63645 R11 2.05340 -0.00004 0.00000 -0.00020 -0.00020 2.05320 R12 2.05261 -0.00005 0.00000 -0.00022 -0.00022 2.05239 R13 2.63683 0.00001 0.00000 -0.00017 -0.00017 2.63666 R14 2.06102 -0.00006 0.00000 -0.00020 -0.00020 2.06082 R15 2.05338 -0.00004 0.00000 -0.00019 -0.00019 2.05319 R16 2.05261 -0.00005 0.00000 -0.00022 -0.00022 2.05239 A1 1.79278 0.00005 0.00000 -0.00140 -0.00140 1.79138 A2 2.09557 -0.00002 0.00000 0.00076 0.00076 2.09633 A3 2.08503 0.00000 0.00000 0.00040 0.00040 2.08543 A4 1.76514 0.00002 0.00000 -0.00039 -0.00039 1.76475 A5 1.56424 -0.00005 0.00000 -0.00255 -0.00255 1.56169 A6 2.00337 0.00001 0.00000 0.00085 0.00085 2.00422 A7 2.14392 -0.00017 0.00000 0.00025 0.00025 2.14417 A8 2.04575 0.00009 0.00000 0.00056 0.00056 2.04631 A9 2.04581 0.00006 0.00000 0.00027 0.00027 2.04608 A10 1.79297 0.00006 0.00000 -0.00193 -0.00193 1.79104 A11 2.09550 -0.00002 0.00000 0.00080 0.00080 2.09630 A12 2.08489 0.00000 0.00000 0.00082 0.00082 2.08571 A13 1.76532 0.00001 0.00000 -0.00084 -0.00084 1.76448 A14 1.56436 -0.00002 0.00000 -0.00253 -0.00253 1.56183 A15 2.00335 0.00000 0.00000 0.00086 0.00085 2.00420 A16 1.79297 0.00006 0.00000 -0.00193 -0.00193 1.79104 A17 1.56436 -0.00002 0.00000 -0.00253 -0.00253 1.56183 A18 1.76532 0.00001 0.00000 -0.00084 -0.00084 1.76448 A19 2.08489 0.00000 0.00000 0.00082 0.00082 2.08571 A20 2.09550 -0.00002 0.00000 0.00080 0.00080 2.09630 A21 2.00335 0.00000 0.00000 0.00086 0.00085 2.00420 A22 2.14392 -0.00017 0.00000 0.00025 0.00025 2.14417 A23 2.04581 0.00006 0.00000 0.00027 0.00027 2.04608 A24 2.04575 0.00009 0.00000 0.00056 0.00056 2.04631 A25 1.79278 0.00005 0.00000 -0.00140 -0.00140 1.79138 A26 1.56424 -0.00005 0.00000 -0.00255 -0.00255 1.56169 A27 1.76514 0.00002 0.00000 -0.00039 -0.00039 1.76475 A28 2.08503 0.00000 0.00000 0.00040 0.00040 2.08543 A29 2.09557 -0.00002 0.00000 0.00076 0.00076 2.09633 A30 2.00337 0.00001 0.00000 0.00085 0.00085 2.00422 D1 1.14338 -0.00003 0.00000 0.00352 0.00352 1.14690 D2 -1.66177 0.00000 0.00000 -0.00024 -0.00024 -1.66200 D3 3.08184 0.00002 0.00000 0.00239 0.00239 3.08423 D4 0.27669 0.00004 0.00000 -0.00136 -0.00137 0.27532 D5 -0.54749 0.00000 0.00000 0.00725 0.00725 -0.54023 D6 2.93055 0.00003 0.00000 0.00349 0.00350 2.93404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09760 0.00001 0.00000 0.00041 0.00041 -2.09719 D9 2.17475 0.00001 0.00000 0.00012 0.00012 2.17487 D10 -2.17475 -0.00001 0.00000 -0.00012 -0.00012 -2.17487 D11 2.01083 0.00000 0.00000 0.00029 0.00029 2.01112 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09760 -0.00001 0.00000 -0.00041 -0.00041 2.09719 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01083 0.00000 0.00000 -0.00029 -0.00029 -2.01112 D16 -1.14348 0.00002 0.00000 -0.00326 -0.00326 -1.14674 D17 -3.08226 -0.00002 0.00000 -0.00122 -0.00122 -3.08348 D18 0.54761 0.00004 0.00000 -0.00716 -0.00717 0.54045 D19 1.66166 0.00000 0.00000 0.00055 0.00055 1.66221 D20 -0.27712 -0.00004 0.00000 0.00259 0.00259 -0.27453 D21 -2.93043 0.00002 0.00000 -0.00336 -0.00336 -2.93379 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09751 0.00000 0.00000 -0.00004 -0.00004 2.09747 D24 -2.17482 0.00000 0.00000 0.00022 0.00022 -2.17460 D25 2.17482 0.00000 0.00000 -0.00022 -0.00022 2.17460 D26 -2.01085 0.00000 0.00000 -0.00026 -0.00026 -2.01111 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09751 0.00000 0.00000 0.00004 0.00004 -2.09747 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01085 0.00000 0.00000 0.00026 0.00026 2.01111 D31 1.14348 -0.00002 0.00000 0.00326 0.00326 1.14674 D32 -1.66166 0.00000 0.00000 -0.00055 -0.00055 -1.66221 D33 -0.54761 -0.00004 0.00000 0.00716 0.00717 -0.54045 D34 2.93043 -0.00002 0.00000 0.00336 0.00336 2.93379 D35 3.08226 0.00002 0.00000 0.00122 0.00122 3.08348 D36 0.27712 0.00004 0.00000 -0.00259 -0.00259 0.27453 D37 -1.14338 0.00003 0.00000 -0.00352 -0.00352 -1.14690 D38 0.54749 0.00000 0.00000 -0.00725 -0.00725 0.54023 D39 -3.08184 -0.00002 0.00000 -0.00239 -0.00239 -3.08423 D40 1.66177 0.00000 0.00000 0.00024 0.00024 1.66200 D41 -2.93055 -0.00003 0.00000 -0.00349 -0.00350 -2.93404 D42 -0.27669 -0.00004 0.00000 0.00136 0.00137 -0.27532 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.008582 0.001800 NO RMS Displacement 0.002442 0.001200 NO Predicted change in Energy=-5.174889D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700500 -1.021119 1.126414 2 6 0 0.372238 -0.182798 1.431696 3 6 0 0.379413 1.178628 1.126897 4 6 0 0.379413 1.178628 -1.126897 5 6 0 0.372238 -0.182798 -1.431696 6 6 0 -0.700500 -1.021119 -1.126414 7 1 0 -0.637373 -2.084959 1.335743 8 1 0 1.335380 -0.655505 1.627098 9 1 0 1.335380 -0.655505 -1.627098 10 1 0 -1.709029 -0.617063 -1.116525 11 1 0 -0.637373 -2.084959 -1.335743 12 1 0 -1.709029 -0.617063 1.116525 13 1 0 1.259911 1.779118 1.335943 14 1 0 -0.556924 1.729692 1.117158 15 1 0 -0.556924 1.729692 -1.117158 16 1 0 1.259911 1.779118 -1.335943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395258 0.000000 3 C 2.450530 1.395147 0.000000 4 C 3.329040 2.898263 2.253793 0.000000 5 C 2.897839 2.863391 2.898263 1.395147 0.000000 6 C 2.252828 2.897839 3.329040 2.450530 1.395258 7 H 1.086076 2.155630 3.424686 4.213009 3.506600 8 H 2.128184 1.090540 2.127938 3.444184 3.241498 9 H 3.443880 3.241498 3.444184 2.127938 1.090540 10 H 2.492221 3.318687 3.552328 2.754306 2.149323 11 H 2.682901 3.506600 4.213009 3.424686 2.155630 12 H 1.086503 2.149323 2.754306 3.552328 3.318687 13 H 3.424681 2.155515 1.086078 2.683551 3.506694 14 H 2.754570 2.149394 1.086505 2.493227 3.319279 15 H 3.552631 3.319279 2.493227 1.086505 2.149394 16 H 4.212806 3.506694 2.683551 1.086078 2.155515 6 7 8 9 10 6 C 0.000000 7 H 2.682901 0.000000 8 H 3.443880 2.453565 0.000000 9 H 2.128184 3.835820 3.254195 0.000000 10 H 1.086503 3.052340 4.098459 3.087165 0.000000 11 H 1.086076 2.671485 3.835820 2.453565 1.830634 12 H 2.492221 1.830634 3.087165 4.098459 2.233049 13 H 4.212806 4.304739 2.453132 3.835713 4.535514 14 H 3.552631 3.821755 3.087073 4.098893 3.438596 15 H 2.754570 4.535941 4.098893 3.087073 2.614308 16 H 3.424681 5.066427 3.835713 2.453132 3.821575 11 12 13 14 15 11 H 0.000000 12 H 3.052340 0.000000 13 H 5.066427 3.821575 0.000000 14 H 4.535941 2.614308 1.830628 0.000000 15 H 3.821755 3.438596 3.053038 2.234317 0.000000 16 H 4.304739 4.535514 2.671886 3.053038 1.830628 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373256 -1.180659 1.126414 2 6 0 0.373256 0.180792 1.431696 3 6 0 -0.695045 1.024751 1.126897 4 6 0 -0.695045 1.024751 -1.126897 5 6 0 0.373256 0.180792 -1.431696 6 6 0 0.373256 -1.180659 -1.126414 7 1 0 1.250367 -1.785984 1.335743 8 1 0 1.338779 0.648616 1.627098 9 1 0 1.338779 0.648616 -1.627098 10 1 0 -0.566121 -1.726517 -1.116525 11 1 0 1.250367 -1.785984 -1.335743 12 1 0 -0.566121 -1.726517 1.116525 13 1 0 -0.626022 2.088283 1.335943 14 1 0 -1.705803 0.626296 1.117158 15 1 0 -1.705803 0.626296 -1.117158 16 1 0 -0.626022 2.088283 -1.335943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4080372 3.4924579 2.2430738 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9589285050 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.82D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\Work\boat-TS-succesful2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.900117 0.000000 0.000000 -0.435647 Ang= -51.65 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RB3LYP) = -234.492891016 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000013228 0.000005329 -0.000064973 2 6 0.000036028 0.000047653 0.000024302 3 6 0.000005362 -0.000007347 0.000092091 4 6 0.000005362 -0.000007347 -0.000092091 5 6 0.000036028 0.000047653 -0.000024302 6 6 -0.000013228 0.000005329 0.000064973 7 1 0.000000239 0.000009945 0.000003278 8 1 -0.000026471 -0.000023465 0.000004151 9 1 -0.000026471 -0.000023465 -0.000004151 10 1 -0.000000920 -0.000009624 -0.000053862 11 1 0.000000239 0.000009945 -0.000003278 12 1 -0.000000920 -0.000009624 0.000053862 13 1 -0.000007473 -0.000007325 0.000005891 14 1 0.000006462 -0.000015167 -0.000032057 15 1 0.000006462 -0.000015167 0.000032057 16 1 -0.000007473 -0.000007325 -0.000005891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092091 RMS 0.000030933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074751 RMS 0.000015681 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03697 0.00258 0.00807 0.00871 0.01363 Eigenvalues --- 0.01532 0.02769 0.02770 0.03314 0.03453 Eigenvalues --- 0.04161 0.04304 0.04587 0.05258 0.05665 Eigenvalues --- 0.05684 0.05783 0.05865 0.06097 0.06558 Eigenvalues --- 0.07321 0.07614 0.08511 0.11395 0.11562 Eigenvalues --- 0.12680 0.14013 0.19670 0.37827 0.38027 Eigenvalues --- 0.38336 0.38466 0.38777 0.38808 0.38880 Eigenvalues --- 0.38889 0.38980 0.39085 0.42678 0.47103 Eigenvalues --- 0.48087 0.56095 Eigenvectors required to have negative eigenvalues: R7 R2 D18 D33 D21 1 0.59167 -0.53583 -0.13615 0.13615 -0.13102 D34 D41 D6 D5 D38 1 0.13102 0.12032 -0.12032 -0.11070 0.11070 RFO step: Lambda0=1.967754690D-07 Lambda=-2.86119649D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042278 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.53D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63666 0.00001 0.00000 -0.00023 -0.00023 2.63642 R2 4.25723 0.00001 0.00000 0.00306 0.00306 4.26029 R3 2.05239 -0.00001 0.00000 -0.00002 -0.00002 2.05236 R4 2.05319 -0.00001 0.00000 -0.00002 -0.00002 2.05317 R5 2.63645 -0.00003 0.00000 0.00015 0.00015 2.63660 R6 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R7 4.25905 0.00007 0.00000 -0.00022 -0.00022 4.25883 R8 2.05239 -0.00001 0.00000 -0.00003 -0.00003 2.05236 R9 2.05320 -0.00001 0.00000 -0.00003 -0.00003 2.05317 R10 2.63645 -0.00003 0.00000 0.00015 0.00015 2.63660 R11 2.05320 -0.00001 0.00000 -0.00003 -0.00003 2.05317 R12 2.05239 -0.00001 0.00000 -0.00003 -0.00003 2.05236 R13 2.63666 0.00001 0.00000 -0.00023 -0.00023 2.63642 R14 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R15 2.05319 -0.00001 0.00000 -0.00002 -0.00002 2.05317 R16 2.05239 -0.00001 0.00000 -0.00002 -0.00002 2.05236 A1 1.79138 0.00001 0.00000 -0.00041 -0.00041 1.79097 A2 2.09633 -0.00001 0.00000 -0.00001 -0.00001 2.09632 A3 2.08543 0.00000 0.00000 0.00030 0.00030 2.08573 A4 1.76475 0.00000 0.00000 -0.00025 -0.00025 1.76450 A5 1.56169 0.00003 0.00000 -0.00001 0.00000 1.56169 A6 2.00422 0.00000 0.00000 0.00004 0.00004 2.00426 A7 2.14417 -0.00001 0.00000 0.00004 0.00004 2.14420 A8 2.04631 -0.00002 0.00000 -0.00018 -0.00018 2.04613 A9 2.04608 0.00003 0.00000 0.00027 0.00027 2.04635 A10 1.79104 0.00000 0.00000 0.00019 0.00019 1.79124 A11 2.09630 0.00000 0.00000 0.00005 0.00005 2.09636 A12 2.08571 0.00000 0.00000 -0.00022 -0.00022 2.08549 A13 1.76448 0.00001 0.00000 0.00026 0.00026 1.76474 A14 1.56183 -0.00002 0.00000 -0.00028 -0.00028 1.56155 A15 2.00420 0.00001 0.00000 0.00007 0.00007 2.00427 A16 1.79104 0.00000 0.00000 0.00019 0.00019 1.79124 A17 1.56183 -0.00002 0.00000 -0.00028 -0.00028 1.56155 A18 1.76448 0.00001 0.00000 0.00026 0.00026 1.76474 A19 2.08571 0.00000 0.00000 -0.00022 -0.00022 2.08549 A20 2.09630 0.00000 0.00000 0.00005 0.00005 2.09636 A21 2.00420 0.00001 0.00000 0.00007 0.00007 2.00427 A22 2.14417 -0.00001 0.00000 0.00004 0.00004 2.14420 A23 2.04608 0.00003 0.00000 0.00027 0.00027 2.04635 A24 2.04631 -0.00002 0.00000 -0.00018 -0.00018 2.04613 A25 1.79138 0.00001 0.00000 -0.00041 -0.00041 1.79097 A26 1.56169 0.00003 0.00000 -0.00001 0.00000 1.56169 A27 1.76475 0.00000 0.00000 -0.00025 -0.00025 1.76450 A28 2.08543 0.00000 0.00000 0.00030 0.00030 2.08573 A29 2.09633 -0.00001 0.00000 -0.00001 -0.00001 2.09632 A30 2.00422 0.00000 0.00000 0.00004 0.00004 2.00426 D1 1.14690 0.00000 0.00000 0.00006 0.00006 1.14696 D2 -1.66200 0.00000 0.00000 -0.00043 -0.00043 -1.66243 D3 3.08423 0.00000 0.00000 -0.00055 -0.00055 3.08368 D4 0.27532 0.00000 0.00000 -0.00103 -0.00103 0.27429 D5 -0.54023 -0.00004 0.00000 0.00022 0.00022 -0.54001 D6 2.93404 -0.00004 0.00000 -0.00027 -0.00027 2.93378 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09719 0.00000 0.00000 -0.00026 -0.00026 -2.09745 D9 2.17487 -0.00001 0.00000 -0.00027 -0.00027 2.17460 D10 -2.17487 0.00001 0.00000 0.00027 0.00027 -2.17460 D11 2.01112 0.00000 0.00000 0.00002 0.00002 2.01114 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09719 0.00000 0.00000 0.00026 0.00026 2.09745 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01112 0.00000 0.00000 -0.00002 -0.00002 -2.01114 D16 -1.14674 0.00001 0.00000 -0.00036 -0.00036 -1.14709 D17 -3.08348 0.00000 0.00000 -0.00085 -0.00085 -3.08433 D18 0.54045 -0.00002 0.00000 -0.00064 -0.00064 0.53980 D19 1.66221 0.00000 0.00000 0.00005 0.00005 1.66226 D20 -0.27453 -0.00001 0.00000 -0.00044 -0.00044 -0.27497 D21 -2.93379 -0.00002 0.00000 -0.00023 -0.00023 -2.93402 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09747 -0.00001 0.00000 -0.00028 -0.00028 2.09720 D24 -2.17460 0.00000 0.00000 -0.00024 -0.00024 -2.17484 D25 2.17460 0.00000 0.00000 0.00024 0.00024 2.17484 D26 -2.01111 0.00000 0.00000 -0.00003 -0.00003 -2.01115 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09747 0.00001 0.00000 0.00028 0.00028 -2.09720 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01111 0.00000 0.00000 0.00003 0.00003 2.01115 D31 1.14674 -0.00001 0.00000 0.00036 0.00036 1.14709 D32 -1.66221 0.00000 0.00000 -0.00005 -0.00005 -1.66226 D33 -0.54045 0.00002 0.00000 0.00064 0.00064 -0.53980 D34 2.93379 0.00002 0.00000 0.00023 0.00023 2.93402 D35 3.08348 0.00000 0.00000 0.00085 0.00085 3.08433 D36 0.27453 0.00001 0.00000 0.00044 0.00044 0.27497 D37 -1.14690 0.00000 0.00000 -0.00006 -0.00006 -1.14696 D38 0.54023 0.00004 0.00000 -0.00022 -0.00022 0.54001 D39 -3.08423 0.00000 0.00000 0.00055 0.00055 -3.08368 D40 1.66200 0.00000 0.00000 0.00043 0.00043 1.66243 D41 -2.93404 0.00004 0.00000 0.00027 0.00027 -2.93378 D42 -0.27532 0.00000 0.00000 0.00103 0.00103 -0.27429 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001532 0.001800 YES RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-4.467151D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3953 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2528 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0861 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0865 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3951 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0905 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2538 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.0861 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0865 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3951 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0865 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0861 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3953 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0905 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0865 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0861 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.6385 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1109 -DE/DX = 0.0 ! ! A3 A(2,1,12) 119.4865 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.1126 -DE/DX = 0.0 ! ! A5 A(6,1,12) 89.4785 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.8333 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.8516 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.2448 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.2316 -DE/DX = 0.0 ! ! A10 A(2,3,4) 102.6192 -DE/DX = 0.0 ! ! A11 A(2,3,13) 120.1094 -DE/DX = 0.0 ! ! A12 A(2,3,14) 119.5022 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0974 -DE/DX = 0.0 ! ! A14 A(4,3,14) 89.4865 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.8324 -DE/DX = 0.0 ! ! A16 A(3,4,5) 102.6192 -DE/DX = 0.0 ! ! A17 A(3,4,15) 89.4865 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0974 -DE/DX = 0.0 ! ! A19 A(5,4,15) 119.5022 -DE/DX = 0.0 ! ! A20 A(5,4,16) 120.1094 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.8324 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.8516 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.2316 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.2448 -DE/DX = 0.0 ! ! A25 A(1,6,5) 102.6385 -DE/DX = 0.0 ! ! A26 A(1,6,10) 89.4785 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.1126 -DE/DX = 0.0 ! ! A28 A(5,6,10) 119.4865 -DE/DX = 0.0 ! ! A29 A(5,6,11) 120.1109 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.8333 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 65.7127 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -95.2258 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.7133 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 15.7748 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -30.9532 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 168.1083 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1603 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.6109 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.6109 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.2288 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1603 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.2288 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -65.7031 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6704 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 30.9653 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 95.2377 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -15.7296 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -168.0939 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1762 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.5955 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.5955 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.2283 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1762 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.2283 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 65.7031 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -95.2377 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -30.9653 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 168.0939 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6704 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 15.7296 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -65.7127 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 30.9532 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.7133 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 95.2258 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -168.1083 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -15.7748 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700500 -1.021119 1.126414 2 6 0 0.372238 -0.182798 1.431696 3 6 0 0.379413 1.178628 1.126897 4 6 0 0.379413 1.178628 -1.126897 5 6 0 0.372238 -0.182798 -1.431696 6 6 0 -0.700500 -1.021119 -1.126414 7 1 0 -0.637373 -2.084959 1.335743 8 1 0 1.335380 -0.655505 1.627098 9 1 0 1.335380 -0.655505 -1.627098 10 1 0 -1.709029 -0.617063 -1.116525 11 1 0 -0.637373 -2.084959 -1.335743 12 1 0 -1.709029 -0.617063 1.116525 13 1 0 1.259911 1.779118 1.335943 14 1 0 -0.556924 1.729692 1.117158 15 1 0 -0.556924 1.729692 -1.117158 16 1 0 1.259911 1.779118 -1.335943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395258 0.000000 3 C 2.450530 1.395147 0.000000 4 C 3.329040 2.898263 2.253793 0.000000 5 C 2.897839 2.863391 2.898263 1.395147 0.000000 6 C 2.252828 2.897839 3.329040 2.450530 1.395258 7 H 1.086076 2.155630 3.424686 4.213009 3.506600 8 H 2.128184 1.090540 2.127938 3.444184 3.241498 9 H 3.443880 3.241498 3.444184 2.127938 1.090540 10 H 2.492221 3.318687 3.552328 2.754306 2.149323 11 H 2.682901 3.506600 4.213009 3.424686 2.155630 12 H 1.086503 2.149323 2.754306 3.552328 3.318687 13 H 3.424681 2.155515 1.086078 2.683551 3.506694 14 H 2.754570 2.149394 1.086505 2.493227 3.319279 15 H 3.552631 3.319279 2.493227 1.086505 2.149394 16 H 4.212806 3.506694 2.683551 1.086078 2.155515 6 7 8 9 10 6 C 0.000000 7 H 2.682901 0.000000 8 H 3.443880 2.453565 0.000000 9 H 2.128184 3.835820 3.254195 0.000000 10 H 1.086503 3.052340 4.098459 3.087165 0.000000 11 H 1.086076 2.671485 3.835820 2.453565 1.830634 12 H 2.492221 1.830634 3.087165 4.098459 2.233049 13 H 4.212806 4.304739 2.453132 3.835713 4.535514 14 H 3.552631 3.821755 3.087073 4.098893 3.438596 15 H 2.754570 4.535941 4.098893 3.087073 2.614308 16 H 3.424681 5.066427 3.835713 2.453132 3.821575 11 12 13 14 15 11 H 0.000000 12 H 3.052340 0.000000 13 H 5.066427 3.821575 0.000000 14 H 4.535941 2.614308 1.830628 0.000000 15 H 3.821755 3.438596 3.053038 2.234317 0.000000 16 H 4.304739 4.535514 2.671886 3.053038 1.830628 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373256 -1.180659 1.126414 2 6 0 0.373256 0.180792 1.431696 3 6 0 -0.695045 1.024751 1.126897 4 6 0 -0.695045 1.024751 -1.126897 5 6 0 0.373256 0.180792 -1.431696 6 6 0 0.373256 -1.180659 -1.126414 7 1 0 1.250367 -1.785984 1.335743 8 1 0 1.338779 0.648616 1.627098 9 1 0 1.338779 0.648616 -1.627098 10 1 0 -0.566121 -1.726517 -1.116525 11 1 0 1.250367 -1.785984 -1.335743 12 1 0 -0.566121 -1.726517 1.116525 13 1 0 -0.626022 2.088283 1.335943 14 1 0 -1.705803 0.626296 1.117158 15 1 0 -1.705803 0.626296 -1.117158 16 1 0 -0.626022 2.088283 -1.335943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4080372 3.4924579 2.2430738 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18086 -10.18083 -10.18082 -10.18080 -10.17132 Alpha occ. eigenvalues -- -10.17123 -0.79731 -0.76184 -0.68544 -0.64331 Alpha occ. eigenvalues -- -0.56384 -0.52885 -0.47850 -0.45347 -0.43834 Alpha occ. eigenvalues -- -0.40444 -0.38169 -0.36643 -0.35816 -0.33962 Alpha occ. eigenvalues -- -0.33579 -0.22238 -0.21683 Alpha virt. eigenvalues -- 0.00119 0.00715 0.09641 0.11569 0.12806 Alpha virt. eigenvalues -- 0.13165 0.13933 0.17645 0.18751 0.18868 Alpha virt. eigenvalues -- 0.19430 0.23116 0.23354 0.27286 0.33300 Alpha virt. eigenvalues -- 0.36058 0.40864 0.50323 0.52154 0.55825 Alpha virt. eigenvalues -- 0.57278 0.57903 0.60087 0.63297 0.63965 Alpha virt. eigenvalues -- 0.66448 0.67477 0.69160 0.72088 0.72536 Alpha virt. eigenvalues -- 0.81009 0.81018 0.85721 0.87393 0.87395 Alpha virt. eigenvalues -- 0.90601 0.92073 0.95492 0.95507 0.97069 Alpha virt. eigenvalues -- 0.97687 0.99715 1.00944 1.08848 1.11932 Alpha virt. eigenvalues -- 1.15937 1.25798 1.34762 1.45700 1.67442 Alpha virt. eigenvalues -- 1.77696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075089 0.537689 -0.049780 -0.019683 -0.022565 0.108043 2 C 0.537689 4.799867 0.537953 -0.022502 -0.045463 -0.022565 3 C -0.049780 0.537953 5.074940 0.107755 -0.022502 -0.019683 4 C -0.019683 -0.022502 0.107755 5.074940 0.537953 -0.049780 5 C -0.022565 -0.045463 -0.022502 0.537953 4.799867 0.537689 6 C 0.108043 -0.022565 -0.019683 -0.049780 0.537689 5.075089 7 H 0.364758 -0.026522 0.005108 0.000180 0.000286 -0.006727 8 H -0.051081 0.379464 -0.051089 0.000265 -0.000927 0.000262 9 H 0.000262 -0.000927 0.000265 -0.051089 0.379464 -0.051081 10 H -0.012029 -0.001241 0.000945 -0.008010 -0.041020 0.375178 11 H -0.006727 0.000286 0.000180 0.005108 -0.026522 0.364758 12 H 0.375178 -0.041020 -0.008010 0.000945 -0.001241 -0.012029 13 H 0.005109 -0.026526 0.364772 -0.006693 0.000285 0.000180 14 H -0.008014 -0.041012 0.375178 -0.011976 -0.001242 0.000942 15 H 0.000942 -0.001242 -0.011976 0.375178 -0.041012 -0.008014 16 H 0.000180 0.000285 -0.006693 0.364772 -0.026526 0.005109 7 8 9 10 11 12 1 C 0.364758 -0.051081 0.000262 -0.012029 -0.006727 0.375178 2 C -0.026522 0.379464 -0.000927 -0.001241 0.000286 -0.041020 3 C 0.005108 -0.051089 0.000265 0.000945 0.000180 -0.008010 4 C 0.000180 0.000265 -0.051089 -0.008010 0.005108 0.000945 5 C 0.000286 -0.000927 0.379464 -0.041020 -0.026522 -0.001241 6 C -0.006727 0.000262 -0.051081 0.375178 0.364758 -0.012029 7 H 0.585590 -0.006776 0.000044 0.000709 -0.001361 -0.041660 8 H -0.006776 0.616162 -0.000244 -0.000039 0.000044 0.005330 9 H 0.000044 -0.000244 0.616162 0.005330 -0.006776 -0.000039 10 H 0.000709 -0.000039 0.005330 0.592004 -0.041660 -0.003661 11 H -0.001361 0.000044 -0.006776 -0.041660 0.585590 0.000709 12 H -0.041660 0.005330 -0.000039 -0.003661 0.000709 0.592004 13 H -0.000212 -0.006786 0.000043 -0.000007 -0.000001 -0.000001 14 H -0.000001 0.005331 -0.000039 -0.000108 -0.000007 0.004595 15 H -0.000007 -0.000039 0.005331 0.004595 -0.000001 -0.000108 16 H -0.000001 0.000043 -0.006786 -0.000001 -0.000212 -0.000007 13 14 15 16 1 C 0.005109 -0.008014 0.000942 0.000180 2 C -0.026526 -0.041012 -0.001242 0.000285 3 C 0.364772 0.375178 -0.011976 -0.006693 4 C -0.006693 -0.011976 0.375178 0.364772 5 C 0.000285 -0.001242 -0.041012 -0.026526 6 C 0.000180 0.000942 -0.008014 0.005109 7 H -0.000212 -0.000001 -0.000007 -0.000001 8 H -0.006786 0.005331 -0.000039 0.000043 9 H 0.000043 -0.000039 0.005331 -0.006786 10 H -0.000007 -0.000108 0.004595 -0.000001 11 H -0.000001 -0.000007 -0.000001 -0.000212 12 H -0.000001 0.004595 -0.000108 -0.000007 13 H 0.585589 -0.041676 0.000705 -0.001358 14 H -0.041676 0.591980 -0.003646 0.000705 15 H 0.000705 -0.003646 0.591980 -0.041676 16 H -0.001358 0.000705 -0.041676 0.585589 Mulliken charges: 1 1 C -0.297369 2 C -0.026524 3 C -0.297362 4 C -0.297362 5 C -0.026524 6 C -0.297369 7 H 0.126593 8 H 0.110080 9 H 0.110080 10 H 0.129015 11 H 0.126593 12 H 0.129015 13 H 0.126578 14 H 0.128989 15 H 0.128989 16 H 0.126578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041761 2 C 0.083556 3 C -0.041795 4 C -0.041795 5 C 0.083556 6 C -0.041761 Electronic spatial extent (au): = 613.3124 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0633 Y= -0.0310 Z= 0.0000 Tot= 0.0705 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7243 YY= -35.6485 ZZ= -42.7263 XY= -0.0479 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3088 YY= 2.3845 ZZ= -4.6933 XY= -0.0479 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0844 YYY= 1.3451 ZZZ= 0.0000 XYY= 0.3422 XXY= -1.2186 XXZ= 0.0000 XZZ= 2.3083 YZZ= 1.1174 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.5131 YYYY= -279.4429 ZZZZ= -448.0902 XXXY= 45.1876 XXXZ= 0.0000 YYYX= 43.3671 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.5367 XXZZ= -88.3685 YYZZ= -113.7310 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 16.0480 N-N= 2.239589285050D+02 E-N=-9.907903537459D+02 KE= 2.330406115158D+02 Symmetry A' KE= 1.165156356152D+02 Symmetry A" KE= 1.165249759007D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G|C6H10|HT1010|31-Oct-20 13|0||# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g geom=connectivity||b oat-TS-succesful||0,1|C,-0.7005002453,-1.0211185884,1.1264138226|C,0.3 722383352,-0.1827981049,1.4316956366|C,0.3794129743,1.1786278712,1.126 8965484|C,0.3794129743,1.1786278712,-1.1268965484|C,0.3722383352,-0.18 27981049,-1.4316956366|C,-0.7005002453,-1.0211185884,-1.1264138226|H,- 0.6373727046,-2.0849593966,1.3357425871|H,1.3353802685,-0.6555054282,1 .6270977198|H,1.3353802685,-0.6555054282,-1.6270977198|H,-1.7090286538 ,-0.6170633378,-1.1165247341|H,-0.6373727046,-2.0849593966,-1.33574258 71|H,-1.7090286538,-0.6170633378,1.1165247341|H,1.2599114555,1.7791176 805,1.3359428932|H,-0.5569236582,1.7296916817,1.1171583198|H,-0.556923 6582,1.7296916817,-1.1171583198|H,1.2599114555,1.7791176805,-1.3359428 932||Version=EM64W-G09RevD.01|State=1-A'|HF=-234.492891|RMSD=9.539e-00 9|RMSF=3.093e-005|Dipole=-0.0249342,0.0121192,0.|Quadrupole=1.7168988, 1.7724535,-3.4893523,0.0359309,0.,0.|PG=CS [X(C6H10)]||@ THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 18:25:10 2013. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G Freq ----------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\Work\boat-TS-succesful2.chk" ----------------- boat-TS-succesful ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7005002453,-1.0211185884,1.1264138226 C,0,0.3722383352,-0.1827981049,1.4316956366 C,0,0.3794129743,1.1786278712,1.1268965484 C,0,0.3794129743,1.1786278712,-1.1268965484 C,0,0.3722383352,-0.1827981049,-1.4316956366 C,0,-0.7005002453,-1.0211185884,-1.1264138226 H,0,-0.6373727046,-2.0849593966,1.3357425871 H,0,1.3353802685,-0.6555054282,1.6270977198 H,0,1.3353802685,-0.6555054282,-1.6270977198 H,0,-1.7090286538,-0.6170633378,-1.1165247341 H,0,-0.6373727046,-2.0849593966,-1.3357425871 H,0,-1.7090286538,-0.6170633378,1.1165247341 H,0,1.2599114555,1.7791176805,1.3359428932 H,0,-0.5569236582,1.7296916817,1.1171583198 H,0,-0.5569236582,1.7296916817,-1.1171583198 H,0,1.2599114555,1.7791176805,-1.3359428932 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3953 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2528 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0865 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3951 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2538 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0861 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0865 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3951 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0865 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0861 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3953 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0905 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0865 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0861 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 102.6385 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1109 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 119.4865 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.1126 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 89.4785 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.8333 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.8516 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.2448 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.2316 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 102.6192 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 120.1094 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 119.5022 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0974 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 89.4865 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.8324 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 102.6192 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 89.4865 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0974 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 119.5022 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 120.1094 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.8324 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.8516 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.2316 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.2448 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 102.6385 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 89.4785 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.1126 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 119.4865 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 120.1109 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.8333 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 65.7127 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -95.2258 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.7133 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 15.7748 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -30.9532 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 168.1083 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1603 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.6109 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.6109 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.2288 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1603 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.2288 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -65.7031 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6704 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 30.9653 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 95.2377 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -15.7296 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -168.0939 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1762 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.5955 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.5955 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.2283 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1762 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.2283 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 65.7031 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -95.2377 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -30.9653 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 168.0939 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6704 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 15.7296 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -65.7127 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 30.9532 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.7133 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 95.2258 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -168.1083 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -15.7748 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 -0.700500 -1.021119 1.126414 2 6 0 0.372238 -0.182798 1.431696 3 6 0 0.379413 1.178628 1.126897 4 6 0 0.379413 1.178628 -1.126897 5 6 0 0.372238 -0.182798 -1.431696 6 6 0 -0.700500 -1.021119 -1.126414 7 1 0 -0.637373 -2.084959 1.335743 8 1 0 1.335380 -0.655505 1.627098 9 1 0 1.335380 -0.655505 -1.627098 10 1 0 -1.709029 -0.617063 -1.116525 11 1 0 -0.637373 -2.084959 -1.335743 12 1 0 -1.709029 -0.617063 1.116525 13 1 0 1.259911 1.779118 1.335943 14 1 0 -0.556924 1.729692 1.117158 15 1 0 -0.556924 1.729692 -1.117158 16 1 0 1.259911 1.779118 -1.335943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395258 0.000000 3 C 2.450530 1.395147 0.000000 4 C 3.329040 2.898263 2.253793 0.000000 5 C 2.897839 2.863391 2.898263 1.395147 0.000000 6 C 2.252828 2.897839 3.329040 2.450530 1.395258 7 H 1.086076 2.155630 3.424686 4.213009 3.506600 8 H 2.128184 1.090540 2.127938 3.444184 3.241498 9 H 3.443880 3.241498 3.444184 2.127938 1.090540 10 H 2.492221 3.318687 3.552328 2.754306 2.149323 11 H 2.682901 3.506600 4.213009 3.424686 2.155630 12 H 1.086503 2.149323 2.754306 3.552328 3.318687 13 H 3.424681 2.155515 1.086078 2.683551 3.506694 14 H 2.754570 2.149394 1.086505 2.493227 3.319279 15 H 3.552631 3.319279 2.493227 1.086505 2.149394 16 H 4.212806 3.506694 2.683551 1.086078 2.155515 6 7 8 9 10 6 C 0.000000 7 H 2.682901 0.000000 8 H 3.443880 2.453565 0.000000 9 H 2.128184 3.835820 3.254195 0.000000 10 H 1.086503 3.052340 4.098459 3.087165 0.000000 11 H 1.086076 2.671485 3.835820 2.453565 1.830634 12 H 2.492221 1.830634 3.087165 4.098459 2.233049 13 H 4.212806 4.304739 2.453132 3.835713 4.535514 14 H 3.552631 3.821755 3.087073 4.098893 3.438596 15 H 2.754570 4.535941 4.098893 3.087073 2.614308 16 H 3.424681 5.066427 3.835713 2.453132 3.821575 11 12 13 14 15 11 H 0.000000 12 H 3.052340 0.000000 13 H 5.066427 3.821575 0.000000 14 H 4.535941 2.614308 1.830628 0.000000 15 H 3.821755 3.438596 3.053038 2.234317 0.000000 16 H 4.304739 4.535514 2.671886 3.053038 1.830628 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373256 -1.180659 1.126414 2 6 0 0.373256 0.180792 1.431696 3 6 0 -0.695045 1.024751 1.126897 4 6 0 -0.695045 1.024751 -1.126897 5 6 0 0.373256 0.180792 -1.431696 6 6 0 0.373256 -1.180659 -1.126414 7 1 0 1.250367 -1.785984 1.335743 8 1 0 1.338779 0.648616 1.627098 9 1 0 1.338779 0.648616 -1.627098 10 1 0 -0.566121 -1.726517 -1.116525 11 1 0 1.250367 -1.785984 -1.335743 12 1 0 -0.566121 -1.726517 1.116525 13 1 0 -0.626022 2.088283 1.335943 14 1 0 -1.705803 0.626296 1.117158 15 1 0 -1.705803 0.626296 -1.117158 16 1 0 -0.626022 2.088283 -1.335943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4080372 3.4924579 2.2430738 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9589285050 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.82D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\Work\boat-TS-succesful2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RB3LYP) = -234.492891016 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5789486. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 1.16D+02 9.11D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.79D+01 1.01D+00. 27 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 4.35D-01 9.88D-02. 27 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 1.11D-03 4.61D-03. 27 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.70D-06 1.98D-04. 16 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.63D-09 6.66D-06. 3 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 1.16D-12 1.62D-07. 2 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 9.44D-16 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.58D-15 Solved reduced A of dimension 156 with 27 vectors. Isotropic polarizability for W= 0.000000 69.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18086 -10.18083 -10.18082 -10.18080 -10.17132 Alpha occ. eigenvalues -- -10.17123 -0.79731 -0.76184 -0.68544 -0.64331 Alpha occ. eigenvalues -- -0.56384 -0.52885 -0.47850 -0.45347 -0.43834 Alpha occ. eigenvalues -- -0.40444 -0.38169 -0.36643 -0.35816 -0.33962 Alpha occ. eigenvalues -- -0.33579 -0.22238 -0.21683 Alpha virt. eigenvalues -- 0.00119 0.00715 0.09641 0.11569 0.12806 Alpha virt. eigenvalues -- 0.13165 0.13933 0.17645 0.18751 0.18868 Alpha virt. eigenvalues -- 0.19430 0.23116 0.23354 0.27286 0.33300 Alpha virt. eigenvalues -- 0.36058 0.40864 0.50323 0.52154 0.55825 Alpha virt. eigenvalues -- 0.57278 0.57903 0.60087 0.63297 0.63965 Alpha virt. eigenvalues -- 0.66448 0.67477 0.69160 0.72088 0.72536 Alpha virt. eigenvalues -- 0.81009 0.81018 0.85721 0.87393 0.87395 Alpha virt. eigenvalues -- 0.90601 0.92073 0.95492 0.95507 0.97069 Alpha virt. eigenvalues -- 0.97687 0.99715 1.00944 1.08848 1.11932 Alpha virt. eigenvalues -- 1.15937 1.25798 1.34762 1.45700 1.67442 Alpha virt. eigenvalues -- 1.77696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075089 0.537689 -0.049780 -0.019683 -0.022565 0.108043 2 C 0.537689 4.799867 0.537953 -0.022502 -0.045463 -0.022565 3 C -0.049780 0.537953 5.074940 0.107755 -0.022502 -0.019683 4 C -0.019683 -0.022502 0.107755 5.074940 0.537953 -0.049780 5 C -0.022565 -0.045463 -0.022502 0.537953 4.799867 0.537689 6 C 0.108043 -0.022565 -0.019683 -0.049780 0.537689 5.075089 7 H 0.364758 -0.026522 0.005108 0.000180 0.000286 -0.006727 8 H -0.051081 0.379464 -0.051089 0.000265 -0.000927 0.000262 9 H 0.000262 -0.000927 0.000265 -0.051089 0.379464 -0.051081 10 H -0.012029 -0.001241 0.000945 -0.008010 -0.041020 0.375178 11 H -0.006727 0.000286 0.000180 0.005108 -0.026522 0.364758 12 H 0.375178 -0.041020 -0.008010 0.000945 -0.001241 -0.012029 13 H 0.005109 -0.026526 0.364772 -0.006693 0.000285 0.000180 14 H -0.008014 -0.041012 0.375178 -0.011976 -0.001242 0.000942 15 H 0.000942 -0.001242 -0.011976 0.375178 -0.041012 -0.008014 16 H 0.000180 0.000285 -0.006693 0.364772 -0.026526 0.005109 7 8 9 10 11 12 1 C 0.364758 -0.051081 0.000262 -0.012029 -0.006727 0.375178 2 C -0.026522 0.379464 -0.000927 -0.001241 0.000286 -0.041020 3 C 0.005108 -0.051089 0.000265 0.000945 0.000180 -0.008010 4 C 0.000180 0.000265 -0.051089 -0.008010 0.005108 0.000945 5 C 0.000286 -0.000927 0.379464 -0.041020 -0.026522 -0.001241 6 C -0.006727 0.000262 -0.051081 0.375178 0.364758 -0.012029 7 H 0.585590 -0.006776 0.000044 0.000709 -0.001361 -0.041660 8 H -0.006776 0.616162 -0.000244 -0.000039 0.000044 0.005330 9 H 0.000044 -0.000244 0.616162 0.005330 -0.006776 -0.000039 10 H 0.000709 -0.000039 0.005330 0.592004 -0.041660 -0.003661 11 H -0.001361 0.000044 -0.006776 -0.041660 0.585590 0.000709 12 H -0.041660 0.005330 -0.000039 -0.003661 0.000709 0.592004 13 H -0.000212 -0.006786 0.000043 -0.000007 -0.000001 -0.000001 14 H -0.000001 0.005331 -0.000039 -0.000108 -0.000007 0.004595 15 H -0.000007 -0.000039 0.005331 0.004595 -0.000001 -0.000108 16 H -0.000001 0.000043 -0.006786 -0.000001 -0.000212 -0.000007 13 14 15 16 1 C 0.005109 -0.008014 0.000942 0.000180 2 C -0.026526 -0.041012 -0.001242 0.000285 3 C 0.364772 0.375178 -0.011976 -0.006693 4 C -0.006693 -0.011976 0.375178 0.364772 5 C 0.000285 -0.001242 -0.041012 -0.026526 6 C 0.000180 0.000942 -0.008014 0.005109 7 H -0.000212 -0.000001 -0.000007 -0.000001 8 H -0.006786 0.005331 -0.000039 0.000043 9 H 0.000043 -0.000039 0.005331 -0.006786 10 H -0.000007 -0.000108 0.004595 -0.000001 11 H -0.000001 -0.000007 -0.000001 -0.000212 12 H -0.000001 0.004595 -0.000108 -0.000007 13 H 0.585589 -0.041676 0.000705 -0.001358 14 H -0.041676 0.591980 -0.003646 0.000705 15 H 0.000705 -0.003646 0.591980 -0.041676 16 H -0.001358 0.000705 -0.041676 0.585589 Mulliken charges: 1 1 C -0.297369 2 C -0.026524 3 C -0.297362 4 C -0.297362 5 C -0.026524 6 C -0.297369 7 H 0.126593 8 H 0.110080 9 H 0.110080 10 H 0.129015 11 H 0.126593 12 H 0.129015 13 H 0.126578 14 H 0.128989 15 H 0.128989 16 H 0.126578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041761 2 C 0.083556 3 C -0.041795 4 C -0.041795 5 C 0.083556 6 C -0.041761 APT charges: 1 1 C 0.061401 2 C -0.111977 3 C 0.061305 4 C 0.061305 5 C -0.111977 6 C 0.061401 7 H -0.002165 8 H 0.006865 9 H 0.006865 10 H -0.006668 11 H -0.002165 12 H -0.006668 13 H -0.002102 14 H -0.006658 15 H -0.006658 16 H -0.002102 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.052567 2 C -0.105112 3 C 0.052545 4 C 0.052545 5 C -0.105112 6 C 0.052567 Electronic spatial extent (au): = 613.3124 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0633 Y= -0.0310 Z= 0.0000 Tot= 0.0705 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7243 YY= -35.6485 ZZ= -42.7263 XY= -0.0479 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3088 YY= 2.3845 ZZ= -4.6933 XY= -0.0479 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0844 YYY= 1.3451 ZZZ= 0.0000 XYY= 0.3422 XXY= -1.2186 XXZ= 0.0000 XZZ= 2.3083 YZZ= 1.1174 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.5131 YYYY= -279.4429 ZZZZ= -448.0902 XXXY= 45.1876 XXXZ= 0.0000 YYYX= 43.3671 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.5367 XXZZ= -88.3685 YYZZ= -113.7310 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 16.0480 N-N= 2.239589285050D+02 E-N=-9.907903537833D+02 KE= 2.330406115815D+02 Symmetry A' KE= 1.165156356760D+02 Symmetry A" KE= 1.165249759055D+02 Exact polarizability: 59.838 -10.473 76.374 0.000 0.000 72.497 Approx polarizability: 90.719 -24.754 129.778 0.000 0.000 120.926 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -508.6147 -23.8701 -10.6857 0.0008 0.0009 0.0011 Low frequencies --- 10.3159 134.8701 258.4671 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.6934690 0.9185379 4.5871710 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 -- -508.6128 134.8365 258.4670 Red. masses -- 8.9946 2.2834 6.8073 Frc consts -- 1.3709 0.0245 0.2679 IR Inten -- 1.3120 0.0003 0.2796 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.43 0.16 0.03 0.01 -0.01 -0.01 0.34 2 6 0.02 -0.05 0.00 -0.02 0.04 0.00 0.02 0.01 0.15 3 6 -0.02 0.02 -0.42 -0.13 -0.11 -0.01 -0.01 0.00 0.35 4 6 -0.02 0.02 0.42 0.13 0.11 -0.01 -0.01 0.00 -0.35 5 6 0.02 -0.05 0.00 0.02 -0.04 0.00 0.02 0.01 -0.15 6 6 0.00 0.03 -0.43 -0.16 -0.03 0.01 -0.01 -0.01 -0.34 7 1 0.02 0.00 0.22 0.28 0.18 -0.04 0.00 -0.02 0.28 8 1 0.00 0.00 0.00 -0.08 0.17 0.00 0.01 0.01 0.20 9 1 0.00 0.00 0.00 0.08 -0.17 0.00 0.01 0.01 -0.20 10 1 0.01 0.04 0.13 -0.25 0.12 0.11 -0.01 0.01 -0.14 11 1 0.02 0.00 -0.22 -0.28 -0.18 -0.04 0.00 -0.02 -0.28 12 1 0.01 0.04 -0.13 0.25 -0.12 0.11 -0.01 0.01 0.14 13 1 -0.01 -0.01 -0.22 -0.31 -0.11 0.04 -0.02 0.01 0.28 14 1 -0.04 0.02 0.14 -0.06 -0.27 -0.11 0.00 -0.02 0.14 15 1 -0.04 0.02 -0.14 0.06 0.27 -0.11 0.00 -0.02 -0.14 16 1 -0.01 -0.01 0.22 0.31 0.11 0.04 -0.02 0.01 -0.28 4 5 6 A" A" A' Frequencies -- 330.8989 378.8928 398.9021 Red. masses -- 4.3839 2.0404 2.0615 Frc consts -- 0.2828 0.1726 0.1933 IR Inten -- 0.0001 3.9198 0.2705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.16 -0.20 0.07 0.04 -0.07 0.05 0.00 -0.05 2 6 -0.06 0.12 0.00 0.01 0.00 0.15 -0.08 -0.04 0.18 3 6 -0.11 0.12 0.20 0.08 0.03 -0.08 0.03 0.04 -0.05 4 6 0.11 -0.12 0.20 -0.08 -0.03 -0.08 0.03 0.04 0.05 5 6 0.06 -0.12 0.00 -0.01 0.00 0.15 -0.08 -0.04 -0.18 6 6 0.03 -0.16 -0.20 -0.07 -0.04 -0.07 0.05 0.00 0.05 7 1 -0.03 0.15 -0.25 0.04 0.02 -0.01 0.05 0.04 0.07 8 1 -0.07 0.14 0.01 -0.06 -0.03 0.53 -0.14 -0.07 0.54 9 1 0.07 -0.14 0.01 0.06 0.03 0.53 -0.14 -0.07 -0.54 10 1 0.03 -0.16 -0.22 -0.08 -0.03 -0.27 0.10 -0.08 0.20 11 1 0.03 -0.15 -0.25 -0.04 -0.02 -0.01 0.05 0.04 -0.07 12 1 -0.03 0.16 -0.22 0.08 0.03 -0.27 0.10 -0.08 -0.20 13 1 -0.10 0.12 0.25 0.04 0.02 -0.01 0.06 0.02 0.07 14 1 -0.11 0.12 0.21 0.08 0.04 -0.27 0.00 0.12 -0.20 15 1 0.11 -0.12 0.21 -0.08 -0.04 -0.27 0.00 0.12 0.20 16 1 0.10 -0.12 0.25 -0.04 -0.02 -0.01 0.06 0.02 -0.07 7 8 9 A" A' A' Frequencies -- 417.9588 445.0273 750.5229 Red. masses -- 1.7396 1.8171 1.3905 Frc consts -- 0.1790 0.2120 0.4615 IR Inten -- 3.5273 0.1342 0.1114 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.01 0.07 -0.07 0.02 -0.02 0.02 0.00 2 6 -0.11 -0.05 -0.01 -0.10 -0.05 -0.08 0.00 0.00 0.12 3 6 0.00 0.10 0.01 -0.01 0.10 0.02 0.00 -0.03 0.00 4 6 0.00 -0.10 0.01 -0.01 0.10 -0.02 0.00 -0.03 0.00 5 6 0.11 0.05 -0.01 -0.10 -0.05 0.08 0.00 0.00 -0.12 6 6 -0.07 0.06 0.01 0.07 -0.07 -0.02 -0.02 0.02 0.00 7 1 0.24 0.16 -0.03 0.23 0.15 0.00 0.11 0.08 -0.40 8 1 -0.10 -0.05 -0.05 -0.07 -0.03 -0.19 0.06 0.02 -0.21 9 1 0.10 0.05 -0.05 -0.07 -0.03 0.19 0.06 0.02 0.21 10 1 -0.21 0.31 0.06 0.20 -0.30 -0.08 0.02 -0.07 -0.23 11 1 -0.24 -0.16 -0.03 0.23 0.15 0.00 0.11 0.08 0.40 12 1 0.21 -0.31 0.06 0.20 -0.30 0.08 0.02 -0.07 0.23 13 1 0.27 0.09 -0.03 0.26 0.08 0.00 0.11 0.04 -0.38 14 1 -0.11 0.36 0.06 -0.11 0.34 0.08 -0.03 0.05 0.20 15 1 0.11 -0.36 0.06 -0.11 0.34 -0.08 -0.03 0.05 -0.20 16 1 -0.27 -0.09 -0.03 0.26 0.08 0.00 0.11 0.04 0.38 10 11 12 A" A' A' Frequencies -- 774.1702 785.2518 843.6711 Red. masses -- 1.4198 1.0957 1.0940 Frc consts -- 0.5014 0.3981 0.4588 IR Inten -- 37.5871 1.4967 14.9954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 0.04 0.01 -0.02 0.00 0.03 0.00 2 6 -0.01 0.00 0.12 0.00 -0.01 0.00 0.02 -0.04 0.00 3 6 0.00 -0.03 -0.03 -0.03 -0.02 0.02 -0.03 0.02 0.00 4 6 0.00 0.03 -0.03 -0.03 -0.02 -0.02 -0.03 0.02 0.00 5 6 0.01 0.00 0.12 0.00 -0.01 0.00 0.02 -0.04 0.00 6 6 0.03 -0.02 -0.03 0.04 0.01 0.02 0.00 0.03 0.00 7 1 0.06 0.02 -0.41 -0.13 -0.13 0.27 0.04 -0.04 -0.39 8 1 0.07 0.03 -0.30 -0.02 0.04 -0.01 0.02 -0.05 0.00 9 1 -0.07 -0.03 -0.30 -0.02 0.04 0.01 0.02 -0.05 0.00 10 1 0.01 0.02 0.14 -0.05 0.16 0.31 0.00 0.06 0.30 11 1 -0.06 -0.02 -0.41 -0.13 -0.13 -0.27 0.04 -0.04 0.39 12 1 -0.01 -0.02 0.14 -0.05 0.16 -0.31 0.00 0.06 -0.30 13 1 0.05 0.04 -0.41 0.19 0.03 -0.30 0.01 -0.06 0.38 14 1 -0.02 0.00 0.14 -0.10 0.14 0.32 -0.05 0.04 0.30 15 1 0.02 0.00 0.14 -0.10 0.14 -0.32 -0.05 0.04 -0.30 16 1 -0.05 -0.04 -0.41 0.19 0.03 0.30 0.01 -0.06 -0.38 13 14 15 A" A" A' Frequencies -- 857.2411 976.1277 991.3640 Red. masses -- 1.1418 1.0998 1.2450 Frc consts -- 0.4944 0.6174 0.7209 IR Inten -- 0.0003 0.0015 3.6471 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.01 0.04 0.00 0.01 0.02 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 3 6 -0.04 -0.04 0.01 -0.03 -0.03 -0.01 -0.01 0.02 -0.05 4 6 0.04 0.04 0.01 0.03 0.03 -0.01 -0.01 0.02 0.05 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 6 6 -0.05 0.00 -0.01 -0.04 0.00 0.01 0.02 -0.02 0.04 7 1 -0.10 -0.11 0.32 -0.09 -0.25 -0.17 -0.07 -0.03 0.33 8 1 -0.03 0.07 0.00 -0.10 0.20 0.00 0.05 0.03 -0.24 9 1 0.03 -0.07 0.00 0.10 -0.20 0.00 0.05 0.03 0.24 10 1 0.01 -0.12 -0.32 0.12 -0.28 0.17 -0.02 0.01 -0.31 11 1 0.10 0.11 0.32 0.09 0.25 -0.17 -0.07 -0.03 -0.33 12 1 -0.01 0.12 -0.32 -0.12 0.28 0.17 -0.02 0.01 0.31 13 1 0.15 0.01 -0.32 0.25 -0.08 0.17 -0.05 -0.04 0.34 14 1 -0.09 0.08 0.32 -0.14 0.27 -0.17 -0.01 -0.02 0.30 15 1 0.09 -0.08 0.32 0.14 -0.27 -0.17 -0.01 -0.02 -0.30 16 1 -0.15 -0.01 -0.32 -0.25 0.08 0.17 -0.05 -0.04 -0.34 16 17 18 A' A" A" Frequencies -- 1004.7670 1029.4128 1030.2533 Red. masses -- 1.0961 1.3453 1.3134 Frc consts -- 0.6520 0.8399 0.8214 IR Inten -- 0.2910 1.5675 0.9661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 0.01 -0.03 0.10 0.01 -0.03 -0.01 2 6 0.00 0.00 0.00 0.02 0.02 -0.04 0.02 0.00 -0.03 3 6 0.02 0.04 0.01 -0.02 0.03 0.01 -0.02 0.02 0.10 4 6 0.02 0.04 -0.01 0.02 -0.03 0.01 0.02 -0.02 0.10 5 6 0.00 0.00 0.00 -0.02 -0.02 -0.04 -0.02 0.00 -0.03 6 6 -0.04 0.00 0.01 -0.01 0.03 0.10 -0.01 0.03 -0.01 7 1 0.09 0.23 0.14 0.06 -0.13 -0.48 -0.03 -0.07 0.05 8 1 0.12 -0.24 -0.01 -0.01 0.00 0.12 0.00 -0.01 0.10 9 1 0.12 -0.24 0.01 0.01 0.00 0.12 0.00 0.01 0.10 10 1 0.12 -0.26 0.23 -0.01 0.00 -0.46 0.02 0.00 0.11 11 1 0.09 0.23 -0.14 -0.06 0.13 -0.48 0.03 0.07 0.05 12 1 0.12 -0.26 -0.23 0.01 0.00 -0.46 -0.02 0.00 0.11 13 1 -0.24 0.08 -0.13 -0.08 0.05 -0.04 -0.05 0.12 -0.47 14 1 0.13 -0.25 0.23 -0.01 -0.01 0.02 0.01 0.01 -0.46 15 1 0.13 -0.25 -0.23 0.01 0.01 0.02 -0.01 -0.01 -0.46 16 1 -0.24 0.08 0.13 0.08 -0.05 -0.04 0.05 -0.12 -0.47 19 20 21 A' A" A" Frequencies -- 1046.7473 1048.2596 1082.2222 Red. masses -- 1.4244 1.3323 1.4422 Frc consts -- 0.9196 0.8626 0.9952 IR Inten -- 0.1151 52.3132 8.5588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 -0.01 -0.05 0.05 0.01 -0.04 0.08 0.04 2 6 0.00 0.00 -0.06 0.01 0.00 -0.07 -0.01 -0.01 0.00 3 6 0.03 -0.08 -0.01 0.01 -0.07 0.01 0.04 -0.08 0.04 4 6 0.03 -0.08 0.01 -0.01 0.07 0.01 -0.04 0.08 0.04 5 6 0.00 0.00 0.06 -0.01 0.00 -0.07 0.01 0.01 0.00 6 6 -0.05 0.07 0.01 0.05 -0.05 0.01 0.04 -0.08 0.04 7 1 0.08 0.30 0.09 0.09 0.20 -0.15 0.08 0.27 0.05 8 1 -0.07 -0.04 0.37 -0.09 -0.04 0.49 0.02 0.01 -0.27 9 1 -0.07 -0.04 -0.37 0.09 0.04 0.49 -0.02 -0.01 -0.27 10 1 0.03 -0.07 -0.24 -0.01 0.06 0.20 -0.07 0.07 -0.34 11 1 0.08 0.30 -0.09 -0.09 -0.20 -0.15 -0.08 -0.27 0.05 12 1 0.03 -0.07 0.24 0.01 -0.06 0.20 0.07 -0.07 -0.34 13 1 0.28 -0.12 0.09 0.22 -0.06 -0.15 0.26 -0.11 0.05 14 1 -0.04 0.07 0.25 -0.04 0.05 0.21 -0.01 0.10 -0.34 15 1 -0.04 0.07 -0.25 0.04 -0.05 0.21 0.01 -0.10 -0.34 16 1 0.28 -0.12 -0.09 -0.22 0.06 -0.15 -0.26 0.11 0.05 22 23 24 A' A" A' Frequencies -- 1085.6633 1300.5798 1308.6306 Red. masses -- 1.3870 2.2193 2.0734 Frc consts -- 0.9632 2.2118 2.0920 IR Inten -- 0.1089 0.8512 0.2821 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.01 -0.07 -0.07 -0.03 -0.07 -0.06 -0.02 2 6 0.04 0.02 -0.03 0.16 0.08 0.05 0.15 0.08 0.04 3 6 -0.04 0.07 -0.01 -0.10 -0.01 -0.03 -0.09 -0.02 -0.02 4 6 -0.04 0.07 0.01 0.10 0.01 -0.03 -0.09 -0.02 0.02 5 6 0.04 0.02 0.03 -0.16 -0.08 0.05 0.15 0.08 -0.04 6 6 0.03 -0.08 0.01 0.07 0.07 -0.03 -0.07 -0.06 0.02 7 1 -0.02 -0.21 -0.15 -0.01 0.04 0.11 0.01 0.06 0.08 8 1 -0.03 -0.01 0.43 0.16 0.08 0.06 0.15 0.09 0.04 9 1 -0.03 -0.01 -0.43 -0.16 -0.08 0.06 0.15 0.09 -0.04 10 1 -0.05 0.02 -0.28 -0.13 0.42 -0.05 0.13 -0.40 0.16 11 1 -0.02 -0.21 0.15 0.01 -0.04 0.11 0.01 0.06 -0.08 12 1 -0.05 0.02 0.28 0.13 -0.42 -0.05 0.13 -0.40 -0.16 13 1 -0.18 0.11 -0.14 0.02 -0.03 0.11 0.06 -0.03 0.08 14 1 -0.01 -0.05 0.28 -0.25 0.35 -0.05 -0.23 0.34 -0.15 15 1 -0.01 -0.05 -0.28 0.25 -0.35 -0.05 -0.23 0.34 0.15 16 1 -0.18 0.11 0.14 -0.02 0.03 0.11 0.06 -0.03 -0.08 25 26 27 A' A" A' Frequencies -- 1310.7022 1332.4381 1474.4653 Red. masses -- 1.3909 1.2564 1.3229 Frc consts -- 1.4079 1.3142 1.6945 IR Inten -- 0.3283 0.0005 6.9302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.01 -0.03 -0.05 -0.02 0.02 0.01 0.01 2 6 -0.04 0.08 0.00 -0.02 0.05 0.00 -0.05 0.10 0.00 3 6 0.07 -0.02 -0.01 0.06 -0.01 0.02 -0.02 -0.02 -0.01 4 6 0.07 -0.02 0.01 -0.06 0.01 0.02 -0.02 -0.02 0.01 5 6 -0.04 0.08 0.00 0.02 -0.05 0.00 -0.05 0.10 0.00 6 6 -0.03 -0.06 -0.01 0.03 0.05 -0.02 0.02 0.01 -0.01 7 1 -0.02 -0.09 -0.06 -0.03 -0.06 0.01 -0.16 -0.30 -0.07 8 1 -0.25 0.51 0.00 -0.28 0.57 0.00 0.18 -0.36 0.00 9 1 -0.25 0.51 0.00 0.28 -0.57 0.00 0.18 -0.36 0.00 10 1 0.04 -0.19 0.16 -0.04 0.19 -0.03 0.12 -0.17 -0.01 11 1 -0.02 -0.09 0.06 0.03 0.06 0.01 -0.16 -0.30 0.07 12 1 0.04 -0.19 -0.16 0.04 -0.19 -0.03 0.12 -0.17 0.01 13 1 0.08 -0.04 0.06 0.06 -0.01 -0.01 0.33 -0.06 0.06 14 1 0.13 -0.16 0.17 0.13 -0.15 0.03 0.06 -0.20 -0.01 15 1 0.13 -0.16 -0.17 -0.13 0.15 0.03 0.06 -0.20 0.01 16 1 0.08 -0.04 -0.06 -0.06 0.01 -0.01 0.33 -0.06 -0.06 28 29 30 A" A" A' Frequencies -- 1483.8125 1552.7320 1565.6115 Red. masses -- 1.1819 1.3051 1.2704 Frc consts -- 1.5331 1.8539 1.8346 IR Inten -- 0.0000 0.0586 7.0895 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 -0.01 -0.08 -0.01 -0.01 -0.08 -0.01 2 6 -0.04 0.07 0.00 0.03 0.01 0.02 0.02 0.02 0.02 3 6 -0.03 0.00 0.00 -0.07 0.04 -0.01 -0.06 0.04 -0.01 4 6 0.03 0.00 0.00 0.07 -0.04 -0.01 -0.06 0.04 0.01 5 6 0.04 -0.07 0.00 -0.03 -0.01 0.02 0.02 0.02 -0.02 6 6 -0.02 -0.02 0.00 0.01 0.08 -0.01 -0.01 -0.08 0.01 7 1 -0.19 -0.31 -0.03 0.23 0.29 0.03 0.23 0.29 0.02 8 1 0.11 -0.22 0.00 0.04 0.02 0.00 0.04 0.01 0.00 9 1 -0.11 0.22 0.00 -0.04 -0.02 0.00 0.04 0.01 0.00 10 1 -0.15 0.24 0.04 0.20 -0.26 -0.04 -0.20 0.27 0.06 11 1 0.19 0.31 -0.03 -0.23 -0.29 0.03 0.23 0.29 -0.02 12 1 0.15 -0.24 0.04 -0.20 0.26 -0.04 -0.20 0.27 -0.06 13 1 0.36 -0.04 0.03 0.37 0.00 0.03 0.36 0.00 0.02 14 1 0.09 -0.26 -0.04 0.08 -0.31 -0.04 0.08 -0.31 -0.06 15 1 -0.09 0.26 -0.04 -0.08 0.31 -0.04 0.08 -0.31 0.06 16 1 -0.36 0.04 0.03 -0.37 0.00 0.03 0.36 0.00 -0.02 31 32 33 A' A" A" Frequencies -- 1579.8606 1640.3926 3140.7037 Red. masses -- 1.8610 3.4956 1.0826 Frc consts -- 2.7367 5.5421 6.2915 IR Inten -- 0.0459 0.0001 7.8644 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.01 -0.02 0.14 0.02 -0.01 0.01 0.00 2 6 -0.06 0.13 0.00 0.11 -0.24 0.00 0.05 0.02 0.01 3 6 0.07 -0.07 -0.01 -0.10 0.11 -0.02 0.00 -0.01 0.00 4 6 0.07 -0.07 0.01 0.10 -0.11 -0.02 0.00 0.01 0.00 5 6 -0.06 0.13 0.00 -0.11 0.24 0.00 -0.05 -0.02 0.01 6 6 0.01 -0.09 -0.01 0.02 -0.14 0.02 0.01 -0.01 0.00 7 1 0.20 0.15 -0.05 -0.18 -0.07 0.01 0.12 -0.08 0.03 8 1 0.12 -0.25 0.00 -0.16 0.32 0.00 -0.60 -0.29 -0.12 9 1 0.12 -0.25 0.00 0.16 -0.32 0.00 0.60 0.29 -0.12 10 1 -0.19 0.27 0.09 -0.20 0.22 0.02 0.05 0.02 0.00 11 1 0.20 0.15 0.05 0.18 0.07 0.01 -0.12 0.08 0.03 12 1 -0.19 0.27 -0.09 0.20 -0.22 0.02 -0.05 -0.02 0.00 13 1 -0.27 -0.06 0.04 0.17 0.10 -0.01 0.01 0.13 0.03 14 1 -0.10 0.34 0.09 0.05 -0.30 -0.02 -0.04 -0.02 0.00 15 1 -0.10 0.34 -0.09 -0.05 0.30 -0.02 0.04 0.02 0.00 16 1 -0.27 -0.06 -0.04 -0.17 -0.10 -0.01 -0.01 -0.13 0.03 34 35 36 A' A" A" Frequencies -- 3144.2693 3152.0499 3155.9048 Red. masses -- 1.0843 1.0589 1.0633 Frc consts -- 6.3158 6.1985 6.2398 IR Inten -- 35.3315 0.1896 14.1256 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 0.04 0.00 0.01 0.03 0.00 2 6 -0.05 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 3 6 0.00 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 0.00 4 6 0.00 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 0.00 5 6 -0.05 -0.02 0.01 0.00 0.01 0.00 0.01 0.01 0.00 6 6 0.01 -0.01 0.00 -0.01 -0.04 0.00 -0.01 -0.03 0.00 7 1 -0.10 0.07 -0.02 0.28 -0.18 0.06 0.21 -0.13 0.04 8 1 0.60 0.29 0.13 0.02 0.01 0.00 0.14 0.07 0.03 9 1 0.60 0.29 -0.13 -0.02 -0.01 0.00 -0.14 -0.07 0.03 10 1 0.02 0.01 0.00 0.38 0.21 -0.01 0.30 0.17 -0.01 11 1 -0.10 0.07 0.02 -0.28 0.18 0.06 -0.21 0.13 0.04 12 1 0.02 0.01 0.00 -0.38 -0.21 -0.01 -0.30 -0.17 -0.01 13 1 -0.01 -0.12 -0.02 -0.03 -0.27 -0.05 0.03 0.31 0.06 14 1 0.02 0.01 0.00 0.32 0.13 0.01 -0.40 -0.16 -0.02 15 1 0.02 0.01 0.00 -0.32 -0.13 0.01 0.40 0.16 -0.02 16 1 -0.01 -0.12 0.02 0.03 0.27 -0.05 -0.03 -0.31 0.06 37 38 39 A' A' A" Frequencies -- 3160.9413 3166.7798 3238.4164 Red. masses -- 1.0556 1.0612 1.1153 Frc consts -- 6.2139 6.2700 6.8912 IR Inten -- 30.2113 5.4827 0.0346 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.03 0.00 0.05 -0.01 0.01 2 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 3 6 -0.03 0.02 0.00 0.03 -0.02 0.00 -0.02 -0.04 -0.01 4 6 -0.03 0.02 0.00 0.03 -0.02 0.00 0.02 0.04 -0.01 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.03 0.00 0.00 0.03 0.00 -0.05 0.01 0.01 7 1 0.28 -0.18 0.06 0.26 -0.17 0.06 -0.36 0.25 -0.08 8 1 0.00 0.00 0.00 0.12 0.06 0.03 -0.01 -0.01 0.00 9 1 0.00 0.00 0.00 0.12 0.06 -0.03 0.01 0.01 0.00 10 1 -0.33 -0.18 0.01 -0.31 -0.18 0.01 0.30 0.18 -0.01 11 1 0.28 -0.18 -0.06 0.26 -0.17 -0.06 0.36 -0.25 -0.08 12 1 -0.33 -0.18 -0.01 -0.31 -0.18 -0.01 -0.30 -0.18 -0.01 13 1 -0.03 -0.32 -0.06 0.03 0.32 0.06 0.02 0.33 0.06 14 1 0.33 0.14 0.01 -0.35 -0.14 -0.01 0.25 0.09 0.01 15 1 0.33 0.14 -0.01 -0.35 -0.14 0.01 -0.25 -0.09 0.01 16 1 -0.03 -0.32 0.06 0.03 0.32 -0.06 -0.02 -0.33 0.06 40 41 42 A" A' A' Frequencies -- 3241.0399 3249.9821 3255.5470 Red. masses -- 1.1148 1.1138 1.1137 Frc consts -- 6.8996 6.9316 6.9542 IR Inten -- 1.6303 16.2951 55.5009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.01 -0.05 0.00 -0.01 0.05 0.00 0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.03 -0.05 -0.01 0.03 0.04 0.01 0.03 0.04 0.01 4 6 0.03 0.05 -0.01 0.03 0.04 -0.01 0.03 0.04 -0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.01 -0.01 -0.05 0.00 0.01 0.05 0.00 -0.01 7 1 0.26 -0.19 0.06 0.31 -0.22 0.07 -0.28 0.20 -0.06 8 1 0.10 0.05 0.02 0.00 0.00 0.00 -0.10 -0.05 -0.02 9 1 -0.10 -0.05 0.02 0.00 0.00 0.00 -0.10 -0.05 0.02 10 1 -0.22 -0.13 0.01 0.29 0.17 -0.01 -0.28 -0.17 0.01 11 1 -0.26 0.19 0.06 0.31 -0.22 -0.07 -0.28 0.20 0.06 12 1 0.22 0.13 0.01 0.29 0.17 0.01 -0.28 -0.17 -0.01 13 1 0.02 0.43 0.08 -0.02 -0.35 -0.07 -0.02 -0.37 -0.07 14 1 0.32 0.12 0.01 -0.30 -0.11 -0.01 -0.32 -0.12 -0.01 15 1 -0.32 -0.12 0.01 -0.30 -0.11 0.01 -0.32 -0.12 0.01 16 1 -0.02 -0.43 0.08 -0.02 -0.35 0.07 -0.02 -0.37 0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 409.42059 516.75389 804.58395 X 0.00000 -0.43594 0.89998 Y 0.00000 0.89998 0.43594 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21155 0.16761 0.10765 Rotational constants (GHZ): 4.40804 3.49246 2.24307 1 imaginary frequencies ignored. Zero-point vibrational energy 371593.1 (Joules/Mol) 88.81288 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.00 371.88 476.09 545.14 573.93 (Kelvin) 601.35 640.29 1079.83 1113.86 1129.80 1213.85 1233.38 1404.43 1426.35 1445.63 1481.09 1482.30 1506.03 1508.21 1557.07 1562.03 1871.24 1882.83 1885.81 1917.08 2121.42 2134.87 2234.03 2252.56 2273.06 2360.16 4518.77 4523.90 4535.09 4540.64 4547.88 4556.28 4659.35 4663.13 4675.99 4684.00 Zero-point correction= 0.141532 (Hartree/Particle) Thermal correction to Energy= 0.147849 Thermal correction to Enthalpy= 0.148793 Thermal correction to Gibbs Free Energy= 0.112096 Sum of electronic and zero-point Energies= -234.351359 Sum of electronic and thermal Energies= -234.345042 Sum of electronic and thermal Enthalpies= -234.344098 Sum of electronic and thermal Free Energies= -234.380795 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.776 24.332 77.236 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.634 Vibrational 90.999 18.371 11.472 Vibration 1 0.613 1.919 2.876 Vibration 2 0.667 1.748 1.672 Vibration 3 0.713 1.614 1.256 Vibration 4 0.749 1.515 1.044 Vibration 5 0.765 1.472 0.967 Vibration 6 0.781 1.431 0.899 Vibration 7 0.804 1.372 0.811 Q Log10(Q) Ln(Q) Total Bot 0.275181D-51 -51.560382 -118.722166 Total V=0 0.346607D+14 13.539837 31.176627 Vib (Bot) 0.637474D-64 -64.195538 -147.815688 Vib (Bot) 1 0.151008D+01 0.179000 0.412162 Vib (Bot) 2 0.752041D+00 -0.123758 -0.284964 Vib (Bot) 3 0.564350D+00 -0.248451 -0.572080 Vib (Bot) 4 0.477564D+00 -0.320969 -0.739058 Vib (Bot) 5 0.447176D+00 -0.349521 -0.804803 Vib (Bot) 6 0.420766D+00 -0.375959 -0.865678 Vib (Bot) 7 0.386892D+00 -0.412410 -0.949610 Vib (V=0) 0.802936D+01 0.904681 2.083105 Vib (V=0) 1 0.209070D+01 0.320293 0.737501 Vib (V=0) 2 0.140309D+01 0.147085 0.338675 Vib (V=0) 3 0.125398D+01 0.098292 0.226325 Vib (V=0) 4 0.119142D+01 0.076066 0.175149 Vib (V=0) 5 0.117080D+01 0.068481 0.157683 Vib (V=0) 6 0.115349D+01 0.062012 0.142789 Vib (V=0) 7 0.113221D+01 0.053926 0.124169 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.147693D+06 5.169359 11.902889 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013249 0.000005331 -0.000064990 2 6 0.000036022 0.000047678 0.000024301 3 6 0.000005346 -0.000007356 0.000092098 4 6 0.000005346 -0.000007356 -0.000092098 5 6 0.000036022 0.000047678 -0.000024301 6 6 -0.000013249 0.000005331 0.000064990 7 1 0.000000242 0.000009942 0.000003279 8 1 -0.000026459 -0.000023471 0.000004154 9 1 -0.000026459 -0.000023471 -0.000004154 10 1 -0.000000908 -0.000009629 -0.000053864 11 1 0.000000242 0.000009942 -0.000003279 12 1 -0.000000908 -0.000009629 0.000053864 13 1 -0.000007466 -0.000007323 0.000005891 14 1 0.000006472 -0.000015173 -0.000032059 15 1 0.000006472 -0.000015173 0.000032059 16 1 -0.000007466 -0.000007323 -0.000005891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092098 RMS 0.000030937 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074755 RMS 0.000015682 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 --- -0.03422 0.00238 0.00789 0.00823 0.01329 Eigenvalues --- 0.01488 0.02447 0.02490 0.02984 0.03078 Eigenvalues --- 0.03770 0.03783 0.04068 0.04875 0.05240 Eigenvalues --- 0.05447 0.05509 0.05600 0.05713 0.05961 Eigenvalues --- 0.06575 0.07046 0.07492 0.10560 0.11092 Eigenvalues --- 0.12658 0.13348 0.18303 0.34908 0.35174 Eigenvalues --- 0.35803 0.35944 0.36183 0.36284 0.36360 Eigenvalues --- 0.36397 0.36463 0.36515 0.38801 0.43956 Eigenvalues --- 0.44121 0.52290 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D6 D21 1 -0.57980 0.57446 0.12018 -0.12018 -0.11954 D34 D38 D5 D18 D33 1 0.11954 0.11865 -0.11865 -0.11647 0.11647 Angle between quadratic step and forces= 80.51 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045110 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 9.43D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63666 0.00001 0.00000 -0.00023 -0.00023 2.63643 R2 4.25723 0.00001 0.00000 0.00318 0.00318 4.26041 R3 2.05239 -0.00001 0.00000 -0.00002 -0.00002 2.05236 R4 2.05319 -0.00001 0.00000 -0.00002 -0.00002 2.05317 R5 2.63645 -0.00003 0.00000 0.00014 0.00014 2.63659 R6 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R7 4.25905 0.00007 0.00000 -0.00021 -0.00021 4.25884 R8 2.05239 -0.00001 0.00000 -0.00004 -0.00004 2.05236 R9 2.05320 -0.00001 0.00000 -0.00004 -0.00004 2.05316 R10 2.63645 -0.00003 0.00000 0.00014 0.00014 2.63659 R11 2.05320 -0.00001 0.00000 -0.00004 -0.00004 2.05316 R12 2.05239 -0.00001 0.00000 -0.00004 -0.00004 2.05236 R13 2.63666 0.00001 0.00000 -0.00023 -0.00023 2.63643 R14 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R15 2.05319 -0.00001 0.00000 -0.00002 -0.00002 2.05317 R16 2.05239 -0.00001 0.00000 -0.00002 -0.00002 2.05236 A1 1.79138 0.00001 0.00000 -0.00042 -0.00042 1.79096 A2 2.09633 -0.00001 0.00000 -0.00002 -0.00002 2.09631 A3 2.08543 0.00000 0.00000 0.00027 0.00027 2.08571 A4 1.76475 0.00000 0.00000 -0.00020 -0.00020 1.76455 A5 1.56169 0.00003 0.00000 0.00005 0.00005 1.56174 A6 2.00422 0.00000 0.00000 0.00003 0.00003 2.00425 A7 2.14417 -0.00001 0.00000 0.00004 0.00004 2.14421 A8 2.04631 -0.00002 0.00000 -0.00016 -0.00016 2.04615 A9 2.04608 0.00003 0.00000 0.00024 0.00024 2.04632 A10 1.79104 0.00000 0.00000 0.00021 0.00021 1.79125 A11 2.09630 0.00000 0.00000 0.00005 0.00005 2.09636 A12 2.08571 0.00000 0.00000 -0.00020 -0.00020 2.08551 A13 1.76448 0.00001 0.00000 0.00022 0.00022 1.76471 A14 1.56183 -0.00002 0.00000 -0.00031 -0.00031 1.56152 A15 2.00420 0.00001 0.00000 0.00007 0.00007 2.00428 A16 1.79104 0.00000 0.00000 0.00021 0.00021 1.79125 A17 1.56183 -0.00002 0.00000 -0.00031 -0.00031 1.56152 A18 1.76448 0.00001 0.00000 0.00022 0.00022 1.76471 A19 2.08571 0.00000 0.00000 -0.00020 -0.00020 2.08551 A20 2.09630 0.00000 0.00000 0.00005 0.00005 2.09636 A21 2.00420 0.00001 0.00000 0.00007 0.00007 2.00428 A22 2.14417 -0.00001 0.00000 0.00004 0.00004 2.14421 A23 2.04608 0.00003 0.00000 0.00024 0.00024 2.04632 A24 2.04631 -0.00002 0.00000 -0.00016 -0.00016 2.04615 A25 1.79138 0.00001 0.00000 -0.00042 -0.00042 1.79096 A26 1.56169 0.00003 0.00000 0.00005 0.00005 1.56174 A27 1.76475 0.00000 0.00000 -0.00020 -0.00020 1.76455 A28 2.08543 0.00000 0.00000 0.00027 0.00027 2.08571 A29 2.09633 -0.00001 0.00000 -0.00002 -0.00002 2.09631 A30 2.00422 0.00000 0.00000 0.00003 0.00003 2.00425 D1 1.14690 0.00000 0.00000 0.00005 0.00005 1.14695 D2 -1.66200 0.00000 0.00000 -0.00043 -0.00043 -1.66243 D3 3.08423 0.00000 0.00000 -0.00051 -0.00051 3.08372 D4 0.27532 0.00000 0.00000 -0.00098 -0.00098 0.27434 D5 -0.54023 -0.00004 0.00000 0.00016 0.00016 -0.54008 D6 2.93404 -0.00004 0.00000 -0.00032 -0.00032 2.93373 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09719 0.00000 0.00000 -0.00025 -0.00025 -2.09744 D9 2.17487 -0.00001 0.00000 -0.00027 -0.00027 2.17460 D10 -2.17487 0.00001 0.00000 0.00027 0.00027 -2.17460 D11 2.01112 0.00000 0.00000 0.00003 0.00002 2.01115 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09719 0.00000 0.00000 0.00025 0.00025 2.09744 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01112 0.00000 0.00000 -0.00003 -0.00002 -2.01115 D16 -1.14674 0.00001 0.00000 -0.00036 -0.00036 -1.14709 D17 -3.08348 0.00000 0.00000 -0.00081 -0.00081 -3.08429 D18 0.54045 -0.00002 0.00000 -0.00066 -0.00066 0.53979 D19 1.66221 0.00000 0.00000 0.00004 0.00004 1.66226 D20 -0.27453 -0.00001 0.00000 -0.00041 -0.00041 -0.27494 D21 -2.93379 -0.00002 0.00000 -0.00026 -0.00026 -2.93405 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09747 -0.00001 0.00000 -0.00026 -0.00026 2.09721 D24 -2.17460 0.00000 0.00000 -0.00023 -0.00023 -2.17483 D25 2.17460 0.00000 0.00000 0.00023 0.00023 2.17483 D26 -2.01111 0.00000 0.00000 -0.00003 -0.00003 -2.01114 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09747 0.00001 0.00000 0.00026 0.00026 -2.09721 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01111 0.00000 0.00000 0.00003 0.00003 2.01114 D31 1.14674 -0.00001 0.00000 0.00036 0.00036 1.14709 D32 -1.66221 0.00000 0.00000 -0.00004 -0.00004 -1.66226 D33 -0.54045 0.00002 0.00000 0.00066 0.00066 -0.53979 D34 2.93379 0.00002 0.00000 0.00026 0.00026 2.93405 D35 3.08348 0.00000 0.00000 0.00081 0.00081 3.08429 D36 0.27453 0.00001 0.00000 0.00041 0.00041 0.27494 D37 -1.14690 0.00000 0.00000 -0.00005 -0.00005 -1.14695 D38 0.54023 0.00004 0.00000 -0.00016 -0.00016 0.54008 D39 -3.08423 0.00000 0.00000 0.00051 0.00051 -3.08372 D40 1.66200 0.00000 0.00000 0.00043 0.00043 1.66243 D41 -2.93404 0.00004 0.00000 0.00032 0.00032 -2.93373 D42 -0.27532 0.00000 0.00000 0.00098 0.00098 -0.27434 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001694 0.001800 YES RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-5.151169D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3953 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2528 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0861 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0865 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3951 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0905 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2538 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.0861 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0865 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3951 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0865 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0861 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3953 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0905 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0865 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0861 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.6385 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1109 -DE/DX = 0.0 ! ! A3 A(2,1,12) 119.4865 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.1126 -DE/DX = 0.0 ! ! A5 A(6,1,12) 89.4785 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.8333 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.8516 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.2448 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.2316 -DE/DX = 0.0 ! ! A10 A(2,3,4) 102.6192 -DE/DX = 0.0 ! ! A11 A(2,3,13) 120.1094 -DE/DX = 0.0 ! ! A12 A(2,3,14) 119.5022 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0974 -DE/DX = 0.0 ! ! A14 A(4,3,14) 89.4865 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.8324 -DE/DX = 0.0 ! ! A16 A(3,4,5) 102.6192 -DE/DX = 0.0 ! ! A17 A(3,4,15) 89.4865 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0974 -DE/DX = 0.0 ! ! A19 A(5,4,15) 119.5022 -DE/DX = 0.0 ! ! A20 A(5,4,16) 120.1094 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.8324 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.8516 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.2316 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.2448 -DE/DX = 0.0 ! ! A25 A(1,6,5) 102.6385 -DE/DX = 0.0 ! ! A26 A(1,6,10) 89.4785 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.1126 -DE/DX = 0.0 ! ! A28 A(5,6,10) 119.4865 -DE/DX = 0.0 ! ! A29 A(5,6,11) 120.1109 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.8333 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 65.7127 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -95.2258 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.7133 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 15.7748 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -30.9532 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 168.1083 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1603 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.6109 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.6109 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.2288 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1603 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.2288 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -65.7031 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6704 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 30.9653 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 95.2377 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -15.7296 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -168.0939 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1762 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.5955 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.5955 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.2283 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1762 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.2283 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 65.7031 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -95.2377 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -30.9653 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 168.0939 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6704 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 15.7296 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -65.7127 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 30.9532 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.7133 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 95.2258 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -168.1083 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 18:25:34 2013.