Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7776. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ ams_ts_chair_631gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt=(calcfc,ts) rb3lyp/6-31g(d) geom=connectivity genchk ---------------------------------------------------------- 1/5=1,10=4,14=-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=6,7=1,11=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=4,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=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=1,14=-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; -------------- Chair TS ReOpt -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97817 1.20548 -0.25643 C 1.41257 -0.00124 0.27771 H 0.824 1.27802 -1.31712 H 1.30304 2.12464 0.19896 H 1.80439 -0.00177 1.27967 C 0.97609 -1.20682 -0.25707 H 1.2989 -2.12693 0.19779 H 0.8219 -1.2779 -1.31782 C -0.9763 1.20689 0.25647 C -1.41259 0.0009 -0.27772 H -0.82188 1.27884 1.31712 H -1.29973 2.12648 -0.19895 H -1.80428 0.00092 -1.27973 C -0.97795 -1.20533 0.25706 H -1.30236 -2.12485 -0.19787 H -0.82395 -1.27672 1.31778 Add virtual bond connecting atoms C9 and C1 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0758 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3892 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0205 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.076 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.8896 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0026 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 101.8559 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.7981 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 96.4165 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 100.6036 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 118.1877 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 120.4986 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 118.1976 calculate D2E/DX2 analytically ! ! A10 A(2,6,7) 119.0193 calculate D2E/DX2 analytically ! ! A11 A(2,6,8) 118.8577 calculate D2E/DX2 analytically ! ! A12 A(2,6,14) 101.8448 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8224 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 100.5569 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 96.4589 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 101.8615 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 96.4091 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 100.5974 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 118.8765 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.9974 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 113.821 calculate D2E/DX2 analytically ! ! A22 A(9,10,13) 118.1922 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 120.495 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 118.1941 calculate D2E/DX2 analytically ! ! A25 A(6,14,10) 101.8448 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 100.5657 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 96.463 calculate D2E/DX2 analytically ! ! A28 A(10,14,15) 119.0093 calculate D2E/DX2 analytically ! ! A29 A(10,14,16) 118.8601 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8232 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 164.4935 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -35.8147 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 18.1012 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 177.793 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) -91.2502 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 68.4416 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -54.939 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 66.4037 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -177.8434 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 66.4184 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -172.2389 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) -56.486 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -177.8494 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) -56.5066 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) 59.2462 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,7) -177.7721 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,8) 35.8108 calculate D2E/DX2 analytically ! ! D18 D(1,2,6,14) -68.4779 calculate D2E/DX2 analytically ! ! D19 D(5,2,6,7) -18.0823 calculate D2E/DX2 analytically ! ! D20 D(5,2,6,8) -164.4993 calculate D2E/DX2 analytically ! ! D21 D(5,2,6,14) 91.2119 calculate D2E/DX2 analytically ! ! D22 D(2,6,14,10) 55.0188 calculate D2E/DX2 analytically ! ! D23 D(2,6,14,15) 177.9183 calculate D2E/DX2 analytically ! ! D24 D(2,6,14,16) -66.3193 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,10) 177.9259 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -59.1745 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.5879 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,10) -66.3155 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.5841 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 172.3465 calculate D2E/DX2 analytically ! ! D31 D(1,9,10,13) -91.2381 calculate D2E/DX2 analytically ! ! D32 D(1,9,10,14) 68.4444 calculate D2E/DX2 analytically ! ! D33 D(11,9,10,13) 164.5156 calculate D2E/DX2 analytically ! ! D34 D(11,9,10,14) -35.8019 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,13) 18.1073 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,14) 177.7898 calculate D2E/DX2 analytically ! ! D37 D(9,10,14,6) -68.4777 calculate D2E/DX2 analytically ! ! D38 D(9,10,14,15) -177.7784 calculate D2E/DX2 analytically ! ! D39 D(9,10,14,16) 35.8168 calculate D2E/DX2 analytically ! ! D40 D(13,10,14,6) 91.2044 calculate D2E/DX2 analytically ! ! D41 D(13,10,14,15) -18.0963 calculate D2E/DX2 analytically ! ! D42 D(13,10,14,16) -164.5011 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 0.978172 1.205478 -0.256429 2 6 0 1.412573 -0.001242 0.277711 3 1 0 0.823996 1.278022 -1.317115 4 1 0 1.303044 2.124641 0.198964 5 1 0 1.804388 -0.001772 1.279670 6 6 0 0.976090 -1.206817 -0.257070 7 1 0 1.298904 -2.126931 0.197789 8 1 0 0.821900 -1.277904 -1.317817 9 6 0 -0.976300 1.206888 0.256473 10 6 0 -1.412588 0.000896 -0.277716 11 1 0 -0.821882 1.278840 1.317121 12 1 0 -1.299725 2.126484 -0.198949 13 1 0 -1.804280 0.000921 -1.279726 14 6 0 -0.977953 -1.205325 0.257056 15 1 0 -1.302356 -2.124849 -0.197865 16 1 0 -0.823953 -1.276716 1.317781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389310 0.000000 3 H 1.074285 2.127536 0.000000 4 H 1.076004 2.130159 1.801318 0.000000 5 H 2.121246 1.075844 3.056523 2.437397 0.000000 6 C 2.412296 1.389215 2.705781 3.378384 2.121269 7 H 3.378481 2.130226 3.756884 4.251574 2.437680 8 H 2.705208 2.127080 2.555927 3.756253 3.056261 9 C 2.020651 2.677077 2.392134 2.457842 3.200003 10 C 2.677163 2.879243 2.777356 3.480255 3.574128 11 H 2.391994 2.777008 3.106141 2.545774 2.922099 12 H 2.457717 3.480084 2.545658 2.633011 4.043675 13 H 3.200021 3.574039 2.922365 4.043782 4.424138 14 C 3.146754 2.676725 3.448485 4.036706 3.199328 15 H 4.036746 3.479471 4.165768 5.000375 4.042576 16 H 3.447764 2.776802 4.023071 4.164745 2.921491 6 7 8 9 10 6 C 0.000000 7 H 1.075972 0.000000 8 H 1.074250 1.801511 0.000000 9 C 3.146669 4.036626 3.447623 0.000000 10 C 2.676711 3.479359 2.776702 1.389288 0.000000 11 H 3.448082 4.165323 4.022668 1.074242 2.127341 12 H 4.036534 5.000181 4.164495 1.075951 2.130039 13 H 3.199205 4.042345 2.921244 2.121277 1.075847 14 C 2.020547 2.457020 2.392690 2.412214 1.389193 15 H 2.457154 2.631178 2.546384 3.378344 2.130098 16 H 2.392738 2.546325 3.107283 2.705157 2.127062 11 12 13 14 15 11 H 0.000000 12 H 1.801472 0.000000 13 H 3.056435 2.437350 0.000000 14 C 2.705397 3.378229 2.121213 0.000000 15 H 3.756479 4.251334 2.437468 1.075972 0.000000 16 H 2.555557 3.756142 3.056213 1.074221 1.801494 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978171 1.205479 0.256429 2 6 0 -1.412573 -0.001241 -0.277711 3 1 0 -0.823995 1.278023 1.317115 4 1 0 -1.303042 2.124642 -0.198964 5 1 0 -1.804388 -0.001770 -1.279670 6 6 0 -0.976091 -1.206816 0.257070 7 1 0 -1.298906 -2.126930 -0.197789 8 1 0 -0.821901 -1.277903 1.317817 9 6 0 0.976301 1.206887 -0.256473 10 6 0 1.412588 0.000895 0.277716 11 1 0 0.821883 1.278839 -1.317121 12 1 0 1.299727 2.126483 0.198949 13 1 0 1.804280 0.000919 1.279726 14 6 0 0.977952 -1.205326 -0.257056 15 1 0 1.302354 -2.124850 0.197865 16 1 0 0.823952 -1.276717 -1.317781 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909770 4.0331431 2.4715404 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7566508673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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 canonical form, NReq=19626819. 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) = -234.554470147 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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 canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-01 1.51D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.66D-02 4.53D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-04 3.08D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.59D-07 8.07D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-10 1.95D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.65D-14 6.08D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 248 with 51 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18064 -10.18063 -10.18063 -10.18061 -10.16429 Alpha occ. eigenvalues -- -10.16427 -0.80946 -0.75414 -0.69864 -0.63359 Alpha occ. eigenvalues -- -0.55680 -0.54560 -0.47460 -0.45427 -0.43560 Alpha occ. eigenvalues -- -0.40536 -0.37427 -0.36275 -0.35923 -0.35146 Alpha occ. eigenvalues -- -0.33796 -0.25143 -0.19865 Alpha virt. eigenvalues -- 0.00315 0.05037 0.11107 0.11489 0.13351 Alpha virt. eigenvalues -- 0.14412 0.15286 0.15849 0.19327 0.19533 Alpha virt. eigenvalues -- 0.20366 0.20557 0.22947 0.31504 0.32010 Alpha virt. eigenvalues -- 0.36212 0.36528 0.50412 0.50716 0.51345 Alpha virt. eigenvalues -- 0.52545 0.57459 0.57527 0.60769 0.63213 Alpha virt. eigenvalues -- 0.63419 0.65709 0.67288 0.73330 0.75325 Alpha virt. eigenvalues -- 0.80036 0.81750 0.82563 0.85336 0.87111 Alpha virt. eigenvalues -- 0.87621 0.88490 0.91302 0.95031 0.95388 Alpha virt. eigenvalues -- 0.96037 0.97174 0.99104 1.07666 1.17174 Alpha virt. eigenvalues -- 1.18921 1.22734 1.23586 1.37994 1.39791 Alpha virt. eigenvalues -- 1.41899 1.54299 1.56227 1.56339 1.73340 Alpha virt. eigenvalues -- 1.74432 1.74775 1.79711 1.81798 1.90161 Alpha virt. eigenvalues -- 1.99391 2.02600 2.04830 2.07421 2.08756 Alpha virt. eigenvalues -- 2.10253 2.24486 2.27066 2.27319 2.27763 Alpha virt. eigenvalues -- 2.30204 2.30999 2.33057 2.50894 2.54265 Alpha virt. eigenvalues -- 2.60297 2.60514 2.77896 2.81351 2.86796 Alpha virt. eigenvalues -- 2.89752 4.17401 4.27045 4.28240 4.41846 Alpha virt. eigenvalues -- 4.42266 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088287 0.566650 0.377036 0.362200 -0.054907 -0.046239 2 C 0.566650 4.786284 -0.033438 -0.028271 0.379947 0.566694 3 H 0.377036 -0.033438 0.571816 -0.042463 0.005996 -0.009273 4 H 0.362200 -0.028271 -0.042463 0.574656 -0.007556 0.005824 5 H -0.054907 0.379947 0.005996 -0.007556 0.617811 -0.054918 6 C -0.046239 0.566694 -0.009273 0.005824 -0.054918 5.088213 7 H 0.005825 -0.028269 -0.000096 -0.000231 -0.007555 0.362202 8 H -0.009283 -0.033468 0.005322 -0.000096 0.006000 0.377036 9 C 0.137363 -0.038302 -0.020635 -0.008684 -0.001122 -0.023391 10 C -0.038292 -0.052415 -0.006977 0.001936 -0.000373 -0.038311 11 H -0.020639 -0.006978 0.002259 -0.002027 0.001549 -0.000204 12 H -0.008689 0.001936 -0.002027 -0.000767 -0.000045 0.000595 13 H -0.001121 -0.000374 0.001548 -0.000045 0.000027 -0.001126 14 C -0.023386 -0.038307 -0.000204 0.000595 -0.001125 0.137339 15 H 0.000595 0.001936 -0.000044 -0.000002 -0.000045 -0.008704 16 H -0.000205 -0.006976 0.000080 -0.000044 0.001552 -0.020610 7 8 9 10 11 12 1 C 0.005825 -0.009283 0.137363 -0.038292 -0.020639 -0.008689 2 C -0.028269 -0.033468 -0.038302 -0.052415 -0.006978 0.001936 3 H -0.000096 0.005322 -0.020635 -0.006977 0.002259 -0.002027 4 H -0.000231 -0.000096 -0.008684 0.001936 -0.002027 -0.000767 5 H -0.007555 0.006000 -0.001122 -0.000373 0.001549 -0.000045 6 C 0.362202 0.377036 -0.023391 -0.038311 -0.000204 0.000595 7 H 0.574603 -0.042439 0.000595 0.001936 -0.000044 -0.000002 8 H -0.042439 0.571802 -0.000206 -0.006977 0.000080 -0.000045 9 C 0.000595 -0.000206 5.088241 0.566672 0.377041 0.362210 10 C 0.001936 -0.006977 0.566672 4.786279 -0.033452 -0.028280 11 H -0.000044 0.000080 0.377041 -0.033452 0.571800 -0.042438 12 H -0.000002 -0.000045 0.362210 -0.028280 -0.042438 0.574626 13 H -0.000045 0.001553 -0.054906 0.379946 0.005997 -0.007556 14 C -0.008707 -0.020612 -0.046243 0.566691 -0.009278 0.005826 15 H -0.000776 -0.002022 0.005827 -0.028274 -0.000096 -0.000231 16 H -0.002022 0.002257 -0.009287 -0.033467 0.005326 -0.000096 13 14 15 16 1 C -0.001121 -0.023386 0.000595 -0.000205 2 C -0.000374 -0.038307 0.001936 -0.006976 3 H 0.001548 -0.000204 -0.000044 0.000080 4 H -0.000045 0.000595 -0.000002 -0.000044 5 H 0.000027 -0.001125 -0.000045 0.001552 6 C -0.001126 0.137339 -0.008704 -0.020610 7 H -0.000045 -0.008707 -0.000776 -0.002022 8 H 0.001553 -0.020612 -0.002022 0.002257 9 C -0.054906 -0.046243 0.005827 -0.009287 10 C 0.379946 0.566691 -0.028274 -0.033467 11 H 0.005997 -0.009278 -0.000096 0.005326 12 H -0.007556 0.005826 -0.000231 -0.000096 13 H 0.617824 -0.054920 -0.007558 0.006001 14 C -0.054920 5.088225 0.362200 0.377040 15 H -0.007558 0.362200 0.574620 -0.042439 16 H 0.006001 0.377040 -0.042439 0.571796 Mulliken charges: 1 1 C -0.335195 2 C -0.036646 3 H 0.151100 4 H 0.144977 5 H 0.114764 6 C -0.335127 7 H 0.145025 8 H 0.151096 9 C -0.335171 10 C -0.036642 11 H 0.151105 12 H 0.144985 13 H 0.114753 14 C -0.335134 15 H 0.145013 16 H 0.151097 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039118 2 C 0.078117 6 C -0.039006 9 C -0.039081 10 C 0.078112 14 C -0.039024 APT charges: 1 1 C -0.870434 2 C -0.409483 3 H 0.367283 4 H 0.496984 5 H 0.421665 6 C -0.870052 7 H 0.496899 8 H 0.367129 9 C -0.870260 10 C -0.409356 11 H 0.367115 12 H 0.496936 13 H 0.421618 14 C -0.870096 15 H 0.496895 16 H 0.367157 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006167 2 C 0.012182 6 C -0.006024 9 C -0.006209 10 C 0.012263 14 C -0.006045 Electronic spatial extent (au): = 567.6078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0010 Z= 0.0000 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1983 YY= -35.4651 ZZ= -36.1376 XY= -0.0055 XZ= 1.7057 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2646 YY= 2.4686 ZZ= 1.7960 XY= -0.0055 XZ= 1.7057 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0070 ZZZ= -0.0002 XYY= -0.0003 XXY= 0.0004 XXZ= -0.0002 XZZ= 0.0002 YZZ= 0.0009 YYZ= 0.0013 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7556 YYYY= -312.4054 ZZZZ= -90.7562 XXXY= -0.0355 XXXZ= 10.3638 YYYX= -0.0099 YYYZ= 0.0116 ZZZX= 1.5167 ZZZY= 0.0022 XXYY= -110.9261 XXZZ= -72.9811 YYZZ= -69.1439 XXYZ= 0.0032 YYXZ= 3.5239 ZZXY= -0.0018 N-N= 2.317566508673D+02 E-N=-1.005908761309D+03 KE= 2.325128630033D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.985 -0.001 120.968 11.611 0.010 77.542 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005819762 0.002164014 0.004128060 2 6 0.009006164 0.000068713 -0.004143986 3 1 -0.000681958 0.001009683 -0.009217540 4 1 0.003714900 0.008010223 0.002774120 5 1 0.002584973 -0.000007745 0.009834757 6 6 -0.005851818 -0.002168659 0.004180087 7 1 0.003748363 -0.008029498 0.002750035 8 1 -0.000731335 -0.001058339 -0.009233049 9 6 0.005831534 0.002118946 -0.004152513 10 6 -0.008995176 0.000084482 0.004124788 11 1 0.000676535 0.001042288 0.009242506 12 1 -0.003712919 0.008058578 -0.002761959 13 1 -0.002590358 0.000002924 -0.009830944 14 6 0.005833108 -0.002201119 -0.004201436 15 1 -0.003747047 -0.008034035 -0.002746692 16 1 0.000734796 -0.001060455 0.009253766 ------------------------------------------------------------------- Cartesian Forces: Max 0.009834757 RMS 0.005242271 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012725362 RMS 0.004221855 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 --- -0.03857 0.00490 0.00821 0.00998 0.01195 Eigenvalues --- 0.01536 0.02510 0.02618 0.03856 0.03976 Eigenvalues --- 0.04160 0.04304 0.05333 0.05412 0.05420 Eigenvalues --- 0.05606 0.05684 0.05847 0.06158 0.06828 Eigenvalues --- 0.06984 0.07277 0.08288 0.10891 0.11934 Eigenvalues --- 0.13775 0.14645 0.15280 0.37528 0.37940 Eigenvalues --- 0.38062 0.38168 0.38198 0.38309 0.38319 Eigenvalues --- 0.38599 0.38671 0.38733 0.38942 0.45594 Eigenvalues --- 0.49280 0.51992 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D38 D36 1 0.56475 -0.56469 -0.11328 -0.11319 -0.11313 D4 D19 D41 D35 D3 1 -0.11303 -0.11030 -0.11029 -0.11024 -0.11022 RFO step: Lambda0=2.498333904D-09 Lambda=-4.49031459D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01621074 RMS(Int)= 0.00045474 Iteration 2 RMS(Cart)= 0.00033171 RMS(Int)= 0.00027345 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62542 0.01262 0.00000 0.02832 0.02832 2.65373 R2 2.03010 0.00926 0.00000 0.02470 0.02470 2.05481 R3 2.03335 0.00914 0.00000 0.02413 0.02413 2.05748 R4 3.81848 0.00275 0.00000 -0.04526 -0.04526 3.77322 R5 2.03305 0.01011 0.00000 0.02610 0.02610 2.05915 R6 2.62524 0.01269 0.00000 0.02846 0.02847 2.65370 R7 2.03329 0.00916 0.00000 0.02418 0.02418 2.05747 R8 2.03004 0.00928 0.00000 0.02476 0.02476 2.05480 R9 3.81828 0.00274 0.00000 -0.04507 -0.04507 3.77321 R10 2.62537 0.01265 0.00000 0.02835 0.02835 2.65372 R11 2.03002 0.00928 0.00000 0.02477 0.02477 2.05480 R12 2.03325 0.00918 0.00000 0.02422 0.02422 2.05747 R13 2.03306 0.01011 0.00000 0.02610 0.02610 2.05915 R14 2.62519 0.01273 0.00000 0.02851 0.02851 2.65371 R15 2.03329 0.00916 0.00000 0.02418 0.02418 2.05747 R16 2.02998 0.00931 0.00000 0.02481 0.02481 2.05479 A1 2.07502 -0.00033 0.00000 -0.01089 -0.01142 2.06360 A2 2.07699 0.00005 0.00000 -0.00681 -0.00749 2.06949 A3 1.77772 0.00060 0.00000 0.02112 0.02111 1.79883 A4 1.98615 -0.00040 0.00000 -0.01451 -0.01505 1.97110 A5 1.68279 -0.00025 0.00000 0.01207 0.01221 1.69499 A6 1.75586 0.00083 0.00000 0.02375 0.02373 1.77960 A7 2.06276 -0.00024 0.00000 -0.00628 -0.00665 2.05611 A8 2.10310 0.00018 0.00000 -0.00433 -0.00498 2.09812 A9 2.06294 -0.00026 0.00000 -0.00646 -0.00683 2.05611 A10 2.07728 0.00005 0.00000 -0.00700 -0.00770 2.06958 A11 2.07446 -0.00031 0.00000 -0.01038 -0.01090 2.06356 A12 1.77753 0.00058 0.00000 0.02118 0.02117 1.79870 A13 1.98658 -0.00042 0.00000 -0.01489 -0.01542 1.97116 A14 1.75505 0.00086 0.00000 0.02449 0.02447 1.77952 A15 1.68353 -0.00028 0.00000 0.01139 0.01151 1.69503 A16 1.77782 0.00057 0.00000 0.02102 0.02101 1.79883 A17 1.68266 -0.00024 0.00000 0.01218 0.01231 1.69496 A18 1.75576 0.00084 0.00000 0.02383 0.02381 1.77957 A19 2.07479 -0.00032 0.00000 -0.01066 -0.01119 2.06359 A20 2.07690 0.00006 0.00000 -0.00671 -0.00739 2.06950 A21 1.98655 -0.00042 0.00000 -0.01488 -0.01541 1.97114 A22 2.06284 -0.00025 0.00000 -0.00636 -0.00673 2.05611 A23 2.10303 0.00018 0.00000 -0.00428 -0.00492 2.09811 A24 2.06288 -0.00026 0.00000 -0.00640 -0.00677 2.05610 A25 1.77753 0.00057 0.00000 0.02118 0.02117 1.79870 A26 1.75520 0.00086 0.00000 0.02435 0.02434 1.77954 A27 1.68360 -0.00027 0.00000 0.01135 0.01147 1.69507 A28 2.07710 0.00007 0.00000 -0.00684 -0.00754 2.06956 A29 2.07450 -0.00031 0.00000 -0.01044 -0.01095 2.06355 A30 1.98659 -0.00042 0.00000 -0.01491 -0.01544 1.97115 D1 2.87095 -0.00010 0.00000 -0.00811 -0.00793 2.86302 D2 -0.62508 -0.00117 0.00000 -0.06305 -0.06280 -0.68788 D3 0.31593 0.00127 0.00000 0.05563 0.05543 0.37136 D4 3.10307 0.00020 0.00000 0.00070 0.00056 3.10364 D5 -1.59262 -0.00015 0.00000 0.01560 0.01557 -1.57705 D6 1.19453 -0.00122 0.00000 -0.03933 -0.03930 1.15523 D7 -0.95887 0.00066 0.00000 0.01193 0.01219 -0.94668 D8 1.15896 0.00039 0.00000 0.00997 0.01013 1.16909 D9 -3.10395 0.00007 0.00000 0.00281 0.00284 -3.10111 D10 1.15922 0.00038 0.00000 0.00973 0.00989 1.16911 D11 -3.00614 0.00012 0.00000 0.00777 0.00783 -2.99831 D12 -0.98587 -0.00020 0.00000 0.00061 0.00054 -0.98533 D13 -3.10406 0.00008 0.00000 0.00291 0.00294 -3.10112 D14 -0.98623 -0.00018 0.00000 0.00095 0.00088 -0.98535 D15 1.03404 -0.00050 0.00000 -0.00621 -0.00641 1.02763 D16 -3.10271 -0.00024 0.00000 -0.00120 -0.00106 -3.10377 D17 0.62502 0.00114 0.00000 0.06279 0.06255 0.68756 D18 -1.19516 0.00122 0.00000 0.03969 0.03966 -1.15551 D19 -0.31560 -0.00130 0.00000 -0.05610 -0.05589 -0.37149 D20 -2.87106 0.00007 0.00000 0.00788 0.00771 -2.86334 D21 1.59195 0.00016 0.00000 -0.01521 -0.01517 1.57677 D22 0.96026 -0.00068 0.00000 -0.01269 -0.01296 0.94730 D23 3.10526 -0.00008 0.00000 -0.00350 -0.00352 3.10174 D24 -1.15749 -0.00041 0.00000 -0.01077 -0.01093 -1.16842 D25 3.10539 -0.00009 0.00000 -0.00362 -0.00365 3.10175 D26 -1.03279 0.00050 0.00000 0.00557 0.00579 -1.02700 D27 0.98764 0.00017 0.00000 -0.00170 -0.00162 0.98602 D28 -1.15742 -0.00041 0.00000 -0.01084 -0.01100 -1.16843 D29 0.98758 0.00018 0.00000 -0.00165 -0.00157 0.98601 D30 3.00801 -0.00015 0.00000 -0.00892 -0.00898 2.99904 D31 -1.59241 -0.00016 0.00000 0.01545 0.01542 -1.57699 D32 1.19458 -0.00123 0.00000 -0.03936 -0.03932 1.15526 D33 2.87134 -0.00011 0.00000 -0.00840 -0.00822 2.86312 D34 -0.62486 -0.00117 0.00000 -0.06320 -0.06296 -0.68782 D35 0.31603 0.00127 0.00000 0.05555 0.05534 0.37137 D36 3.10302 0.00020 0.00000 0.00074 0.00060 3.10362 D37 -1.19516 0.00122 0.00000 0.03966 0.03963 -1.15553 D38 -3.10282 -0.00023 0.00000 -0.00113 -0.00098 -3.10380 D39 0.62512 0.00113 0.00000 0.06269 0.06245 0.68758 D40 1.59182 0.00015 0.00000 -0.01514 -0.01510 1.57672 D41 -0.31584 -0.00129 0.00000 -0.05592 -0.05572 -0.37156 D42 -2.87109 0.00007 0.00000 0.00789 0.00772 -2.86336 Item Value Threshold Converged? Maximum Force 0.012725 0.000450 NO RMS Force 0.004222 0.000300 NO Maximum Displacement 0.037076 0.001800 NO RMS Displacement 0.016070 0.001200 NO Predicted change in Energy=-2.372113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967485 1.216769 -0.249919 2 6 0 1.430026 -0.001136 0.274304 3 1 0 0.828521 1.294149 -1.325580 4 1 0 1.317757 2.144082 0.200443 5 1 0 1.818077 -0.001595 1.292521 6 6 0 0.965547 -1.218139 -0.250258 7 1 0 1.314383 -2.146184 0.199700 8 1 0 0.826182 -1.294855 -1.325909 9 6 0 -0.965630 1.218233 0.249963 10 6 0 -1.430021 0.001067 -0.274326 11 1 0 -0.826515 1.295323 1.325620 12 1 0 -1.314453 2.146104 -0.200362 13 1 0 -1.818020 0.001250 -1.292564 14 6 0 -0.967413 -1.216667 0.250195 15 1 0 -1.317690 -2.144153 -0.199798 16 1 0 -0.828206 -1.293633 1.325848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404296 0.000000 3 H 1.087357 2.144575 0.000000 4 H 1.088773 2.149424 1.813969 0.000000 5 H 2.141737 1.089656 3.084255 2.459042 0.000000 6 C 2.434908 1.404279 2.736180 3.410529 2.141717 7 H 3.410564 2.149457 3.794526 4.290267 2.459111 8 H 2.736052 2.144532 2.589006 3.794429 3.084243 9 C 1.996702 2.688238 2.388949 2.464448 3.213088 10 C 2.688227 2.912193 2.806814 3.516846 3.606267 11 H 2.388918 2.806786 3.125381 2.565992 2.945668 12 H 2.464419 3.516833 2.565984 2.662551 4.080938 13 H 3.213041 3.606228 2.945650 4.080918 4.461376 14 C 3.148898 2.688087 3.465926 4.064371 3.212755 15 H 4.064521 3.516708 4.206605 5.049231 4.080515 16 H 3.465496 2.806404 4.058501 4.205898 2.945044 6 7 8 9 10 6 C 0.000000 7 H 1.088769 0.000000 8 H 1.087351 1.813997 0.000000 9 C 3.148900 4.064516 3.465484 0.000000 10 C 2.688083 3.516695 2.806367 1.404291 0.000000 11 H 3.465886 4.206556 4.058453 1.087352 2.144563 12 H 4.064359 5.049214 4.205874 1.088768 2.149421 13 H 3.212717 4.080475 2.944963 2.141730 1.089657 14 C 1.996695 2.464375 2.388975 2.434901 1.404281 15 H 2.464391 2.662220 2.566247 3.410553 2.149451 16 H 2.389008 2.566270 3.125511 2.736035 2.144525 11 12 13 14 15 11 H 0.000000 12 H 1.813983 0.000000 13 H 3.084250 2.459041 0.000000 14 C 2.736144 3.410523 2.141719 0.000000 15 H 3.794489 4.290258 2.459110 1.088769 0.000000 16 H 2.588957 3.794410 3.084240 1.087350 1.813993 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965247 1.217431 0.255157 2 6 0 -1.431488 -0.000132 -0.266577 3 1 0 -0.820414 1.294689 1.330053 4 1 0 -1.317282 2.145004 -0.193290 5 1 0 -1.825038 -0.000292 -1.282682 6 6 0 -0.965054 -1.217477 0.255447 7 1 0 -1.316984 -2.145263 -0.192635 8 1 0 -0.819933 -1.294316 1.330327 9 6 0 0.965139 1.217518 -0.255166 10 6 0 1.431484 0.000008 0.266586 11 1 0 0.820267 1.294729 -1.330054 12 1 0 1.317057 2.145129 0.193282 13 1 0 1.824980 -0.000108 1.282711 14 6 0 0.965173 -1.217383 -0.255448 15 1 0 1.317212 -2.145129 0.192630 16 1 0 0.820099 -1.294228 -1.330333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5177166 4.0190686 2.4440323 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2072630569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000007 -0.002838 0.000357 Ang= -0.33 deg. 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 canonical form, NReq=19626819. 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) = -234.556904934 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001306730 0.000204161 0.000728809 2 6 0.001427040 0.000005311 -0.000806329 3 1 0.000135916 0.000155273 -0.000504699 4 1 0.000278477 0.000417390 0.000032940 5 1 -0.000120819 0.000000272 0.000603185 6 6 -0.001312478 -0.000203083 0.000736633 7 1 0.000282396 -0.000417315 0.000033094 8 1 0.000137936 -0.000162521 -0.000507418 9 6 0.001313684 0.000200711 -0.000731808 10 6 -0.001426427 0.000004988 0.000804936 11 1 -0.000138546 0.000158057 0.000507792 12 1 -0.000279970 0.000420617 -0.000031857 13 1 0.000119134 -0.000000145 -0.000602228 14 6 0.001307681 -0.000203407 -0.000737593 15 1 -0.000281019 -0.000417645 -0.000033660 16 1 -0.000136278 -0.000162665 0.000508203 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427040 RMS 0.000604372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000857123 RMS 0.000268903 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 --- -0.03856 0.00490 0.00872 0.01044 0.01195 Eigenvalues --- 0.01539 0.02509 0.02617 0.03854 0.03975 Eigenvalues --- 0.04158 0.04308 0.05332 0.05409 0.05425 Eigenvalues --- 0.05603 0.05682 0.05845 0.06161 0.06824 Eigenvalues --- 0.06981 0.07274 0.08309 0.10883 0.11914 Eigenvalues --- 0.13762 0.14645 0.15269 0.37525 0.37940 Eigenvalues --- 0.37980 0.38168 0.38198 0.38301 0.38318 Eigenvalues --- 0.38517 0.38599 0.38671 0.38941 0.45591 Eigenvalues --- 0.49280 0.51560 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D38 D36 1 -0.56637 0.56631 0.11129 0.11120 0.11115 D4 D19 D41 D35 D3 1 0.11104 0.10802 0.10801 0.10795 0.10793 RFO step: Lambda0=1.421987528D-12 Lambda=-1.32632836D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00574648 RMS(Int)= 0.00006871 Iteration 2 RMS(Cart)= 0.00004962 RMS(Int)= 0.00004938 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65373 0.00085 0.00000 0.00501 0.00501 2.65874 R2 2.05481 0.00049 0.00000 0.00222 0.00222 2.05703 R3 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R4 3.77322 -0.00027 0.00000 -0.04550 -0.04550 3.72772 R5 2.05915 0.00052 0.00000 0.00178 0.00178 2.06093 R6 2.65370 0.00086 0.00000 0.00504 0.00504 2.65875 R7 2.05747 0.00046 0.00000 0.00204 0.00204 2.05952 R8 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R9 3.77321 -0.00027 0.00000 -0.04550 -0.04550 3.72771 R10 2.65372 0.00086 0.00000 0.00502 0.00502 2.65874 R11 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R12 2.05747 0.00046 0.00000 0.00204 0.00204 2.05952 R13 2.05915 0.00052 0.00000 0.00178 0.00178 2.06093 R14 2.65371 0.00086 0.00000 0.00504 0.00504 2.65875 R15 2.05747 0.00046 0.00000 0.00204 0.00204 2.05952 R16 2.05479 0.00050 0.00000 0.00223 0.00223 2.05703 A1 2.06360 -0.00007 0.00000 -0.00400 -0.00413 2.05947 A2 2.06949 0.00001 0.00000 -0.00453 -0.00461 2.06489 A3 1.79883 0.00008 0.00000 0.00849 0.00851 1.80734 A4 1.97110 -0.00009 0.00000 -0.00636 -0.00646 1.96464 A5 1.69499 0.00005 0.00000 0.00914 0.00915 1.70415 A6 1.77960 0.00009 0.00000 0.00639 0.00639 1.78599 A7 2.05611 -0.00006 0.00000 -0.00243 -0.00250 2.05361 A8 2.09812 0.00004 0.00000 -0.00382 -0.00395 2.09417 A9 2.05611 -0.00006 0.00000 -0.00242 -0.00249 2.05361 A10 2.06958 0.00002 0.00000 -0.00460 -0.00469 2.06489 A11 2.06356 -0.00007 0.00000 -0.00397 -0.00410 2.05946 A12 1.79870 0.00008 0.00000 0.00859 0.00861 1.80731 A13 1.97116 -0.00009 0.00000 -0.00642 -0.00651 1.96464 A14 1.77952 0.00009 0.00000 0.00648 0.00649 1.78601 A15 1.69503 0.00005 0.00000 0.00911 0.00912 1.70416 A16 1.79883 0.00008 0.00000 0.00849 0.00851 1.80734 A17 1.69496 0.00005 0.00000 0.00918 0.00919 1.70415 A18 1.77957 0.00009 0.00000 0.00643 0.00643 1.78600 A19 2.06359 -0.00007 0.00000 -0.00400 -0.00413 2.05946 A20 2.06950 0.00001 0.00000 -0.00454 -0.00462 2.06488 A21 1.97114 -0.00009 0.00000 -0.00640 -0.00649 1.96464 A22 2.05611 -0.00006 0.00000 -0.00242 -0.00249 2.05362 A23 2.09811 0.00004 0.00000 -0.00381 -0.00395 2.09417 A24 2.05610 -0.00006 0.00000 -0.00242 -0.00249 2.05361 A25 1.79870 0.00008 0.00000 0.00860 0.00862 1.80732 A26 1.77954 0.00009 0.00000 0.00646 0.00646 1.78600 A27 1.69507 0.00005 0.00000 0.00907 0.00908 1.70415 A28 2.06956 0.00002 0.00000 -0.00459 -0.00467 2.06489 A29 2.06355 -0.00007 0.00000 -0.00396 -0.00409 2.05946 A30 1.97115 -0.00009 0.00000 -0.00641 -0.00651 1.96465 D1 2.86302 -0.00002 0.00000 -0.00601 -0.00598 2.85704 D2 -0.68788 -0.00027 0.00000 -0.02975 -0.02970 -0.71758 D3 0.37136 0.00024 0.00000 0.02019 0.02016 0.39151 D4 3.10364 -0.00001 0.00000 -0.00354 -0.00356 3.10008 D5 -1.57705 0.00007 0.00000 0.00869 0.00868 -1.56836 D6 1.15523 -0.00019 0.00000 -0.01505 -0.01503 1.14020 D7 -0.94668 0.00012 0.00000 0.00320 0.00322 -0.94346 D8 1.16909 0.00008 0.00000 0.00456 0.00458 1.17367 D9 -3.10111 0.00003 0.00000 0.00207 0.00207 -3.09904 D10 1.16911 0.00008 0.00000 0.00455 0.00457 1.17368 D11 -2.99831 0.00005 0.00000 0.00590 0.00593 -2.99238 D12 -0.98533 -0.00001 0.00000 0.00341 0.00342 -0.98191 D13 -3.10112 0.00003 0.00000 0.00207 0.00208 -3.09904 D14 -0.98535 0.00000 0.00000 0.00343 0.00344 -0.98191 D15 1.02763 -0.00006 0.00000 0.00094 0.00093 1.02856 D16 -3.10377 0.00001 0.00000 0.00362 0.00364 -3.10013 D17 0.68756 0.00028 0.00000 0.03001 0.02996 0.71752 D18 -1.15551 0.00019 0.00000 0.01527 0.01526 -1.14025 D19 -0.37149 -0.00025 0.00000 -0.02012 -0.02008 -0.39157 D20 -2.86334 0.00002 0.00000 0.00627 0.00624 -2.85710 D21 1.57677 -0.00007 0.00000 -0.00846 -0.00846 1.56832 D22 0.94730 -0.00012 0.00000 -0.00371 -0.00373 0.94357 D23 3.10174 -0.00003 0.00000 -0.00258 -0.00258 3.09916 D24 -1.16842 -0.00009 0.00000 -0.00510 -0.00513 -1.17355 D25 3.10175 -0.00003 0.00000 -0.00259 -0.00259 3.09916 D26 -1.02700 0.00006 0.00000 -0.00145 -0.00144 -1.02844 D27 0.98602 0.00000 0.00000 -0.00398 -0.00399 0.98204 D28 -1.16843 -0.00009 0.00000 -0.00510 -0.00512 -1.17355 D29 0.98601 0.00000 0.00000 -0.00397 -0.00397 0.98204 D30 2.99904 -0.00005 0.00000 -0.00649 -0.00652 2.99251 D31 -1.57699 0.00007 0.00000 0.00864 0.00864 -1.56835 D32 1.15526 -0.00019 0.00000 -0.01507 -0.01506 1.14020 D33 2.86312 -0.00002 0.00000 -0.00610 -0.00607 2.85705 D34 -0.68782 -0.00028 0.00000 -0.02981 -0.02976 -0.71758 D35 0.37137 0.00024 0.00000 0.02019 0.02015 0.39153 D36 3.10362 -0.00001 0.00000 -0.00352 -0.00354 3.10008 D37 -1.15553 0.00019 0.00000 0.01529 0.01528 -1.14025 D38 -3.10380 0.00001 0.00000 0.00365 0.00367 -3.10013 D39 0.68758 0.00027 0.00000 0.02999 0.02994 0.71751 D40 1.57672 -0.00007 0.00000 -0.00842 -0.00841 1.56830 D41 -0.37156 -0.00024 0.00000 -0.02006 -0.02002 -0.39158 D42 -2.86336 0.00002 0.00000 0.00628 0.00625 -2.85711 Item Value Threshold Converged? Maximum Force 0.000857 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.022236 0.001800 NO RMS Displacement 0.005739 0.001200 NO Predicted change in Energy=-6.714501D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.955738 1.217680 -0.247297 2 6 0 1.429832 -0.001082 0.271697 3 1 0 0.826130 1.298223 -1.325080 4 1 0 1.313065 2.144383 0.201376 5 1 0 1.814393 -0.001423 1.292242 6 6 0 0.953850 -1.219063 -0.247402 7 1 0 1.309778 -2.146362 0.201152 8 1 0 0.824069 -1.299284 -1.325187 9 6 0 -0.953863 1.219141 0.247336 10 6 0 -1.429828 0.001133 -0.271715 11 1 0 -0.824139 1.299431 1.325124 12 1 0 -1.309769 2.146412 -0.201295 13 1 0 -1.814378 0.001425 -1.292264 14 6 0 -0.955720 -1.217601 0.247334 15 1 0 -1.313070 -2.144334 -0.201260 16 1 0 -0.826058 -1.298067 1.325116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406947 0.000000 3 H 1.088532 2.145308 0.000000 4 H 1.089848 2.149790 1.811949 0.000000 5 H 2.143287 1.090596 3.084821 2.458821 0.000000 6 C 2.436743 1.406947 2.741246 3.412214 2.143289 7 H 3.412218 2.149795 3.798482 4.290746 2.458837 8 H 2.741220 2.145301 2.597508 3.798467 3.084821 9 C 1.972623 2.677973 2.376368 2.448908 3.200757 10 C 2.677966 2.910834 2.807378 3.512947 3.601519 11 H 2.376374 2.807389 3.122015 2.558202 2.941965 12 H 2.448914 3.512957 2.558200 2.653565 4.074830 13 H 3.200746 3.601511 2.941946 4.074817 4.455071 14 C 3.135111 2.677941 3.460758 4.056159 3.200695 15 H 4.056198 3.512937 4.205989 5.044977 4.074757 16 H 3.460673 2.807295 4.061279 4.205841 2.941828 6 7 8 9 10 6 C 0.000000 7 H 1.089849 0.000000 8 H 1.088531 1.811951 0.000000 9 C 3.135120 4.056207 3.460684 0.000000 10 C 2.677945 3.512945 2.807301 1.406947 0.000000 11 H 3.460766 4.205997 4.061288 1.088532 2.145304 12 H 4.056171 5.044988 4.205855 1.089849 2.149790 13 H 3.200690 4.074756 2.941824 2.143289 1.090596 14 C 1.972618 2.448921 2.376372 2.436742 1.406947 15 H 2.448914 2.653539 2.558258 3.412218 2.149796 16 H 2.376368 2.558261 3.122023 2.741218 2.145303 11 12 13 14 15 11 H 0.000000 12 H 1.811951 0.000000 13 H 3.084820 2.458824 0.000000 14 C 2.741240 3.412213 2.143287 0.000000 15 H 3.798476 4.290747 2.458837 1.089849 0.000000 16 H 2.597499 3.798465 3.084823 1.088532 1.811953 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952846 1.218457 0.254333 2 6 0 -1.431791 0.000116 -0.261181 3 1 0 -0.815246 1.298865 1.331134 4 1 0 -1.312669 2.145477 -0.191685 5 1 0 -1.823847 0.000128 -1.278870 6 6 0 -0.953049 -1.218286 0.254383 7 1 0 -1.313062 -2.145269 -0.191557 8 1 0 -0.815413 -1.298643 1.331183 9 6 0 0.953066 1.218292 -0.254333 10 6 0 1.431790 -0.000136 0.261183 11 1 0 0.815487 1.298718 -1.331136 12 1 0 1.313057 2.145247 0.191684 13 1 0 1.823836 -0.000198 1.278877 14 6 0 0.952831 -1.218450 -0.254384 15 1 0 1.312675 -2.145500 0.191554 16 1 0 0.815177 -1.298781 -1.331185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155719 4.0607792 2.4562952 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5407342521 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 -0.001255 0.000069 Ang= -0.14 deg. 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 canonical form, NReq=19626819. 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) = -234.556981064 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194686 0.000158131 0.000020247 2 6 0.000191729 0.000000172 0.000054087 3 1 0.000031249 0.000028487 0.000018814 4 1 -0.000003628 -0.000020079 -0.000028560 5 1 -0.000060067 -0.000000130 -0.000033502 6 6 -0.000195272 -0.000156227 0.000020546 7 1 -0.000004731 0.000020147 -0.000027816 8 1 0.000031946 -0.000029710 0.000018438 9 6 0.000195036 0.000156985 -0.000020359 10 6 -0.000191448 -0.000000425 -0.000053964 11 1 -0.000030999 0.000028957 -0.000018958 12 1 0.000004207 -0.000020083 0.000028633 13 1 0.000059728 -0.000000026 0.000033662 14 6 0.000194890 -0.000156947 -0.000020495 15 1 0.000004474 0.000020305 0.000027985 16 1 -0.000032428 -0.000029558 -0.000018759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195272 RMS 0.000085975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169836 RMS 0.000043145 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 --- -0.03855 0.00490 0.00777 0.01001 0.01194 Eigenvalues --- 0.01537 0.02509 0.02617 0.03852 0.03973 Eigenvalues --- 0.04155 0.04305 0.05331 0.05407 0.05425 Eigenvalues --- 0.05600 0.05680 0.05844 0.06162 0.06820 Eigenvalues --- 0.06978 0.07272 0.08310 0.10873 0.11893 Eigenvalues --- 0.13747 0.14636 0.15257 0.37522 0.37939 Eigenvalues --- 0.37980 0.38168 0.38198 0.38301 0.38318 Eigenvalues --- 0.38521 0.38599 0.38671 0.38941 0.45588 Eigenvalues --- 0.49279 0.51431 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D38 D36 1 -0.56670 0.56670 0.11059 0.11050 0.11045 D4 D19 D41 D35 D3 1 0.11034 0.10718 0.10718 0.10709 0.10707 RFO step: Lambda0=3.114869473D-12 Lambda=-4.02620134D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133650 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65874 0.00017 0.00000 0.00104 0.00104 2.65978 R2 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R3 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R4 3.72772 -0.00010 0.00000 -0.00960 -0.00960 3.71812 R5 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R6 2.65875 0.00017 0.00000 0.00104 0.00104 2.65978 R7 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R8 2.05703 -0.00002 0.00000 0.00012 0.00012 2.05714 R9 3.72771 -0.00010 0.00000 -0.00959 -0.00959 3.71812 R10 2.65874 0.00017 0.00000 0.00104 0.00104 2.65978 R11 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R12 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R13 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R14 2.65875 0.00017 0.00000 0.00104 0.00104 2.65978 R15 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R16 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 A1 2.05947 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A2 2.06489 0.00002 0.00000 -0.00097 -0.00097 2.06392 A3 1.80734 -0.00001 0.00000 0.00141 0.00141 1.80876 A4 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A5 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A6 1.78599 0.00000 0.00000 0.00104 0.00104 1.78703 A7 2.05361 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A8 2.09417 0.00003 0.00000 -0.00060 -0.00060 2.09356 A9 2.05361 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A10 2.06489 0.00002 0.00000 -0.00097 -0.00098 2.06392 A11 2.05946 -0.00001 0.00000 -0.00059 -0.00059 2.05887 A12 1.80731 0.00000 0.00000 0.00144 0.00144 1.80876 A13 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A14 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A15 1.70416 0.00002 0.00000 0.00191 0.00191 1.70606 A16 1.80734 0.00000 0.00000 0.00142 0.00142 1.80876 A17 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A18 1.78600 0.00000 0.00000 0.00103 0.00104 1.78703 A19 2.05946 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A20 2.06488 0.00002 0.00000 -0.00097 -0.00097 2.06392 A21 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A22 2.05362 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A23 2.09417 0.00003 0.00000 -0.00060 -0.00060 2.09356 A24 2.05361 -0.00002 0.00000 -0.00048 -0.00049 2.05313 A25 1.80732 -0.00001 0.00000 0.00144 0.00144 1.80876 A26 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A27 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A28 2.06489 0.00002 0.00000 -0.00097 -0.00098 2.06392 A29 2.05946 -0.00001 0.00000 -0.00059 -0.00059 2.05887 A30 1.96465 -0.00002 0.00000 -0.00124 -0.00125 1.96340 D1 2.85704 0.00000 0.00000 -0.00142 -0.00142 2.85562 D2 -0.71758 -0.00002 0.00000 -0.00548 -0.00548 -0.72306 D3 0.39151 0.00002 0.00000 0.00330 0.00330 0.39481 D4 3.10008 0.00000 0.00000 -0.00076 -0.00076 3.09932 D5 -1.56836 0.00002 0.00000 0.00152 0.00152 -1.56684 D6 1.14020 0.00000 0.00000 -0.00253 -0.00253 1.13766 D7 -0.94346 0.00003 0.00000 0.00062 0.00062 -0.94285 D8 1.17367 0.00002 0.00000 0.00111 0.00111 1.17478 D9 -3.09904 0.00001 0.00000 0.00064 0.00064 -3.09840 D10 1.17368 0.00002 0.00000 0.00110 0.00110 1.17478 D11 -2.99238 0.00002 0.00000 0.00159 0.00159 -2.99078 D12 -0.98191 0.00001 0.00000 0.00113 0.00113 -0.98078 D13 -3.09904 0.00001 0.00000 0.00064 0.00064 -3.09840 D14 -0.98191 0.00001 0.00000 0.00113 0.00113 -0.98078 D15 1.02856 -0.00001 0.00000 0.00067 0.00067 1.02923 D16 -3.10013 0.00000 0.00000 0.00081 0.00081 -3.09932 D17 0.71752 0.00002 0.00000 0.00554 0.00554 0.72306 D18 -1.14025 0.00000 0.00000 0.00258 0.00258 -1.13766 D19 -0.39157 -0.00002 0.00000 -0.00325 -0.00325 -0.39481 D20 -2.85710 0.00000 0.00000 0.00149 0.00148 -2.85562 D21 1.56832 -0.00002 0.00000 -0.00147 -0.00147 1.56684 D22 0.94357 -0.00003 0.00000 -0.00073 -0.00073 0.94285 D23 3.09916 -0.00001 0.00000 -0.00076 -0.00076 3.09840 D24 -1.17355 -0.00002 0.00000 -0.00123 -0.00123 -1.17478 D25 3.09916 -0.00001 0.00000 -0.00076 -0.00076 3.09840 D26 -1.02844 0.00001 0.00000 -0.00079 -0.00079 -1.02923 D27 0.98204 -0.00001 0.00000 -0.00126 -0.00126 0.98078 D28 -1.17355 -0.00002 0.00000 -0.00123 -0.00123 -1.17478 D29 0.98204 -0.00001 0.00000 -0.00126 -0.00126 0.98078 D30 2.99251 -0.00002 0.00000 -0.00173 -0.00173 2.99078 D31 -1.56835 0.00002 0.00000 0.00151 0.00151 -1.56684 D32 1.14020 0.00000 0.00000 -0.00254 -0.00254 1.13767 D33 2.85705 0.00000 0.00000 -0.00143 -0.00143 2.85562 D34 -0.71758 -0.00002 0.00000 -0.00548 -0.00548 -0.72306 D35 0.39153 0.00002 0.00000 0.00329 0.00329 0.39482 D36 3.10008 0.00000 0.00000 -0.00076 -0.00076 3.09932 D37 -1.14025 0.00000 0.00000 0.00259 0.00259 -1.13766 D38 -3.10013 0.00000 0.00000 0.00081 0.00081 -3.09932 D39 0.71751 0.00002 0.00000 0.00555 0.00555 0.72306 D40 1.56830 -0.00002 0.00000 -0.00146 -0.00146 1.56684 D41 -0.39158 -0.00002 0.00000 -0.00324 -0.00324 -0.39481 D42 -2.85711 0.00000 0.00000 0.00150 0.00150 -2.85562 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004746 0.001800 NO RMS Displacement 0.001336 0.001200 NO Predicted change in Energy=-2.013068D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953231 1.217946 -0.246860 2 6 0 1.429344 -0.001066 0.271184 3 1 0 0.825477 1.299327 -1.324862 4 1 0 1.311781 2.144292 0.201660 5 1 0 1.813304 -0.001382 1.291894 6 6 0 0.951356 -1.219323 -0.246912 7 1 0 1.308483 -2.146238 0.201567 8 1 0 0.823480 -1.300459 -1.324918 9 6 0 -0.951352 1.219399 0.246898 10 6 0 -1.429341 0.001143 -0.271200 11 1 0 -0.823475 1.300535 1.324904 12 1 0 -1.308479 2.146315 -0.201581 13 1 0 -1.813300 0.001461 -1.291910 14 6 0 -0.953227 -1.217869 0.246844 15 1 0 -1.311777 -2.144215 -0.201676 16 1 0 -0.825474 -1.299250 1.324846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407496 0.000000 3 H 1.088592 2.145470 0.000000 4 H 1.089883 2.149701 1.811278 0.000000 5 H 2.143421 1.090539 3.084650 2.458466 0.000000 6 C 2.437269 1.407496 2.742520 3.412481 2.143422 7 H 3.412481 2.149702 3.799368 4.290531 2.458468 8 H 2.742519 2.145469 2.599787 3.799367 3.084650 9 C 1.967545 2.675414 2.373592 2.445249 3.197757 10 C 2.675415 2.909685 2.807078 3.511471 3.599724 11 H 2.373594 2.807078 3.120946 2.555958 2.940864 12 H 2.445251 3.511471 2.555957 2.651107 4.072911 13 H 3.197758 3.599724 2.940865 4.072911 4.452899 14 C 3.132335 2.675416 3.459815 4.054187 3.197760 15 H 4.054186 3.511471 4.205637 5.043513 4.072913 16 H 3.459816 2.807079 4.061920 4.205637 2.940867 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088592 1.811278 0.000000 9 C 3.132333 4.054186 3.459815 0.000000 10 C 2.675414 3.511472 2.807079 1.407496 0.000000 11 H 3.459814 4.205636 4.061920 1.088592 2.145469 12 H 4.054186 5.043514 4.205638 1.089883 2.149701 13 H 3.197758 4.072912 2.940866 2.143422 1.090539 14 C 1.967545 2.445251 2.373593 2.437269 1.407496 15 H 2.445249 2.651108 2.555957 3.412481 2.149702 16 H 2.373591 2.555957 3.120946 2.742520 2.145470 11 12 13 14 15 11 H 0.000000 12 H 1.811278 0.000000 13 H 3.084650 2.458467 0.000000 14 C 2.742519 3.412481 2.143421 0.000000 15 H 3.799367 4.290531 2.458467 1.089883 0.000000 16 H 2.599786 3.799367 3.084650 1.088592 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950378 1.218623 0.254201 2 6 0 -1.431388 -0.000017 -0.260183 3 1 0 -0.814270 1.299884 1.331189 4 1 0 -1.311669 2.145250 -0.191532 5 1 0 -1.823192 -0.000020 -1.277908 6 6 0 -0.950348 -1.218646 0.254200 7 1 0 -1.311618 -2.145281 -0.191532 8 1 0 -0.814240 -1.299903 1.331189 9 6 0 0.950348 1.218646 -0.254201 10 6 0 1.431388 0.000017 0.260183 11 1 0 0.814240 1.299902 -1.331190 12 1 0 1.311618 2.145281 0.191530 13 1 0 1.823192 0.000022 1.277908 14 6 0 0.950379 -1.218623 -0.254200 15 1 0 1.311669 -2.145250 0.191533 16 1 0 0.814271 -1.299884 -1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147764 4.0709092 2.4592550 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6276794302 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000234 -0.000050 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.556983030 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001822 0.000025234 -0.000013913 2 6 0.000016266 -0.000000344 0.000034505 3 1 0.000004328 -0.000000364 0.000007394 4 1 -0.000002239 -0.000006027 0.000000957 5 1 -0.000005180 -0.000000088 -0.000007528 6 6 -0.000001288 -0.000024703 -0.000014071 7 1 -0.000002377 0.000006064 0.000001020 8 1 0.000004163 0.000000267 0.000007537 9 6 0.000001219 0.000024884 0.000014098 10 6 -0.000016248 0.000000069 -0.000034489 11 1 -0.000004164 -0.000000285 -0.000007576 12 1 0.000002404 -0.000006058 -0.000001001 13 1 0.000005168 0.000000036 0.000007530 14 6 0.000001868 -0.000025140 0.000013969 15 1 0.000002251 0.000006109 -0.000000952 16 1 -0.000004349 0.000000347 -0.000007480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034505 RMS 0.000011937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022486 RMS 0.000005459 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 --- -0.03855 0.00490 0.00787 0.01006 0.01194 Eigenvalues --- 0.01538 0.02509 0.02616 0.03852 0.03973 Eigenvalues --- 0.04155 0.04305 0.05330 0.05406 0.05423 Eigenvalues --- 0.05600 0.05679 0.05843 0.06158 0.06819 Eigenvalues --- 0.06977 0.07272 0.08302 0.10872 0.11888 Eigenvalues --- 0.13744 0.14634 0.15255 0.37521 0.37939 Eigenvalues --- 0.37964 0.38168 0.38198 0.38300 0.38318 Eigenvalues --- 0.38512 0.38599 0.38671 0.38941 0.45587 Eigenvalues --- 0.49279 0.51444 Eigenvectors required to have negative eigenvalues: R9 R4 D16 D38 D36 1 0.56677 -0.56676 0.11046 0.11037 0.11032 D4 D19 D41 D35 D3 1 0.11022 0.10703 0.10702 0.10694 0.10692 RFO step: Lambda0=6.467049118D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R2 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R3 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R4 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R5 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R6 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R7 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R8 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R9 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R10 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R11 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R12 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R13 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R14 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R15 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A2 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A3 1.80876 0.00000 0.00000 -0.00001 -0.00001 1.80874 A4 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A5 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A6 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A7 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A8 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A9 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A10 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A11 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A15 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A16 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A17 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A18 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A19 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A20 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A21 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A22 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A23 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A24 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A25 1.80876 0.00000 0.00000 -0.00001 -0.00001 1.80874 A26 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A27 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A28 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A29 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D2 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D3 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D4 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D5 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D6 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D7 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94286 D8 1.17478 0.00000 0.00000 -0.00001 -0.00001 1.17476 D9 -3.09840 0.00000 0.00000 0.00001 0.00001 -3.09840 D10 1.17478 0.00000 0.00000 -0.00001 -0.00001 1.17476 D11 -2.99078 0.00000 0.00000 -0.00001 -0.00001 -2.99079 D12 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D13 -3.09840 0.00000 0.00000 0.00001 0.00001 -3.09840 D14 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D15 1.02923 0.00000 0.00000 0.00003 0.00003 1.02925 D16 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D17 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D18 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D19 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39476 D20 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D21 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D22 0.94285 0.00000 0.00000 0.00002 0.00002 0.94286 D23 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D24 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D25 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D26 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02926 D27 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D28 -1.17478 0.00000 0.00000 0.00001 0.00001 -1.17476 D29 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D30 2.99078 0.00000 0.00000 0.00001 0.00001 2.99079 D31 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D32 1.13767 0.00000 0.00000 0.00003 0.00003 1.13770 D33 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D34 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D35 0.39482 0.00000 0.00000 -0.00006 -0.00006 0.39476 D36 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D37 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D38 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D39 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D40 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D41 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D42 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.411793D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0899 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9675 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0905 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4075 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4075 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(10,14) 1.4075 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.9646 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2537 -DE/DX = 0.0 ! ! A3 A(2,1,9) 103.6341 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.4945 -DE/DX = 0.0 ! ! A5 A(3,1,9) 97.7501 -DE/DX = 0.0 ! ! A6 A(4,1,9) 102.3892 -DE/DX = 0.0 ! ! A7 A(1,2,5) 117.6354 -DE/DX = 0.0 ! ! A8 A(1,2,6) 119.9524 -DE/DX = 0.0 ! ! A9 A(5,2,6) 117.6355 -DE/DX = 0.0 ! ! A10 A(2,6,7) 118.2537 -DE/DX = 0.0 ! ! A11 A(2,6,8) 117.9644 -DE/DX = 0.0 ! ! A12 A(2,6,14) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,14) 102.3893 -DE/DX = 0.0 ! ! A15 A(8,6,14) 97.7502 -DE/DX = 0.0 ! ! A16 A(1,9,10) 103.6341 -DE/DX = 0.0 ! ! A17 A(1,9,11) 97.7502 -DE/DX = 0.0 ! ! A18 A(1,9,12) 102.3893 -DE/DX = 0.0 ! ! A19 A(10,9,11) 117.9644 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2537 -DE/DX = 0.0 ! ! A21 A(11,9,12) 112.4945 -DE/DX = 0.0 ! ! A22 A(9,10,13) 117.6355 -DE/DX = 0.0 ! ! A23 A(9,10,14) 119.9524 -DE/DX = 0.0 ! ! A24 A(13,10,14) 117.6354 -DE/DX = 0.0 ! ! A25 A(6,14,10) 103.6341 -DE/DX = 0.0 ! ! A26 A(6,14,15) 102.3892 -DE/DX = 0.0 ! ! A27 A(6,14,16) 97.7501 -DE/DX = 0.0 ! ! A28 A(10,14,15) 118.2538 -DE/DX = 0.0 ! ! A29 A(10,14,16) 117.9645 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 163.6148 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -41.4283 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 22.621 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 177.5779 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -89.7735 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 65.1834 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -54.0212 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 67.3098 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.5254 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 67.3098 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -171.3592 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -56.1944 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.5253 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -56.1944 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 58.9704 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) -177.5781 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) 41.4284 -DE/DX = 0.0 ! ! D18 D(1,2,6,14) -65.1834 -DE/DX = 0.0 ! ! D19 D(5,2,6,7) -22.6212 -DE/DX = 0.0 ! ! D20 D(5,2,6,8) -163.6147 -DE/DX = 0.0 ! ! D21 D(5,2,6,14) 89.7735 -DE/DX = 0.0 ! ! D22 D(2,6,14,10) 54.0211 -DE/DX = 0.0 ! ! D23 D(2,6,14,15) 177.5253 -DE/DX = 0.0 ! ! D24 D(2,6,14,16) -67.3099 -DE/DX = 0.0 ! ! D25 D(7,6,14,10) 177.5253 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -58.9705 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.1943 -DE/DX = 0.0 ! ! D28 D(8,6,14,10) -67.3098 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.1944 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 171.3592 -DE/DX = 0.0 ! ! D31 D(1,9,10,13) -89.7734 -DE/DX = 0.0 ! ! D32 D(1,9,10,14) 65.1834 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) 163.6148 -DE/DX = 0.0 ! ! D34 D(11,9,10,14) -41.4284 -DE/DX = 0.0 ! ! D35 D(12,9,10,13) 22.6212 -DE/DX = 0.0 ! ! D36 D(12,9,10,14) 177.5781 -DE/DX = 0.0 ! ! D37 D(9,10,14,6) -65.1834 -DE/DX = 0.0 ! ! D38 D(9,10,14,15) -177.5779 -DE/DX = 0.0 ! ! D39 D(9,10,14,16) 41.4283 -DE/DX = 0.0 ! ! D40 D(13,10,14,6) 89.7735 -DE/DX = 0.0 ! ! D41 D(13,10,14,15) -22.621 -DE/DX = 0.0 ! ! D42 D(13,10,14,16) -163.6148 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953231 1.217946 -0.246860 2 6 0 1.429344 -0.001066 0.271184 3 1 0 0.825477 1.299327 -1.324862 4 1 0 1.311781 2.144292 0.201660 5 1 0 1.813304 -0.001382 1.291894 6 6 0 0.951356 -1.219323 -0.246912 7 1 0 1.308483 -2.146238 0.201567 8 1 0 0.823480 -1.300459 -1.324918 9 6 0 -0.951352 1.219399 0.246898 10 6 0 -1.429341 0.001143 -0.271200 11 1 0 -0.823475 1.300535 1.324904 12 1 0 -1.308479 2.146315 -0.201581 13 1 0 -1.813300 0.001461 -1.291910 14 6 0 -0.953227 -1.217869 0.246844 15 1 0 -1.311777 -2.144215 -0.201676 16 1 0 -0.825474 -1.299250 1.324846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407496 0.000000 3 H 1.088592 2.145470 0.000000 4 H 1.089883 2.149701 1.811278 0.000000 5 H 2.143421 1.090539 3.084650 2.458466 0.000000 6 C 2.437269 1.407496 2.742520 3.412481 2.143422 7 H 3.412481 2.149702 3.799368 4.290531 2.458468 8 H 2.742519 2.145469 2.599787 3.799367 3.084650 9 C 1.967545 2.675414 2.373592 2.445249 3.197757 10 C 2.675415 2.909685 2.807078 3.511471 3.599724 11 H 2.373594 2.807078 3.120946 2.555958 2.940864 12 H 2.445251 3.511471 2.555957 2.651107 4.072911 13 H 3.197758 3.599724 2.940865 4.072911 4.452899 14 C 3.132335 2.675416 3.459815 4.054187 3.197760 15 H 4.054186 3.511471 4.205637 5.043513 4.072913 16 H 3.459816 2.807079 4.061920 4.205637 2.940867 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088592 1.811278 0.000000 9 C 3.132333 4.054186 3.459815 0.000000 10 C 2.675414 3.511472 2.807079 1.407496 0.000000 11 H 3.459814 4.205636 4.061920 1.088592 2.145469 12 H 4.054186 5.043514 4.205638 1.089883 2.149701 13 H 3.197758 4.072912 2.940866 2.143422 1.090539 14 C 1.967545 2.445251 2.373593 2.437269 1.407496 15 H 2.445249 2.651108 2.555957 3.412481 2.149702 16 H 2.373591 2.555957 3.120946 2.742520 2.145470 11 12 13 14 15 11 H 0.000000 12 H 1.811278 0.000000 13 H 3.084650 2.458467 0.000000 14 C 2.742519 3.412481 2.143421 0.000000 15 H 3.799367 4.290531 2.458467 1.089883 0.000000 16 H 2.599786 3.799367 3.084650 1.088592 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950378 1.218623 0.254201 2 6 0 -1.431388 -0.000017 -0.260183 3 1 0 -0.814270 1.299884 1.331189 4 1 0 -1.311669 2.145250 -0.191532 5 1 0 -1.823192 -0.000020 -1.277908 6 6 0 -0.950348 -1.218646 0.254200 7 1 0 -1.311618 -2.145281 -0.191532 8 1 0 -0.814240 -1.299903 1.331189 9 6 0 0.950348 1.218646 -0.254201 10 6 0 1.431388 0.000017 0.260183 11 1 0 0.814240 1.299902 -1.331190 12 1 0 1.311618 2.145281 0.191530 13 1 0 1.823192 0.000022 1.277908 14 6 0 0.950379 -1.218623 -0.254200 15 1 0 1.311669 -2.145250 0.191533 16 1 0 0.814271 -1.299884 -1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147764 4.0709092 2.4592550 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04006 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092113 0.552866 0.375396 0.359563 -0.053272 -0.047609 2 C 0.552866 4.831592 -0.033089 -0.028095 0.377856 0.552865 3 H 0.375396 -0.033089 0.575623 -0.041723 0.005619 -0.008052 4 H 0.359563 -0.028095 -0.041723 0.577363 -0.007270 0.005478 5 H -0.053272 0.377856 0.005619 -0.007270 0.616932 -0.053272 6 C -0.047609 0.552865 -0.008052 0.005478 -0.053272 5.092114 7 H 0.005478 -0.028095 -0.000122 -0.000204 -0.007270 0.359563 8 H -0.008052 -0.033089 0.004809 -0.000122 0.005619 0.375396 9 C 0.148781 -0.040063 -0.023416 -0.009392 -0.001121 -0.021657 10 C -0.040063 -0.055274 -0.007663 0.002172 -0.000547 -0.040063 11 H -0.023416 -0.007663 0.002412 -0.002091 0.001524 -0.000150 12 H -0.009392 0.002172 -0.002091 -0.000788 -0.000048 0.000565 13 H -0.001121 -0.000547 0.001524 -0.000048 0.000027 -0.001121 14 C -0.021657 -0.040063 -0.000150 0.000565 -0.001121 0.148781 15 H 0.000565 0.002172 -0.000044 -0.000002 -0.000048 -0.009392 16 H -0.000150 -0.007663 0.000066 -0.000044 0.001524 -0.023416 7 8 9 10 11 12 1 C 0.005478 -0.008052 0.148781 -0.040063 -0.023416 -0.009392 2 C -0.028095 -0.033089 -0.040063 -0.055274 -0.007663 0.002172 3 H -0.000122 0.004809 -0.023416 -0.007663 0.002412 -0.002091 4 H -0.000204 -0.000122 -0.009392 0.002172 -0.002091 -0.000788 5 H -0.007270 0.005619 -0.001121 -0.000547 0.001524 -0.000048 6 C 0.359563 0.375396 -0.021657 -0.040063 -0.000150 0.000565 7 H 0.577363 -0.041723 0.000565 0.002172 -0.000044 -0.000002 8 H -0.041723 0.575624 -0.000150 -0.007663 0.000066 -0.000044 9 C 0.000565 -0.000150 5.092114 0.552866 0.375396 0.359563 10 C 0.002172 -0.007663 0.552866 4.831592 -0.033089 -0.028095 11 H -0.000044 0.000066 0.375396 -0.033089 0.575624 -0.041723 12 H -0.000002 -0.000044 0.359563 -0.028095 -0.041723 0.577363 13 H -0.000048 0.001524 -0.053272 0.377856 0.005619 -0.007270 14 C -0.009392 -0.023416 -0.047609 0.552866 -0.008052 0.005478 15 H -0.000788 -0.002091 0.005478 -0.028095 -0.000122 -0.000204 16 H -0.002091 0.002412 -0.008052 -0.033089 0.004809 -0.000122 13 14 15 16 1 C -0.001121 -0.021657 0.000565 -0.000150 2 C -0.000547 -0.040063 0.002172 -0.007663 3 H 0.001524 -0.000150 -0.000044 0.000066 4 H -0.000048 0.000565 -0.000002 -0.000044 5 H 0.000027 -0.001121 -0.000048 0.001524 6 C -0.001121 0.148781 -0.009392 -0.023416 7 H -0.000048 -0.009392 -0.000788 -0.002091 8 H 0.001524 -0.023416 -0.002091 0.002412 9 C -0.053272 -0.047609 0.005478 -0.008052 10 C 0.377856 0.552866 -0.028095 -0.033089 11 H 0.005619 -0.008052 -0.000122 0.004809 12 H -0.007270 0.005478 -0.000204 -0.000122 13 H 0.616932 -0.053272 -0.007270 0.005619 14 C -0.053272 5.092113 0.359563 0.375396 15 H -0.007270 0.359563 0.577363 -0.041723 16 H 0.005619 0.375396 -0.041723 0.575623 Mulliken charges: 1 1 C -0.330029 2 C -0.045884 3 H 0.150901 4 H 0.144637 5 H 0.114868 6 C -0.330029 7 H 0.144637 8 H 0.150900 9 C -0.330029 10 C -0.045884 11 H 0.150900 12 H 0.144637 13 H 0.114868 14 C -0.330029 15 H 0.144637 16 H 0.150901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034491 2 C 0.068983 6 C -0.034492 9 C -0.034492 10 C 0.068984 14 C -0.034492 Electronic spatial extent (au): = 571.0626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= -0.0001 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= -0.0001 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0145 YYYY= -319.8183 ZZZZ= -91.2957 XXXY= -0.0006 XXXZ= 10.2054 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4068 XXZZ= -73.1124 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306276794302D+02 E-N=-1.003390505863D+03 KE= 2.321956819760D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP64|FTS|RB3LYP|6-31G(d)|C6H10|AMS111|26-N ov-2013|0||# opt=(calcfc,ts) rb3lyp/6-31g(d) geom=connectivity genchk| |Chair TS ReOpt||0,1|C,0.9532305803,1.2179458746,-0.2468600205|C,1.429 3443333,-0.0010659842,0.2711841714|H,0.825476522,1.2993267191,-1.32486 22606|H,1.3117805267,2.14429182,0.2016601002|H,1.8133042147,-0.0013820 674,1.2918944523|C,0.9513558984,-1.2193227045,-0.2469120253|H,1.308483 0854,-2.1462380339,0.2015670631|H,0.8234798861,-1.3004591485,-1.324918 443|C,-0.951352061,1.219399096,0.2468975542|C,-1.4293405722,0.00114318 17,-0.2711996365|H,-0.8234753067,1.3005348679,1.3249039857|H,-1.308479 4278,2.1463147531,-0.2015807793|H,-1.8133001255,0.0014605757,-1.291910 0274|C,-0.9532270027,-1.2178693306,0.2468439381|H,-1.3117768693,-2.144 2152846,-0.2016764684|H,-0.8254736815,-1.2992503342,1.3248463959||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-234.556983|RMSD=5.567e-009|RMSF=1.1 94e-005|Dipole=-0.0000002,0.0000002,0.|Quadrupole=-3.2150929,1.9222793 ,1.2928136,0.003923,1.2074364,-0.0009146|PG=C01 [X(C6H10)]||@ UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 5 minutes 48.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 20:48:54 2013.