Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1564. 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\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\chair TS_ Berny.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.34931 -3.439 -1.30952 C -2.02246 -3.0931 -1.52923 H -4.13529 -2.71203 -1.37539 H -3.62756 -4.4473 -1.06425 C -0.96009 -3.9847 -1.45963 H -1.80342 -2.06769 -1.77065 H 0.04898 -3.66773 -1.63827 H -1.11835 -5.02041 -1.22188 C -0.76903 -3.69108 0.7123 C -2.10009 -4.02084 0.93136 H 0.00841 -4.42684 0.78185 H -0.4783 -2.68599 0.46833 C -3.15204 -3.11738 0.85658 H -2.33161 -5.04337 1.17332 H -4.16499 -3.42212 1.03452 H -2.98099 -2.08347 0.61986 Add virtual bond connecting atoms C9 and C5 Dist= 4.16D+00. Add virtual bond connecting atoms C13 and C1 Dist= 4.15D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3887 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0727 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0744 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.1987 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3887 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.076 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0727 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0744 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.2 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3887 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0727 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0744 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.3887 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.076 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0727 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0744 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4389 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1547 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 91.9318 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 117.4063 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 91.5529 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 86.3083 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 124.2705 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 117.8647 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 117.8647 calculate D2E/DX2 analytically ! ! A10 A(2,5,7) 121.4389 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 121.1547 calculate D2E/DX2 analytically ! ! A12 A(2,5,9) 91.7324 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 117.4063 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 92.4804 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 85.5835 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 92.3382 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 92.0287 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 85.6512 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 121.4389 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 121.1547 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 117.4063 calculate D2E/DX2 analytically ! ! A22 A(9,10,13) 124.2705 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 117.8647 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 117.8647 calculate D2E/DX2 analytically ! ! A25 A(1,13,10) 91.4814 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 92.1288 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 86.4446 calculate D2E/DX2 analytically ! ! A28 A(10,13,15) 121.4389 calculate D2E/DX2 analytically ! ! A29 A(10,13,16) 121.1547 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 117.4063 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -179.9864 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -0.0857 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 0.1566 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -179.9427 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,5) 87.0099 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,6) -93.0894 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,10) -56.3176 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) -177.857 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) 64.8079 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,10) -177.8508 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) 60.6098 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) -56.7252 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,10) 64.7832 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) -56.7563 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) -174.0913 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,7) 179.9865 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,8) -0.1572 calculate D2E/DX2 analytically ! ! D18 D(1,2,5,9) -86.0433 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,7) 0.0858 calculate D2E/DX2 analytically ! ! D20 D(6,2,5,8) 179.942 calculate D2E/DX2 analytically ! ! D21 D(6,2,5,9) 94.0559 calculate D2E/DX2 analytically ! ! D22 D(2,5,9,10) 54.9088 calculate D2E/DX2 analytically ! ! D23 D(2,5,9,11) 176.4961 calculate D2E/DX2 analytically ! ! D24 D(2,5,9,12) -66.167 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,10) 176.4847 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) -61.928 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) 55.4089 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,10) -66.2086 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,11) 55.3788 calculate D2E/DX2 analytically ! ! D30 D(8,5,9,12) 172.7157 calculate D2E/DX2 analytically ! ! D31 D(5,9,10,13) -86.1742 calculate D2E/DX2 analytically ! ! D32 D(5,9,10,14) 93.7266 calculate D2E/DX2 analytically ! ! D33 D(11,9,10,13) -179.9864 calculate D2E/DX2 analytically ! ! D34 D(11,9,10,14) -0.0857 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,13) 0.1566 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,14) -179.9427 calculate D2E/DX2 analytically ! ! D37 D(9,10,13,1) 86.5835 calculate D2E/DX2 analytically ! ! D38 D(9,10,13,15) 179.9865 calculate D2E/DX2 analytically ! ! D39 D(9,10,13,16) -0.1572 calculate D2E/DX2 analytically ! ! D40 D(14,10,13,1) -93.3173 calculate D2E/DX2 analytically ! ! D41 D(14,10,13,15) 0.0858 calculate D2E/DX2 analytically ! ! D42 D(14,10,13,16) 179.942 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -3.349307 -3.438998 -1.309523 2 6 0 -2.022461 -3.093099 -1.529234 3 1 0 -4.135293 -2.712026 -1.375390 4 1 0 -3.627560 -4.447299 -1.064253 5 6 0 -0.960089 -3.984703 -1.459626 6 1 0 -1.803420 -2.067686 -1.770649 7 1 0 0.048977 -3.667727 -1.638266 8 1 0 -1.118348 -5.020409 -1.221884 9 6 0 -0.769029 -3.691076 0.712304 10 6 0 -2.100085 -4.020836 0.931363 11 1 0 0.008409 -4.426844 0.781847 12 1 0 -0.478301 -2.685986 0.468330 13 6 0 -3.152040 -3.117378 0.856580 14 1 0 -2.331607 -5.043374 1.173323 15 1 0 -4.164992 -3.422119 1.034521 16 1 0 -2.980993 -2.083472 0.619862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388682 0.000000 3 H 1.072661 2.152427 0.000000 4 H 1.074361 2.150908 1.834603 0.000000 5 C 2.455338 1.388682 3.421801 2.736004 0.000000 6 H 2.117286 1.075979 2.451334 3.080428 2.117286 7 H 3.421801 2.152427 4.300068 3.801861 1.072661 8 H 2.736004 2.150909 3.801862 2.578653 1.074361 9 C 3.287729 2.636884 4.080287 3.449526 2.200000 10 C 2.630715 2.630828 3.343077 2.549026 2.649099 11 H 4.077244 3.353268 4.976398 4.077839 2.481467 12 H 3.459835 2.557427 4.095555 3.920315 2.373984 13 C 2.198717 2.639819 2.472405 2.384200 3.304801 14 H 3.126381 3.347082 3.896717 2.653591 3.151867 15 H 2.481969 3.357310 2.512526 2.396806 4.099838 16 H 2.386552 2.560613 2.389251 2.973544 3.467420 6 7 8 9 10 6 H 0.000000 7 H 2.451333 0.000000 8 H 3.080428 1.834603 0.000000 9 C 3.141721 2.488947 2.372811 0.000000 10 C 3.347188 3.368404 2.568935 1.388682 0.000000 11 H 3.919641 2.536701 2.374202 1.072661 2.152427 12 H 2.674184 2.383187 2.952290 1.074361 2.150908 13 C 3.134160 4.095565 3.475262 2.455338 1.388682 14 H 4.219084 3.932508 2.685059 2.117286 1.075979 15 H 3.909026 4.996163 4.114357 3.421801 2.152427 16 H 2.664858 4.097526 3.935362 2.736004 2.150909 11 12 13 14 15 11 H 0.000000 12 H 1.834603 0.000000 13 C 3.421801 2.736004 0.000000 14 H 2.451334 3.080428 2.117286 0.000000 15 H 4.300068 3.801861 1.072661 2.451333 0.000000 16 H 3.801862 2.578653 1.074361 3.080428 1.834603 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 0.967206 -1.297689 -0.283134 2 6 0 -0.272412 -1.240656 0.340190 3 1 0 1.835520 -1.662025 0.230571 4 1 0 1.093245 -0.975460 -1.300255 5 6 0 -1.433050 -0.780753 -0.267959 6 1 0 -0.338209 -1.576117 1.360420 7 1 0 -2.368083 -0.756704 0.257148 8 1 0 -1.427557 -0.432551 -1.284314 9 6 0 -0.968782 1.301615 0.268885 10 6 0 0.277861 1.240468 -0.339867 11 1 0 -1.829817 1.668755 -0.254975 12 1 0 -1.106866 0.984132 1.285935 13 6 0 1.429670 0.776307 0.281687 14 1 0 0.356138 1.572996 -1.360176 15 1 0 2.370626 0.748776 -0.232554 16 1 0 1.412046 0.432451 1.299383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4047619 4.0807861 2.4724009 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0689761694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724673. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.576502495 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4701014. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-02 7.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-03 2.28D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.71D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-07 8.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-09 7.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-11 6.09D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-14 3.33D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 304 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17100 -11.17067 -11.16994 -11.15514 Alpha occ. eigenvalues -- -11.15474 -1.09825 -1.02741 -0.95300 -0.87157 Alpha occ. eigenvalues -- -0.76314 -0.75421 -0.65485 -0.63850 -0.61563 Alpha occ. eigenvalues -- -0.58132 -0.54080 -0.51804 -0.50317 -0.49924 Alpha occ. eigenvalues -- -0.48116 -0.29449 -0.28017 Alpha virt. eigenvalues -- 0.13656 0.18718 0.26906 0.27745 0.28286 Alpha virt. eigenvalues -- 0.29401 0.33221 0.34473 0.37028 0.37165 Alpha virt. eigenvalues -- 0.38550 0.39107 0.42297 0.52865 0.55732 Alpha virt. eigenvalues -- 0.57586 0.60735 0.89338 0.89464 0.91403 Alpha virt. eigenvalues -- 0.93977 0.96770 1.00474 1.03665 1.05390 Alpha virt. eigenvalues -- 1.06013 1.08698 1.12362 1.15751 1.18189 Alpha virt. eigenvalues -- 1.22577 1.29188 1.30985 1.32142 1.34604 Alpha virt. eigenvalues -- 1.35879 1.37138 1.41825 1.42335 1.42890 Alpha virt. eigenvalues -- 1.48772 1.55386 1.61490 1.64161 1.72095 Alpha virt. eigenvalues -- 1.78015 1.83207 2.14933 2.16428 2.27020 Alpha virt. eigenvalues -- 2.75072 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.356227 0.455177 0.391902 0.399822 -0.093664 -0.038636 2 C 0.455177 5.333443 -0.046508 -0.050180 0.455880 0.404580 3 H 0.391902 -0.046508 0.455143 -0.020580 0.002360 -0.001297 4 H 0.399822 -0.050180 -0.020580 0.457278 0.001714 0.001833 5 C -0.093664 0.455880 0.002360 0.001714 5.353551 -0.038596 6 H -0.038636 0.404580 -0.001297 0.001833 -0.038596 0.454259 7 H 0.002360 -0.046580 -0.000045 0.000007 0.391993 -0.001301 8 H 0.001739 -0.050231 0.000006 0.001354 0.399894 0.001831 9 C -0.015276 -0.053646 0.000086 0.000477 0.046122 0.000377 10 C -0.054647 -0.087981 0.000921 -0.005170 -0.051994 0.000677 11 H 0.000086 0.000932 0.000000 -0.000002 -0.005741 -0.000007 12 H 0.000468 -0.005212 -0.000002 0.000016 -0.015180 0.000577 13 C 0.047832 -0.053059 -0.005854 -0.015018 -0.014457 0.000322 14 H 0.000327 0.000670 -0.000007 0.000606 0.000377 0.000004 15 H -0.005699 0.000932 -0.000595 -0.000638 0.000076 -0.000007 16 H -0.014869 -0.004971 -0.000679 0.001082 0.000444 0.000607 7 8 9 10 11 12 1 C 0.002360 0.001739 -0.015276 -0.054647 0.000086 0.000468 2 C -0.046580 -0.050231 -0.053646 -0.087981 0.000932 -0.005212 3 H -0.000045 0.000006 0.000086 0.000921 0.000000 -0.000002 4 H 0.000007 0.001354 0.000477 -0.005170 -0.000002 0.000016 5 C 0.391993 0.399894 0.046122 -0.051994 -0.005741 -0.015180 6 H -0.001301 0.001831 0.000377 0.000677 -0.000007 0.000577 7 H 0.455542 -0.020642 -0.005546 0.000937 -0.000541 -0.000704 8 H -0.020642 0.456984 -0.015058 -0.004943 -0.000748 0.001101 9 C -0.005546 -0.015058 5.355932 0.456381 0.392132 0.400147 10 C 0.000937 -0.004943 0.456381 5.333196 -0.046536 -0.050279 11 H -0.000541 -0.000748 0.392132 -0.046536 0.455669 -0.020615 12 H -0.000704 0.001101 0.400147 -0.050279 -0.020615 0.457479 13 C 0.000075 0.000443 -0.093706 0.454722 0.002362 0.001738 14 H -0.000007 0.000578 -0.038530 0.404625 -0.001306 0.001833 15 H 0.000000 -0.000002 0.002360 -0.046471 -0.000045 0.000006 16 H -0.000002 0.000016 0.001726 -0.050077 0.000006 0.001357 13 14 15 16 1 C 0.047832 0.000327 -0.005699 -0.014869 2 C -0.053059 0.000670 0.000932 -0.004971 3 H -0.005854 -0.000007 -0.000595 -0.000679 4 H -0.015018 0.000606 -0.000638 0.001082 5 C -0.014457 0.000377 0.000076 0.000444 6 H 0.000322 0.000004 -0.000007 0.000607 7 H 0.000075 -0.000007 0.000000 -0.000002 8 H 0.000443 0.000578 -0.000002 0.000016 9 C -0.093706 -0.038530 0.002360 0.001726 10 C 0.454722 0.404625 -0.046471 -0.050077 11 H 0.002362 -0.001306 -0.000045 0.000006 12 H 0.001738 0.001833 0.000006 0.001357 13 C 5.354191 -0.038743 0.391751 0.399574 14 H -0.038743 0.454389 -0.001293 0.001832 15 H 0.391751 -0.001293 0.454944 -0.020581 16 H 0.399574 0.001832 -0.020581 0.456833 Mulliken charges: 1 1 C -0.433150 2 C -0.253248 3 H 0.225147 4 H 0.227400 5 C -0.432779 6 H 0.214777 7 H 0.224453 8 H 0.227678 9 C -0.433978 10 C -0.253359 11 H 0.224353 12 H 0.227270 13 C -0.432174 14 H 0.214646 15 H 0.225261 16 H 0.227702 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019397 2 C -0.038470 5 C 0.019353 9 C 0.017645 10 C -0.038713 13 C 0.020789 APT charges: 1 1 C -0.832314 2 C -0.507475 3 H 0.513301 4 H 0.338708 5 C -0.833764 6 H 0.467149 7 H 0.515861 8 H 0.338871 9 C -0.836320 10 C -0.506814 11 H 0.513986 12 H 0.338920 13 C -0.832789 14 H 0.466927 15 H 0.515872 16 H 0.339880 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019696 2 C -0.040326 5 C 0.020968 9 C 0.016587 10 C -0.039887 13 C 0.022962 Electronic spatial extent (au): = 570.5663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0255 Y= -0.0039 Z= 0.0026 Tot= 0.0259 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4744 YY= -46.1538 ZZ= -36.6476 XY= -2.3921 XZ= -0.5889 YZ= -2.7740 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9509 YY= -6.7285 ZZ= 2.7776 XY= -2.3921 XZ= -0.5889 YZ= -2.7740 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1160 YYY= -0.0277 ZZZ= 0.0099 XYY= 0.0463 XXY= 0.0113 XXZ= 0.0198 XZZ= -0.0067 YZZ= 0.0092 YYZ= -0.0056 XYZ= 0.0351 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -314.2332 YYYY= -396.9390 ZZZZ= -91.0046 XXXY= -8.9228 XXXZ= -4.2027 YYYX= -11.3096 YYYZ= -13.3909 ZZZX= -1.2246 ZZZY= -5.8041 XXYY= -117.2843 XXZZ= -70.6695 YYZZ= -74.6845 XXYZ= -6.2523 YYXZ= -0.0682 ZZXY= -1.1519 N-N= 2.310689761694D+02 E-N=-1.000318199134D+03 KE= 2.311639961904D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.810 -2.575 66.302 0.113 0.293 48.179 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 0.022909927 0.009728308 0.033024911 2 6 -0.007411988 -0.016862658 -0.064486455 3 1 -0.000571295 -0.002368733 -0.009258293 4 1 -0.002065111 -0.000041785 -0.018036141 5 6 -0.013976135 0.017035438 0.035162909 6 1 0.000089105 0.000195526 0.000894489 7 1 -0.001547883 -0.001985676 -0.008412733 8 1 -0.000423330 -0.000514911 -0.018589444 9 6 -0.023214430 -0.008274649 -0.031907291 10 6 0.008889478 0.016393363 0.063843454 11 1 0.000508441 0.002314414 0.008792264 12 1 0.002032793 0.000041625 0.018415519 13 6 0.013063031 -0.017938740 -0.035218854 14 1 -0.000137163 -0.000173193 -0.000847512 15 1 0.001573301 0.002027064 0.008735612 16 1 0.000281258 0.000424608 0.017887563 ------------------------------------------------------------------- Cartesian Forces: Max 0.064486455 RMS 0.019032421 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024666758 RMS 0.007993067 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 --- -0.06498 0.00869 0.00985 0.01526 0.01629 Eigenvalues --- 0.01691 0.02638 0.03431 0.03668 0.04124 Eigenvalues --- 0.04145 0.04199 0.05716 0.06047 0.06104 Eigenvalues --- 0.06166 0.06178 0.06534 0.06970 0.07525 Eigenvalues --- 0.08044 0.08375 0.10936 0.13893 0.14503 Eigenvalues --- 0.14791 0.15131 0.17529 0.34227 0.38912 Eigenvalues --- 0.38922 0.39547 0.39652 0.39729 0.39772 Eigenvalues --- 0.40209 0.40250 0.40397 0.40412 0.45650 Eigenvalues --- 0.48748 0.53501 Eigenvectors required to have negative eigenvalues: R4 R9 R1 R13 R10 1 -0.54109 0.53744 0.14467 0.14436 -0.14418 R5 D1 D2 D33 D34 1 -0.14366 0.13907 0.13719 0.13680 0.13560 RFO step: Lambda0=2.349154073D-06 Lambda=-4.01412614D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05872081 RMS(Int)= 0.00700008 Iteration 2 RMS(Cart)= 0.00493276 RMS(Int)= 0.00301963 Iteration 3 RMS(Cart)= 0.00002490 RMS(Int)= 0.00301952 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00301952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62423 -0.01707 0.00000 -0.02567 -0.02568 2.59854 R2 2.02704 -0.00062 0.00000 -0.00021 -0.00021 2.02682 R3 2.03025 -0.00354 0.00000 -0.00663 -0.00663 2.02362 R4 4.15497 0.02388 0.00000 0.02182 0.02185 4.17682 R5 2.62423 -0.01716 0.00000 -0.02462 -0.02459 2.59964 R6 2.03331 0.00000 0.00000 -0.00118 -0.00118 2.03213 R7 2.02704 -0.00064 0.00000 -0.00021 -0.00021 2.02682 R8 2.03025 -0.00355 0.00000 -0.00669 -0.00669 2.02356 R9 4.15740 0.02467 0.00000 0.01777 0.01774 4.17514 R10 2.62423 -0.01745 0.00000 -0.02483 -0.02481 2.59941 R11 2.02704 -0.00065 0.00000 -0.00017 -0.00017 2.02687 R12 2.03025 -0.00359 0.00000 -0.00663 -0.00663 2.02362 R13 2.62423 -0.01665 0.00000 -0.02521 -0.02524 2.59899 R14 2.03331 0.00000 0.00000 -0.00115 -0.00115 2.03216 R15 2.02704 -0.00061 0.00000 -0.00018 -0.00018 2.02686 R16 2.03025 -0.00349 0.00000 -0.00662 -0.00662 2.02363 A1 2.11951 -0.00218 0.00000 -0.00622 -0.01304 2.10647 A2 2.11455 0.00245 0.00000 0.00396 -0.00427 2.11027 A3 1.60451 0.00552 0.00000 0.06083 0.06232 1.66684 A4 2.04913 -0.00023 0.00000 0.00275 -0.00491 2.04422 A5 1.59790 0.00711 0.00000 0.07299 0.07231 1.67021 A6 1.50636 0.00356 0.00000 0.06461 0.06416 1.57052 A7 2.16893 -0.00444 0.00000 -0.02489 -0.03064 2.13829 A8 2.05713 0.00221 0.00000 0.01281 0.01232 2.06945 A9 2.05713 0.00224 0.00000 0.01226 0.01178 2.06891 A10 2.11951 -0.00255 0.00000 -0.00825 -0.01498 2.10453 A11 2.11455 0.00283 0.00000 0.00578 -0.00323 2.11132 A12 1.60103 0.00654 0.00000 0.06658 0.06800 1.66903 A13 2.04913 -0.00024 0.00000 0.00296 -0.00463 2.04450 A14 1.61409 0.00566 0.00000 0.06350 0.06300 1.67709 A15 1.49371 0.00409 0.00000 0.07100 0.07044 1.56415 A16 1.61161 0.00516 0.00000 0.05945 0.06090 1.67251 A17 1.60620 0.00679 0.00000 0.06931 0.06880 1.67501 A18 1.49490 0.00412 0.00000 0.07062 0.07005 1.56494 A19 2.11951 -0.00255 0.00000 -0.00832 -0.01490 2.10461 A20 2.11455 0.00273 0.00000 0.00512 -0.00336 2.11119 A21 2.04913 -0.00022 0.00000 0.00272 -0.00510 2.04402 A22 2.16893 -0.00453 0.00000 -0.02486 -0.03058 2.13835 A23 2.05713 0.00230 0.00000 0.01252 0.01210 2.06922 A24 2.05713 0.00221 0.00000 0.01216 0.01173 2.06886 A25 1.59665 0.00685 0.00000 0.06677 0.06819 1.66484 A26 1.60795 0.00591 0.00000 0.06609 0.06545 1.67340 A27 1.50874 0.00337 0.00000 0.06325 0.06285 1.57159 A28 2.11951 -0.00223 0.00000 -0.00677 -0.01345 2.10606 A29 2.11455 0.00246 0.00000 0.00412 -0.00430 2.11025 A30 2.04913 -0.00027 0.00000 0.00217 -0.00496 2.04417 D1 -3.14136 -0.00002 0.00000 0.00027 0.00016 -3.14120 D2 -0.00150 0.01037 0.00000 0.12702 0.12637 0.12488 D3 0.00273 -0.01912 0.00000 -0.23457 -0.23373 -0.23100 D4 -3.14059 -0.00872 0.00000 -0.10782 -0.10752 3.03507 D5 1.51861 -0.01162 0.00000 -0.12236 -0.12143 1.39718 D6 -1.62472 -0.00123 0.00000 0.00439 0.00479 -1.61993 D7 -0.98293 -0.00346 0.00000 -0.01494 -0.01273 -0.99566 D8 -3.10419 -0.00195 0.00000 -0.01564 -0.01469 -3.11888 D9 1.13111 -0.00142 0.00000 -0.01508 -0.01378 1.11734 D10 -3.10408 -0.00197 0.00000 -0.01600 -0.01502 -3.11910 D11 1.05784 -0.00046 0.00000 -0.01670 -0.01697 1.04087 D12 -0.99004 0.00008 0.00000 -0.01614 -0.01606 -1.00610 D13 1.13068 -0.00131 0.00000 -0.01428 -0.01332 1.11736 D14 -0.99058 0.00020 0.00000 -0.01499 -0.01528 -1.00586 D15 -3.03847 0.00073 0.00000 -0.01442 -0.01437 -3.05283 D16 3.14136 0.00011 0.00000 0.00056 0.00073 -3.14109 D17 -0.00274 0.01928 0.00000 0.23857 0.23771 0.23497 D18 -1.50174 0.01059 0.00000 0.11547 0.11453 -1.38721 D19 0.00150 -0.01029 0.00000 -0.12619 -0.12544 -0.12395 D20 3.14058 0.00888 0.00000 0.11182 0.11154 -3.03107 D21 1.64159 0.00019 0.00000 -0.01128 -0.01164 1.62994 D22 0.95834 0.00403 0.00000 0.01919 0.01742 0.97576 D23 3.08044 0.00229 0.00000 0.01963 0.01875 3.09919 D24 -1.15483 0.00162 0.00000 0.01774 0.01697 -1.13786 D25 3.08024 0.00227 0.00000 0.01948 0.01860 3.09884 D26 -1.08085 0.00053 0.00000 0.01993 0.01993 -1.06092 D27 0.96707 -0.00014 0.00000 0.01804 0.01815 0.98522 D28 -1.15556 0.00170 0.00000 0.01898 0.01783 -1.13772 D29 0.96654 -0.00004 0.00000 0.01943 0.01916 0.98571 D30 3.01446 -0.00071 0.00000 0.01754 0.01739 3.03184 D31 -1.50402 0.01122 0.00000 0.11775 0.11687 -1.38715 D32 1.63584 0.00090 0.00000 -0.00763 -0.00798 1.62786 D33 -3.14136 0.00028 0.00000 0.00042 0.00061 -3.14075 D34 -0.00150 -0.01004 0.00000 -0.12497 -0.12424 -0.12573 D35 0.00273 0.01916 0.00000 0.23614 0.23531 0.23805 D36 -3.14059 0.00884 0.00000 0.11075 0.11046 -3.03013 D37 1.51117 -0.01087 0.00000 -0.11796 -0.11699 1.39418 D38 3.14136 0.00013 0.00000 0.00018 0.00007 3.14143 D39 -0.00274 -0.01893 0.00000 -0.23218 -0.23131 -0.23406 D40 -1.62869 -0.00055 0.00000 0.00742 0.00783 -1.62086 D41 0.00150 0.01045 0.00000 0.12556 0.12490 0.12639 D42 3.14058 -0.00862 0.00000 -0.10679 -0.10649 3.03409 Item Value Threshold Converged? Maximum Force 0.024667 0.000450 NO RMS Force 0.007993 0.000300 NO Maximum Displacement 0.185668 0.001800 NO RMS Displacement 0.062571 0.001200 NO Predicted change in Energy=-2.909752D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.327958 -3.428771 -1.320363 2 6 0 -2.028667 -3.089178 -1.615986 3 1 0 -4.122373 -2.720195 -1.451451 4 1 0 -3.606407 -4.450064 -1.158656 5 6 0 -0.981462 -3.967967 -1.462479 6 1 0 -1.809005 -2.067331 -1.868900 7 1 0 0.020571 -3.669972 -1.702247 8 1 0 -1.157090 -5.013298 -1.310490 9 6 0 -0.790093 -3.697551 0.721931 10 6 0 -2.092953 -4.024857 1.017851 11 1 0 -0.003602 -4.414649 0.854647 12 1 0 -0.500207 -2.678837 0.564084 13 6 0 -3.131935 -3.137332 0.861831 14 1 0 -2.322009 -5.044561 1.271149 15 1 0 -4.137199 -3.424208 1.101717 16 1 0 -2.945750 -2.094261 0.706667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375091 0.000000 3 H 1.072549 2.132329 0.000000 4 H 1.070851 2.133173 1.828770 0.000000 5 C 2.411840 1.375672 3.379701 2.686086 0.000000 6 H 2.112257 1.075355 2.439706 3.067982 2.112445 7 H 3.378855 2.131699 4.257812 3.749534 1.072549 8 H 2.687656 2.134295 3.751147 2.517825 1.070824 9 C 3.268633 2.714781 4.096694 3.469078 2.209387 10 C 2.710682 2.795840 3.452266 2.684870 2.718581 11 H 4.093161 3.458582 5.015331 4.127329 2.554370 12 H 3.479901 2.693933 4.145381 3.969075 2.449575 13 C 2.210279 2.712766 2.550735 2.455761 3.273668 14 H 3.215376 3.499303 4.007062 2.811949 3.229372 15 H 2.553695 3.456018 2.648494 2.538387 4.102371 16 H 2.456797 2.688051 2.536476 3.076639 3.474823 6 7 8 9 10 6 H 0.000000 7 H 2.437946 0.000000 8 H 3.068475 1.828903 0.000000 9 C 3.226174 2.556281 2.448798 0.000000 10 C 3.499409 3.462926 2.697041 1.375551 0.000000 11 H 4.023318 2.663238 2.525220 1.072573 2.131657 12 H 2.829541 2.527808 3.065165 1.070854 2.134131 13 C 3.217443 4.098353 3.483998 2.411978 1.375327 14 H 4.357405 4.027191 2.832469 2.112544 1.075372 15 H 4.010756 5.020923 4.150302 3.379655 2.132312 16 H 2.815397 4.133376 3.973539 2.686565 2.133377 11 12 13 14 15 11 H 0.000000 12 H 1.828685 0.000000 13 C 3.379061 2.687910 0.000000 14 H 2.438294 3.068478 2.112118 0.000000 15 H 4.257774 3.751311 1.072567 2.439091 0.000000 16 H 3.749978 2.518480 1.070859 3.067893 1.828763 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051797 -1.220045 -0.273741 2 6 0 -1.358524 -0.022136 0.327763 3 1 0 -1.272925 -2.149672 0.213350 4 1 0 -0.786126 -1.263019 -1.310222 5 6 0 -1.092165 1.191432 -0.262810 6 1 0 -1.715989 -0.032550 1.341912 7 1 0 -1.344314 2.107487 0.234808 8 1 0 -0.831688 1.254371 -1.299562 9 6 0 1.053531 1.221981 0.262971 10 6 0 1.359164 0.017766 -0.327448 11 1 0 1.277050 2.145792 -0.234044 12 1 0 0.792183 1.276503 1.300012 13 6 0 1.089517 -1.189707 0.273238 14 1 0 1.716609 0.018536 -1.341675 15 1 0 1.340525 -2.111464 -0.214366 16 1 0 0.826319 -1.241726 1.309945 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5460596 3.8378564 2.4129213 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9572583318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\chair TS_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.784040 -0.001547 0.002309 0.620705 Ang= -76.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.605554367 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0016 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 0.004628617 0.008416745 0.024264667 2 6 -0.003265084 -0.007358827 -0.031260088 3 1 -0.001460773 -0.001964558 -0.003982002 4 1 -0.001853796 -0.000803890 -0.008904980 5 6 0.001604952 0.008626855 0.024545198 6 1 0.000080463 0.000266167 0.000780112 7 1 0.000098581 -0.002364735 -0.003779514 8 1 0.000169600 -0.001280996 -0.009281458 9 6 -0.004725626 -0.007768759 -0.023971765 10 6 0.003718283 0.007169486 0.030911986 11 1 0.001544513 0.001980841 0.003756488 12 1 0.001755335 0.000791034 0.009086459 13 6 -0.001922654 -0.009032882 -0.024253081 14 1 -0.000087118 -0.000252286 -0.000750774 15 1 -0.000001292 0.002286041 0.003913644 16 1 -0.000284003 0.001289764 0.008925109 ------------------------------------------------------------------- Cartesian Forces: Max 0.031260088 RMS 0.010385297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009509601 RMS 0.002921471 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 --- -0.06479 0.00869 0.01321 0.01526 0.01639 Eigenvalues --- 0.01786 0.02626 0.03415 0.03657 0.04104 Eigenvalues --- 0.04123 0.04172 0.05678 0.06034 0.06102 Eigenvalues --- 0.06151 0.06169 0.06512 0.06935 0.07496 Eigenvalues --- 0.07997 0.08329 0.10492 0.13815 0.14363 Eigenvalues --- 0.14662 0.15014 0.17430 0.34181 0.38908 Eigenvalues --- 0.38922 0.39547 0.39652 0.39728 0.39771 Eigenvalues --- 0.40209 0.40249 0.40397 0.40413 0.45590 Eigenvalues --- 0.48740 0.53658 Eigenvectors required to have negative eigenvalues: R4 R9 R13 R1 R10 1 0.54389 -0.53966 -0.14530 -0.14515 0.14472 R5 D1 D33 D2 D38 1 0.14465 -0.13776 -0.13538 -0.13430 -0.13310 RFO step: Lambda0=5.362171610D-09 Lambda=-1.59741888D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03068965 RMS(Int)= 0.00599267 Iteration 2 RMS(Cart)= 0.00443878 RMS(Int)= 0.00269291 Iteration 3 RMS(Cart)= 0.00001981 RMS(Int)= 0.00269282 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00269282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59854 0.00111 0.00000 0.01077 0.01080 2.60935 R2 2.02682 0.00027 0.00000 0.00164 0.00164 2.02846 R3 2.02362 -0.00010 0.00000 0.00133 0.00133 2.02494 R4 4.17682 0.00348 0.00000 -0.13310 -0.13312 4.04371 R5 2.59964 0.00102 0.00000 0.01010 0.01008 2.60972 R6 2.03213 0.00009 0.00000 -0.00074 -0.00074 2.03138 R7 2.02682 0.00028 0.00000 0.00169 0.00169 2.02852 R8 2.02356 -0.00009 0.00000 0.00138 0.00138 2.02494 R9 4.17514 0.00360 0.00000 -0.13254 -0.13252 4.04262 R10 2.59941 0.00105 0.00000 0.01037 0.01034 2.60975 R11 2.02687 0.00027 0.00000 0.00171 0.00171 2.02857 R12 2.02362 -0.00011 0.00000 0.00138 0.00138 2.02500 R13 2.59899 0.00107 0.00000 0.01045 0.01047 2.60946 R14 2.03216 0.00008 0.00000 -0.00074 -0.00074 2.03142 R15 2.02686 0.00027 0.00000 0.00165 0.00165 2.02851 R16 2.02363 -0.00009 0.00000 0.00134 0.00134 2.02497 A1 2.10647 -0.00032 0.00000 -0.00761 -0.01319 2.09329 A2 2.11027 -0.00046 0.00000 -0.01896 -0.02662 2.08365 A3 1.66684 0.00263 0.00000 0.06134 0.06275 1.72958 A4 2.04422 -0.00102 0.00000 -0.01529 -0.02177 2.02245 A5 1.67021 0.00297 0.00000 0.05842 0.05766 1.72786 A6 1.57052 0.00232 0.00000 0.06533 0.06585 1.63637 A7 2.13829 -0.00086 0.00000 -0.02379 -0.02959 2.10870 A8 2.06945 0.00014 0.00000 0.00515 0.00470 2.07415 A9 2.06891 0.00018 0.00000 0.00556 0.00508 2.07399 A10 2.10453 -0.00042 0.00000 -0.00730 -0.01254 2.09199 A11 2.11132 -0.00038 0.00000 -0.01933 -0.02735 2.08397 A12 1.66903 0.00288 0.00000 0.06269 0.06404 1.73307 A13 2.04450 -0.00103 0.00000 -0.01570 -0.02206 2.02243 A14 1.67709 0.00252 0.00000 0.05196 0.05118 1.72827 A15 1.56415 0.00255 0.00000 0.06989 0.07052 1.63468 A16 1.67251 0.00252 0.00000 0.05927 0.06064 1.73314 A17 1.67501 0.00281 0.00000 0.05457 0.05379 1.72880 A18 1.56494 0.00254 0.00000 0.06935 0.06992 1.63486 A19 2.10461 -0.00042 0.00000 -0.00752 -0.01267 2.09195 A20 2.11119 -0.00037 0.00000 -0.01917 -0.02691 2.08427 A21 2.04402 -0.00103 0.00000 -0.01578 -0.02219 2.02183 A22 2.13835 -0.00088 0.00000 -0.02368 -0.02944 2.10890 A23 2.06922 0.00016 0.00000 0.00526 0.00484 2.07407 A24 2.06886 0.00018 0.00000 0.00525 0.00485 2.07371 A25 1.66484 0.00297 0.00000 0.06365 0.06499 1.72983 A26 1.67340 0.00263 0.00000 0.05490 0.05415 1.72755 A27 1.57159 0.00226 0.00000 0.06437 0.06493 1.63652 A28 2.10606 -0.00032 0.00000 -0.00748 -0.01291 2.09315 A29 2.11025 -0.00047 0.00000 -0.01889 -0.02656 2.08369 A30 2.04417 -0.00101 0.00000 -0.01546 -0.02165 2.02252 D1 -3.14120 -0.00007 0.00000 -0.00745 -0.00792 3.13407 D2 0.12488 0.00502 0.00000 0.11611 0.11499 0.23987 D3 -0.23100 -0.00939 0.00000 -0.22415 -0.22225 -0.45325 D4 3.03507 -0.00430 0.00000 -0.10059 -0.09934 2.93573 D5 1.39718 -0.00514 0.00000 -0.11288 -0.11253 1.28466 D6 -1.61993 -0.00004 0.00000 0.01068 0.01039 -1.60954 D7 -0.99566 0.00026 0.00000 0.00104 0.00273 -0.99293 D8 -3.11888 -0.00040 0.00000 -0.01230 -0.01163 -3.13051 D9 1.11734 0.00021 0.00000 -0.00718 -0.00591 1.11143 D10 -3.11910 -0.00040 0.00000 -0.01224 -0.01157 -3.13067 D11 1.04087 -0.00106 0.00000 -0.02557 -0.02593 1.01494 D12 -1.00610 -0.00045 0.00000 -0.02045 -0.02021 -1.02631 D13 1.11736 0.00021 0.00000 -0.00716 -0.00604 1.11131 D14 -1.00586 -0.00045 0.00000 -0.02050 -0.02040 -1.02626 D15 -3.05283 0.00016 0.00000 -0.01538 -0.01468 -3.06751 D16 -3.14109 0.00015 0.00000 0.01019 0.01062 -3.13048 D17 0.23497 0.00951 0.00000 0.22632 0.22435 0.45932 D18 -1.38721 0.00482 0.00000 0.10882 0.10844 -1.27876 D19 -0.12395 -0.00495 0.00000 -0.11336 -0.11231 -0.23626 D20 -3.03107 0.00442 0.00000 0.10277 0.10142 -2.92965 D21 1.62994 -0.00028 0.00000 -0.01473 -0.01449 1.61546 D22 0.97576 0.00003 0.00000 0.00454 0.00307 0.97883 D23 3.09919 0.00059 0.00000 0.01793 0.01728 3.11646 D24 -1.13786 -0.00002 0.00000 0.01258 0.01153 -1.12633 D25 3.09884 0.00060 0.00000 0.01818 0.01750 3.11634 D26 -1.06092 0.00115 0.00000 0.03157 0.03171 -1.02921 D27 0.98522 0.00054 0.00000 0.02621 0.02596 1.01119 D28 -1.13772 -0.00002 0.00000 0.01299 0.01176 -1.12596 D29 0.98571 0.00053 0.00000 0.02638 0.02597 1.01168 D30 3.03184 -0.00007 0.00000 0.02102 0.02023 3.05207 D31 -1.38715 0.00496 0.00000 0.10939 0.10901 -1.27814 D32 1.62786 -0.00007 0.00000 -0.01288 -0.01264 1.61522 D33 -3.14075 0.00018 0.00000 0.00980 0.01022 -3.13052 D34 -0.12573 -0.00486 0.00000 -0.11247 -0.11142 -0.23716 D35 0.23805 0.00942 0.00000 0.22417 0.22224 0.46028 D36 -3.03013 0.00438 0.00000 0.10189 0.10059 -2.92953 D37 1.39418 -0.00490 0.00000 -0.11039 -0.11004 1.28413 D38 3.14143 -0.00003 0.00000 -0.00770 -0.00815 3.13329 D39 -0.23406 -0.00929 0.00000 -0.22194 -0.22006 -0.45411 D40 -1.62086 0.00013 0.00000 0.01186 0.01158 -1.60928 D41 0.12639 0.00501 0.00000 0.11454 0.11347 0.23987 D42 3.03409 -0.00426 0.00000 -0.09969 -0.09844 2.93565 Item Value Threshold Converged? Maximum Force 0.009510 0.000450 NO RMS Force 0.002921 0.000300 NO Maximum Displacement 0.110396 0.001800 NO RMS Displacement 0.033855 0.001200 NO Predicted change in Energy=-1.152506D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.318913 -3.414582 -1.287828 2 6 0 -2.031082 -3.086856 -1.662955 3 1 0 -4.121909 -2.726335 -1.471499 4 1 0 -3.596559 -4.446387 -1.207083 5 6 0 -0.982999 -3.954756 -1.427477 6 1 0 -1.811311 -2.068351 -1.927319 7 1 0 0.013686 -3.679988 -1.716274 8 1 0 -1.176417 -5.006366 -1.357226 9 6 0 -0.798927 -3.708036 0.689521 10 6 0 -2.089096 -4.027526 1.064499 11 1 0 -0.001645 -4.403322 0.871913 12 1 0 -0.512478 -2.678220 0.613924 13 6 0 -3.131816 -3.153740 0.827795 14 1 0 -2.315303 -5.044586 1.329087 15 1 0 -4.130240 -3.420105 1.118432 16 1 0 -2.931130 -2.103878 0.751792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380808 0.000000 3 H 1.073416 2.130302 0.000000 4 H 1.071554 2.122937 1.817825 0.000000 5 C 2.401621 1.381007 3.371011 2.668515 0.000000 6 H 2.119941 1.074961 2.445318 3.059560 2.120016 7 H 3.370493 2.129724 4.251178 3.725656 1.073444 8 H 2.669996 2.123309 3.726597 2.488615 1.071554 9 C 3.216574 2.727308 4.083620 3.459626 2.139260 10 C 2.724260 2.885694 3.500959 2.758256 2.727397 11 H 4.079994 3.503891 5.027966 4.153010 2.539973 12 H 3.469145 2.767186 4.168849 3.994251 2.453214 13 C 2.139837 2.723953 2.539628 2.455128 3.216410 14 H 3.242281 3.586893 4.059728 2.903725 3.249832 15 H 2.539364 3.500519 2.681255 2.597324 4.083214 16 H 2.455274 2.758139 2.597774 3.125274 3.459795 6 7 8 9 10 6 H 0.000000 7 H 2.443876 0.000000 8 H 3.059417 1.817839 0.000000 9 C 3.249821 2.539483 2.453025 0.000000 10 C 3.586991 3.503594 2.766923 1.381020 0.000000 11 H 4.069728 2.687407 2.590910 1.073475 2.129733 12 H 2.918360 2.590408 3.121941 1.071583 2.123527 13 C 3.242291 4.079633 3.468447 2.401819 1.380868 14 H 4.440289 4.069465 2.918013 2.120096 1.074982 15 H 4.059713 5.027447 4.167755 3.371129 2.130291 16 H 2.903944 4.153000 3.993922 2.668986 2.123023 11 12 13 14 15 11 H 0.000000 12 H 1.817550 0.000000 13 C 3.370664 2.670728 0.000000 14 H 2.444022 3.059628 2.119737 0.000000 15 H 4.251210 3.727348 1.073439 2.444853 0.000000 16 H 3.726091 2.489730 1.071569 3.059456 1.817895 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037030 -1.199662 -0.266341 2 6 0 -1.409451 -0.000635 0.308350 3 1 0 -1.328445 -2.126146 0.190744 4 1 0 -0.839056 -1.239268 -1.318704 5 6 0 -1.037037 1.201949 -0.259347 6 1 0 -1.789732 -0.003517 1.313794 7 1 0 -1.326343 2.125004 0.206006 8 1 0 -0.844439 1.249334 -1.312385 9 6 0 1.038432 1.200889 0.259170 10 6 0 1.409624 -0.002277 -0.308126 11 1 0 1.329265 2.123497 -0.206190 12 1 0 0.846082 1.249203 1.312240 13 6 0 1.035438 -1.200917 0.266368 14 1 0 1.789751 -0.005994 -1.313649 15 1 0 1.325486 -2.127684 -0.191066 16 1 0 0.837573 -1.240504 1.318766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5997911 3.8307784 2.4133505 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0321650478 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\chair TS_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.000107 0.005752 0.007855 Ang= 1.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616486980 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0017 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 0.002011745 0.004750915 0.011015163 2 6 -0.001492590 -0.004295090 -0.008637278 3 1 -0.001340683 -0.000757398 -0.000725295 4 1 -0.001853515 -0.000331305 -0.002425771 5 6 0.001526300 0.004601524 0.011181076 6 1 0.000101747 0.000388373 0.000636445 7 1 0.000800845 -0.001343024 -0.000873598 8 1 0.001193031 -0.001029455 -0.002599855 9 6 -0.001887010 -0.004471398 -0.011062149 10 6 0.001450151 0.004268539 0.008544780 11 1 0.001373894 0.000797750 0.000706401 12 1 0.001746993 0.000326330 0.002400347 13 6 -0.001525065 -0.004848392 -0.011005579 14 1 -0.000109143 -0.000372975 -0.000621133 15 1 -0.000758590 0.001272793 0.000869747 16 1 -0.001238112 0.001042814 0.002596697 ------------------------------------------------------------------- Cartesian Forces: Max 0.011181076 RMS 0.004153579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003923618 RMS 0.001164804 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.06423 0.00868 0.01438 0.01523 0.01626 Eigenvalues --- 0.01751 0.02591 0.03365 0.03624 0.04031 Eigenvalues --- 0.04070 0.04096 0.05569 0.05994 0.06115 Eigenvalues --- 0.06125 0.06149 0.06457 0.06845 0.07425 Eigenvalues --- 0.07891 0.08253 0.10515 0.13594 0.14261 Eigenvalues --- 0.14450 0.14676 0.17117 0.34052 0.38896 Eigenvalues --- 0.38920 0.39546 0.39651 0.39727 0.39769 Eigenvalues --- 0.40208 0.40248 0.40397 0.40424 0.45460 Eigenvalues --- 0.48718 0.53766 Eigenvectors required to have negative eigenvalues: R4 R9 R13 R1 R5 1 -0.54681 0.54309 0.14561 0.14523 -0.14499 R10 D1 D33 D38 D2 1 -0.14480 0.13498 0.13262 0.13051 0.12969 RFO step: Lambda0=7.451038948D-08 Lambda=-4.26414258D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02064671 RMS(Int)= 0.00104147 Iteration 2 RMS(Cart)= 0.00076013 RMS(Int)= 0.00081714 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00081714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60935 0.00205 0.00000 0.00992 0.00993 2.61928 R2 2.02846 0.00064 0.00000 0.00333 0.00333 2.03179 R3 2.02494 0.00062 0.00000 0.00343 0.00343 2.02837 R4 4.04371 -0.00388 0.00000 -0.16212 -0.16214 3.88157 R5 2.60972 0.00216 0.00000 0.00975 0.00974 2.61946 R6 2.03138 0.00023 0.00000 0.00093 0.00093 2.03231 R7 2.02852 0.00063 0.00000 0.00335 0.00335 2.03186 R8 2.02494 0.00062 0.00000 0.00345 0.00345 2.02839 R9 4.04262 -0.00392 0.00000 -0.15997 -0.15995 3.88267 R10 2.60975 0.00215 0.00000 0.00982 0.00980 2.61955 R11 2.02857 0.00062 0.00000 0.00329 0.00329 2.03187 R12 2.02500 0.00061 0.00000 0.00340 0.00340 2.02840 R13 2.60946 0.00201 0.00000 0.00980 0.00981 2.61927 R14 2.03142 0.00022 0.00000 0.00089 0.00089 2.03231 R15 2.02851 0.00063 0.00000 0.00328 0.00328 2.03179 R16 2.02497 0.00061 0.00000 0.00340 0.00340 2.02837 A1 2.09329 0.00064 0.00000 -0.00734 -0.00885 2.08443 A2 2.08365 -0.00046 0.00000 -0.00817 -0.01062 2.07303 A3 1.72958 0.00063 0.00000 0.03857 0.03863 1.76821 A4 2.02245 -0.00102 0.00000 -0.02880 -0.03044 1.99201 A5 1.72786 0.00046 0.00000 0.02629 0.02616 1.75403 A6 1.63637 0.00081 0.00000 0.03708 0.03712 1.67350 A7 2.10870 0.00069 0.00000 -0.00660 -0.00889 2.09981 A8 2.07415 -0.00053 0.00000 -0.00569 -0.00608 2.06808 A9 2.07399 -0.00049 0.00000 -0.00555 -0.00596 2.06802 A10 2.09199 0.00061 0.00000 -0.00676 -0.00810 2.08389 A11 2.08397 -0.00041 0.00000 -0.00760 -0.01004 2.07394 A12 1.73307 0.00056 0.00000 0.03679 0.03685 1.76992 A13 2.02243 -0.00105 0.00000 -0.02926 -0.03083 1.99160 A14 1.72827 0.00047 0.00000 0.02456 0.02439 1.75266 A15 1.63468 0.00086 0.00000 0.03844 0.03850 1.67317 A16 1.73314 0.00060 0.00000 0.03614 0.03622 1.76936 A17 1.72880 0.00042 0.00000 0.02465 0.02448 1.75328 A18 1.63486 0.00085 0.00000 0.03861 0.03868 1.67355 A19 2.09195 0.00061 0.00000 -0.00677 -0.00810 2.08385 A20 2.08427 -0.00043 0.00000 -0.00807 -0.01048 2.07379 A21 2.02183 -0.00101 0.00000 -0.02868 -0.03026 1.99157 A22 2.10890 0.00066 0.00000 -0.00686 -0.00914 2.09976 A23 2.07407 -0.00052 0.00000 -0.00569 -0.00609 2.06798 A24 2.07371 -0.00047 0.00000 -0.00525 -0.00563 2.06807 A25 1.72983 0.00062 0.00000 0.03915 0.03921 1.76905 A26 1.72755 0.00049 0.00000 0.02595 0.02582 1.75337 A27 1.63652 0.00080 0.00000 0.03670 0.03674 1.67327 A28 2.09315 0.00064 0.00000 -0.00723 -0.00874 2.08441 A29 2.08369 -0.00046 0.00000 -0.00821 -0.01067 2.07302 A30 2.02252 -0.00103 0.00000 -0.02884 -0.03046 1.99205 D1 3.13407 -0.00023 0.00000 -0.01667 -0.01688 3.11719 D2 0.23987 0.00136 0.00000 0.06641 0.06598 0.30585 D3 -0.45325 -0.00262 0.00000 -0.13524 -0.13461 -0.58786 D4 2.93573 -0.00102 0.00000 -0.05216 -0.05175 2.88398 D5 1.28466 -0.00141 0.00000 -0.07067 -0.07054 1.21412 D6 -1.60954 0.00019 0.00000 0.01241 0.01232 -1.59722 D7 -0.99293 0.00115 0.00000 0.01981 0.02028 -0.97265 D8 -3.13051 0.00015 0.00000 0.00855 0.00864 -3.12186 D9 1.11143 0.00096 0.00000 0.02635 0.02684 1.13827 D10 -3.13067 0.00016 0.00000 0.00873 0.00883 -3.12184 D11 1.01494 -0.00084 0.00000 -0.00253 -0.00281 1.01213 D12 -1.02631 -0.00003 0.00000 0.01527 0.01539 -1.01092 D13 1.11131 0.00096 0.00000 0.02635 0.02683 1.13815 D14 -1.02626 -0.00003 0.00000 0.01509 0.01519 -1.01107 D15 -3.06751 0.00078 0.00000 0.03289 0.03339 -3.03412 D16 -3.13048 0.00022 0.00000 0.01603 0.01619 -3.11428 D17 0.45932 0.00259 0.00000 0.13229 0.13166 0.59098 D18 -1.27876 0.00135 0.00000 0.06698 0.06680 -1.21197 D19 -0.23626 -0.00138 0.00000 -0.06706 -0.06668 -0.30294 D20 -2.92965 0.00099 0.00000 0.04920 0.04879 -2.88086 D21 1.61546 -0.00025 0.00000 -0.01611 -0.01608 1.59938 D22 0.97883 -0.00100 0.00000 -0.01137 -0.01182 0.96701 D23 3.11646 -0.00006 0.00000 -0.00063 -0.00076 3.11570 D24 -1.12633 -0.00085 0.00000 -0.01808 -0.01855 -1.14488 D25 3.11634 -0.00006 0.00000 -0.00049 -0.00062 3.11572 D26 -1.02921 0.00088 0.00000 0.01024 0.01044 -1.01877 D27 1.01119 0.00009 0.00000 -0.00721 -0.00735 1.00384 D28 -1.12596 -0.00088 0.00000 -0.01861 -0.01909 -1.14505 D29 1.01168 0.00006 0.00000 -0.00788 -0.00804 1.00364 D30 3.05207 -0.00073 0.00000 -0.02533 -0.02582 3.02625 D31 -1.27814 0.00131 0.00000 0.06699 0.06681 -1.21134 D32 1.61522 -0.00026 0.00000 -0.01557 -0.01552 1.59970 D33 -3.13052 0.00021 0.00000 0.01635 0.01650 -3.11402 D34 -0.23716 -0.00136 0.00000 -0.06621 -0.06583 -0.30299 D35 0.46028 0.00256 0.00000 0.13202 0.13138 0.59166 D36 -2.92953 0.00099 0.00000 0.04946 0.04905 -2.88048 D37 1.28413 -0.00140 0.00000 -0.07002 -0.06989 1.21424 D38 3.13329 -0.00021 0.00000 -0.01602 -0.01624 3.11704 D39 -0.45411 -0.00260 0.00000 -0.13449 -0.13386 -0.58798 D40 -1.60928 0.00017 0.00000 0.01259 0.01250 -1.59678 D41 0.23987 0.00137 0.00000 0.06658 0.06616 0.30602 D42 2.93565 -0.00102 0.00000 -0.05188 -0.05147 2.88419 Item Value Threshold Converged? Maximum Force 0.003924 0.000450 NO RMS Force 0.001165 0.000300 NO Maximum Displacement 0.079111 0.001800 NO RMS Displacement 0.020642 0.001200 NO Predicted change in Energy=-2.550061D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.315940 -3.403677 -1.246175 2 6 0 -2.032682 -3.095199 -1.669561 3 1 0 -4.119536 -2.720429 -1.454531 4 1 0 -3.614314 -4.434097 -1.209725 5 6 0 -0.978167 -3.948903 -1.385614 6 1 0 -1.811067 -2.076993 -1.935533 7 1 0 0.015360 -3.682914 -1.699048 8 1 0 -1.161092 -5.006234 -1.358603 9 6 0 -0.801599 -3.714338 0.647921 10 6 0 -2.085866 -4.019763 1.070944 11 1 0 -0.000513 -4.401058 0.854726 12 1 0 -0.499010 -2.685041 0.614156 13 6 0 -3.138233 -3.163885 0.786062 14 1 0 -2.309848 -5.037412 1.337069 15 1 0 -4.132278 -3.425752 1.101188 16 1 0 -2.951356 -2.107337 0.756028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386062 0.000000 3 H 1.075177 2.131115 0.000000 4 H 1.073369 2.122653 1.803285 0.000000 5 C 2.404558 1.386160 3.373736 2.686190 0.000000 6 H 2.121308 1.075452 2.444259 3.055231 2.121363 7 H 3.373519 2.130905 4.252474 3.738749 1.075215 8 H 2.687787 2.123304 3.739853 2.523451 1.073377 9 C 3.163229 2.696224 4.051773 3.446776 2.054619 10 C 2.694752 2.892753 3.493151 2.776558 2.695681 11 H 4.049767 3.493852 5.012338 4.162043 2.485834 12 H 3.451429 2.781321 4.170003 4.011341 2.413714 13 C 2.054036 2.693891 2.485933 2.413142 3.162011 14 H 3.217835 3.590103 4.054185 2.924342 3.220439 15 H 2.485358 3.492080 2.651290 2.573978 4.050467 16 H 2.412930 2.775485 2.574315 3.117291 3.445500 6 7 8 9 10 6 H 0.000000 7 H 2.443511 0.000000 8 H 3.055449 1.803086 0.000000 9 C 3.220894 2.485291 2.413372 0.000000 10 C 3.590094 3.493061 2.780473 1.386209 0.000000 11 H 4.057700 2.652874 2.571382 1.075217 2.130923 12 H 2.931233 2.571233 3.117381 1.073384 2.123264 13 C 3.217108 4.048495 3.450061 2.404567 1.386060 14 H 4.441034 4.057001 2.930402 2.121383 1.075454 15 H 4.053251 5.011023 4.168506 3.373745 2.131095 16 H 2.923299 4.160679 4.010026 2.686186 2.122644 11 12 13 14 15 11 H 0.000000 12 H 1.803077 0.000000 13 C 3.373515 2.687813 0.000000 14 H 2.443487 3.055386 2.121305 0.000000 15 H 4.252464 3.739851 1.075176 2.444247 0.000000 16 H 3.738766 2.523464 1.073368 3.055239 1.803311 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 -0.999098 -1.198127 -0.259057 2 6 0 -1.417584 0.005212 0.286849 3 1 0 -1.321666 -2.121427 0.187566 4 1 0 -0.836843 -1.256238 -1.318499 5 6 0 -0.989512 1.206411 -0.256580 6 1 0 -1.808116 0.005745 1.288888 7 1 0 -1.302865 2.131000 0.194011 8 1 0 -0.829315 1.267201 -1.316194 9 6 0 1.000008 1.198505 0.256455 10 6 0 1.417699 -0.006485 -0.286784 11 1 0 1.321415 2.120252 -0.194291 12 1 0 0.840698 1.260802 1.316121 13 6 0 0.988485 -1.206033 0.259130 14 1 0 1.808233 -0.009454 -1.288820 15 1 0 1.302953 -2.132167 -0.187400 16 1 0 0.825524 -1.262616 1.318545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6084057 3.9584082 2.4525971 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2293227901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\chair TS_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000027 0.004834 0.001807 Ang= 0.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619097041 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0017 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 -0.000931853 0.000539106 0.002651965 2 6 0.000031180 -0.000324090 -0.000666642 3 1 -0.000195969 0.000326575 0.000231671 4 1 -0.000566758 -0.000270089 -0.000025767 5 6 0.001484110 0.000104002 0.002462997 6 1 0.000051906 0.000191202 0.000177049 7 1 0.000316395 0.000161046 0.000118167 8 1 0.000283669 -0.000458734 -0.000017469 9 6 0.000886056 -0.000645468 -0.002574488 10 6 0.000236033 0.000247850 0.000594456 11 1 0.000196756 -0.000289716 -0.000181902 12 1 0.000461613 0.000283230 -0.000062919 13 6 -0.001465048 0.000016376 -0.002469113 14 1 -0.000060586 -0.000189033 -0.000173924 15 1 -0.000339766 -0.000185037 -0.000162251 16 1 -0.000387736 0.000492780 0.000098169 ------------------------------------------------------------------- Cartesian Forces: Max 0.002651965 RMS 0.000863162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002476621 RMS 0.000572213 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06376 0.00867 0.01323 0.01519 0.01613 Eigenvalues --- 0.01835 0.02559 0.03321 0.03596 0.03972 Eigenvalues --- 0.04026 0.04036 0.05478 0.05958 0.06075 Eigenvalues --- 0.06095 0.06131 0.06411 0.06766 0.07373 Eigenvalues --- 0.07821 0.08185 0.10492 0.13408 0.13859 Eigenvalues --- 0.14268 0.14372 0.16825 0.33941 0.38884 Eigenvalues --- 0.38919 0.39545 0.39651 0.39724 0.39767 Eigenvalues --- 0.40208 0.40247 0.40396 0.40421 0.45372 Eigenvalues --- 0.48697 0.53726 Eigenvectors required to have negative eigenvalues: R4 R9 R13 R1 R5 1 0.54943 -0.54447 -0.14614 -0.14569 0.14541 R10 D1 D33 D38 D2 1 0.14515 -0.13270 -0.13055 -0.12829 -0.12662 RFO step: Lambda0=4.729503256D-08 Lambda=-4.46348139D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01247354 RMS(Int)= 0.00009308 Iteration 2 RMS(Cart)= 0.00008743 RMS(Int)= 0.00004461 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61928 0.00180 0.00000 0.00557 0.00558 2.62485 R2 2.03179 0.00031 0.00000 0.00153 0.00153 2.03332 R3 2.02837 0.00042 0.00000 0.00158 0.00158 2.02995 R4 3.88157 -0.00248 0.00000 -0.06462 -0.06463 3.81694 R5 2.61946 0.00164 0.00000 0.00525 0.00524 2.62471 R6 2.03231 0.00015 0.00000 0.00076 0.00076 2.03307 R7 2.03186 0.00030 0.00000 0.00145 0.00145 2.03332 R8 2.02839 0.00040 0.00000 0.00155 0.00155 2.02994 R9 3.88267 -0.00248 0.00000 -0.06493 -0.06492 3.81775 R10 2.61955 0.00165 0.00000 0.00520 0.00520 2.62475 R11 2.03187 0.00030 0.00000 0.00146 0.00146 2.03332 R12 2.02840 0.00040 0.00000 0.00154 0.00154 2.02994 R13 2.61927 0.00177 0.00000 0.00552 0.00552 2.62480 R14 2.03231 0.00015 0.00000 0.00077 0.00077 2.03308 R15 2.03179 0.00031 0.00000 0.00154 0.00154 2.03333 R16 2.02837 0.00041 0.00000 0.00159 0.00159 2.02996 A1 2.08443 0.00033 0.00000 -0.00677 -0.00681 2.07763 A2 2.07303 -0.00010 0.00000 0.00234 0.00222 2.07525 A3 1.76821 -0.00009 0.00000 0.00926 0.00919 1.77741 A4 1.99201 -0.00013 0.00000 -0.00700 -0.00707 1.98494 A5 1.75403 -0.00026 0.00000 0.00310 0.00316 1.75718 A6 1.67350 0.00014 0.00000 0.00887 0.00884 1.68233 A7 2.09981 0.00054 0.00000 0.00391 0.00376 2.10357 A8 2.06808 -0.00028 0.00000 -0.00549 -0.00554 2.06254 A9 2.06802 -0.00028 0.00000 -0.00529 -0.00534 2.06268 A10 2.08389 0.00032 0.00000 -0.00621 -0.00624 2.07765 A11 2.07394 -0.00010 0.00000 0.00141 0.00129 2.07522 A12 1.76992 -0.00017 0.00000 0.00777 0.00772 1.77763 A13 1.99160 -0.00011 0.00000 -0.00675 -0.00682 1.98478 A14 1.75266 -0.00013 0.00000 0.00426 0.00429 1.75696 A15 1.67317 0.00010 0.00000 0.00945 0.00945 1.68262 A16 1.76936 -0.00008 0.00000 0.00796 0.00791 1.77727 A17 1.75328 -0.00022 0.00000 0.00364 0.00368 1.75696 A18 1.67355 0.00008 0.00000 0.00902 0.00901 1.68255 A19 2.08385 0.00031 0.00000 -0.00622 -0.00625 2.07760 A20 2.07379 -0.00010 0.00000 0.00177 0.00165 2.07544 A21 1.99157 -0.00010 0.00000 -0.00665 -0.00671 1.98486 A22 2.09976 0.00056 0.00000 0.00407 0.00393 2.10369 A23 2.06798 -0.00029 0.00000 -0.00539 -0.00544 2.06254 A24 2.06807 -0.00028 0.00000 -0.00542 -0.00546 2.06261 A25 1.76905 -0.00020 0.00000 0.00856 0.00850 1.77754 A26 1.75337 -0.00017 0.00000 0.00373 0.00379 1.75716 A27 1.67327 0.00015 0.00000 0.00898 0.00895 1.68222 A28 2.08441 0.00034 0.00000 -0.00667 -0.00671 2.07770 A29 2.07302 -0.00009 0.00000 0.00238 0.00226 2.07528 A30 1.99205 -0.00014 0.00000 -0.00715 -0.00722 1.98483 D1 3.11719 -0.00019 0.00000 -0.01192 -0.01196 3.10523 D2 0.30585 -0.00008 0.00000 0.01236 0.01232 0.31817 D3 -0.58786 -0.00002 0.00000 -0.03609 -0.03608 -0.62395 D4 2.88398 0.00008 0.00000 -0.01181 -0.01180 2.87218 D5 1.21412 0.00005 0.00000 -0.01910 -0.01910 1.19502 D6 -1.59722 0.00016 0.00000 0.00517 0.00517 -1.59204 D7 -0.97265 0.00051 0.00000 0.01329 0.01328 -0.95937 D8 -3.12186 0.00027 0.00000 0.01613 0.01612 -3.10574 D9 1.13827 0.00041 0.00000 0.02050 0.02051 1.15877 D10 -3.12184 0.00027 0.00000 0.01622 0.01621 -3.10563 D11 1.01213 0.00003 0.00000 0.01906 0.01905 1.03118 D12 -1.01092 0.00018 0.00000 0.02343 0.02344 -0.98748 D13 1.13815 0.00042 0.00000 0.02058 0.02059 1.15874 D14 -1.01107 0.00018 0.00000 0.02342 0.02343 -0.98763 D15 -3.03412 0.00033 0.00000 0.02779 0.02782 -3.00630 D16 -3.11428 0.00016 0.00000 0.00933 0.00937 -3.10492 D17 0.59098 -0.00001 0.00000 0.03365 0.03363 0.62461 D18 -1.21197 0.00001 0.00000 0.01716 0.01714 -1.19482 D19 -0.30294 0.00005 0.00000 -0.01498 -0.01495 -0.31789 D20 -2.88086 -0.00012 0.00000 0.00934 0.00932 -2.87154 D21 1.59938 -0.00009 0.00000 -0.00715 -0.00717 1.59221 D22 0.96701 -0.00048 0.00000 -0.00819 -0.00819 0.95881 D23 3.11570 -0.00026 0.00000 -0.01078 -0.01078 3.10492 D24 -1.14488 -0.00038 0.00000 -0.01463 -0.01465 -1.15953 D25 3.11572 -0.00025 0.00000 -0.01062 -0.01062 3.10510 D26 -1.01877 -0.00002 0.00000 -0.01321 -0.01321 -1.03198 D27 1.00384 -0.00015 0.00000 -0.01706 -0.01708 0.98676 D28 -1.14505 -0.00036 0.00000 -0.01434 -0.01436 -1.15942 D29 1.00364 -0.00014 0.00000 -0.01694 -0.01695 0.98669 D30 3.02625 -0.00026 0.00000 -0.02079 -0.02082 3.00543 D31 -1.21134 -0.00005 0.00000 0.01657 0.01656 -1.19478 D32 1.59970 -0.00014 0.00000 -0.00725 -0.00727 1.59243 D33 -3.11402 0.00015 0.00000 0.00938 0.00941 -3.10462 D34 -0.30299 0.00005 0.00000 -0.01445 -0.01442 -0.31741 D35 0.59166 -0.00004 0.00000 0.03278 0.03276 0.62443 D36 -2.88048 -0.00014 0.00000 0.00895 0.00893 -2.87155 D37 1.21424 0.00001 0.00000 -0.01900 -0.01900 1.19524 D38 3.11704 -0.00019 0.00000 -0.01147 -0.01151 3.10553 D39 -0.58798 -0.00002 0.00000 -0.03571 -0.03571 -0.62368 D40 -1.59678 0.00010 0.00000 0.00483 0.00483 -1.59195 D41 0.30602 -0.00009 0.00000 0.01235 0.01232 0.31834 D42 2.88419 0.00007 0.00000 -0.01189 -0.01188 2.87231 Item Value Threshold Converged? Maximum Force 0.002477 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.036388 0.001800 NO RMS Displacement 0.012471 0.001200 NO Predicted change in Energy=-2.282478D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.317940 -3.400742 -1.228931 2 6 0 -2.033091 -3.102266 -1.664169 3 1 0 -4.115226 -2.710422 -1.442329 4 1 0 -3.631274 -4.427862 -1.201336 5 6 0 -0.973345 -3.950021 -1.368548 6 1 0 -1.810274 -2.083594 -1.928973 7 1 0 0.017558 -3.678527 -1.688147 8 1 0 -1.146105 -5.010072 -1.349932 9 6 0 -0.799077 -3.714872 0.630403 10 6 0 -2.084056 -4.013048 1.065287 11 1 0 -0.002129 -4.405689 0.843473 12 1 0 -0.485154 -2.687927 0.603303 13 6 0 -3.143663 -3.165089 0.769527 14 1 0 -2.307151 -5.031662 1.330107 15 1 0 -4.134601 -3.436152 1.089401 16 1 0 -2.970612 -2.105086 0.750166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389012 0.000000 3 H 1.075987 2.130268 0.000000 4 H 1.074205 2.127348 1.800525 0.000000 5 C 2.412120 1.388935 3.378382 2.705712 0.000000 6 H 2.120847 1.075854 2.437733 3.056320 2.120866 7 H 3.378400 2.130214 4.251772 3.756656 1.075985 8 H 2.705818 2.127255 3.756676 2.556778 1.074198 9 C 3.146501 2.676403 4.037571 3.447457 2.020265 10 C 2.675971 2.877855 3.480032 2.775524 2.676043 11 H 4.037248 3.480227 5.001638 4.165624 2.458440 12 H 3.448168 2.776547 4.166838 4.022707 2.391529 13 C 2.019836 2.675854 2.458244 2.390955 3.146071 14 H 3.198479 3.572585 4.042733 2.919945 3.198706 15 H 2.458221 3.479938 2.633765 2.546430 4.037216 16 H 2.390855 2.775307 2.546293 3.104855 3.447000 6 7 8 9 10 6 H 0.000000 7 H 2.437781 0.000000 8 H 3.056253 1.800420 0.000000 9 C 3.199061 2.458432 2.391589 0.000000 10 C 3.572582 3.479955 2.776166 1.388958 0.000000 11 H 4.043261 2.634056 2.546563 1.075989 2.130209 12 H 2.921229 2.546518 3.105535 1.074197 2.127408 13 C 3.198352 4.036967 3.447653 2.412198 1.388983 14 H 4.422622 4.042908 2.920805 2.120803 1.075860 15 H 4.042584 5.001395 4.166375 3.378474 2.130287 16 H 2.919697 4.165363 4.022212 2.705794 2.127346 11 12 13 14 15 11 H 0.000000 12 H 1.800473 0.000000 13 C 3.378430 2.706101 0.000000 14 H 2.437576 3.056307 2.120872 0.000000 15 H 4.251800 3.756939 1.075989 2.437861 0.000000 16 H 3.756777 2.557102 1.074210 3.056364 1.800468 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 -0.979127 -1.204239 -0.256689 2 6 0 -1.411922 0.002631 0.277641 3 1 0 -1.306214 -2.123481 0.196914 4 1 0 -0.824188 -1.276703 -1.317188 5 6 0 -0.974604 1.207876 -0.256473 6 1 0 -1.803410 0.003214 1.279738 7 1 0 -1.297975 2.128283 0.197428 8 1 0 -0.819996 1.280072 -1.317031 9 6 0 0.979451 1.204306 0.256483 10 6 0 1.411851 -0.002738 -0.277631 11 1 0 1.306269 2.123351 -0.197719 12 1 0 0.825043 1.277352 1.317012 13 6 0 0.974373 -1.207886 0.256695 14 1 0 1.803339 -0.003604 -1.279735 15 1 0 1.297957 -2.128441 -0.196764 16 1 0 0.819041 -1.279743 1.317183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912781 4.0357567 2.4723505 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7918041235 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\chair TS_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000017 0.001647 -0.001151 Ang= -0.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619319810 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0017 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 -0.000383322 -0.000267929 0.000067463 2 6 0.000049441 0.000260011 -0.000213379 3 1 0.000078809 0.000157664 0.000116369 4 1 0.000094768 -0.000085103 -0.000088333 5 6 0.000261804 -0.000390855 -0.000071564 6 1 -0.000000252 -0.000007882 -0.000073109 7 1 0.000013928 0.000184614 0.000116746 8 1 -0.000138583 -0.000036392 -0.000009838 9 6 0.000356761 0.000217405 -0.000024489 10 6 -0.000005350 -0.000261517 0.000247997 11 1 -0.000082559 -0.000157899 -0.000108136 12 1 -0.000116757 0.000092870 0.000039143 13 6 -0.000261137 0.000440026 -0.000031481 14 1 0.000000143 0.000012193 0.000071233 15 1 -0.000008068 -0.000185418 -0.000121488 16 1 0.000140372 0.000028212 0.000082866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440026 RMS 0.000172286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251068 RMS 0.000076112 Search for a saddle point. Step number 5 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06364 0.00866 0.01364 0.01518 0.01632 Eigenvalues --- 0.01794 0.02552 0.03311 0.03590 0.03959 Eigenvalues --- 0.04020 0.04029 0.05457 0.05950 0.06091 Eigenvalues --- 0.06114 0.06128 0.06400 0.06744 0.07362 Eigenvalues --- 0.07809 0.08172 0.10476 0.13360 0.13739 Eigenvalues --- 0.14204 0.14327 0.16742 0.33917 0.38880 Eigenvalues --- 0.38919 0.39545 0.39651 0.39724 0.39766 Eigenvalues --- 0.40208 0.40247 0.40396 0.40420 0.45352 Eigenvalues --- 0.48692 0.53724 Eigenvectors required to have negative eigenvalues: R4 R9 R13 R1 R5 1 0.55105 -0.54423 -0.14646 -0.14603 0.14567 R10 D1 D33 D38 D2 1 0.14542 -0.13185 -0.12993 -0.12745 -0.12590 RFO step: Lambda0=1.351808685D-08 Lambda=-6.01630420D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116113 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62485 0.00025 0.00000 0.00050 0.00050 2.62535 R2 2.03332 0.00002 0.00000 0.00001 0.00001 2.03333 R3 2.02995 0.00005 0.00000 0.00012 0.00012 2.03007 R4 3.81694 0.00009 0.00000 0.00048 0.00048 3.81742 R5 2.62471 0.00023 0.00000 0.00070 0.00070 2.62540 R6 2.03307 0.00001 0.00000 -0.00002 -0.00002 2.03305 R7 2.03332 0.00002 0.00000 0.00003 0.00003 2.03335 R8 2.02994 0.00006 0.00000 0.00013 0.00013 2.03006 R9 3.81775 0.00009 0.00000 -0.00019 -0.00019 3.81756 R10 2.62475 0.00021 0.00000 0.00066 0.00066 2.62541 R11 2.03332 0.00002 0.00000 0.00001 0.00001 2.03333 R12 2.02994 0.00005 0.00000 0.00012 0.00012 2.03005 R13 2.62480 0.00025 0.00000 0.00056 0.00056 2.62536 R14 2.03308 0.00001 0.00000 -0.00004 -0.00004 2.03305 R15 2.03333 0.00002 0.00000 0.00001 0.00001 2.03333 R16 2.02996 0.00005 0.00000 0.00011 0.00011 2.03007 A1 2.07763 -0.00004 0.00000 -0.00012 -0.00012 2.07750 A2 2.07525 -0.00004 0.00000 -0.00101 -0.00102 2.07424 A3 1.77741 0.00002 0.00000 0.00045 0.00045 1.77785 A4 1.98494 0.00009 0.00000 0.00154 0.00155 1.98649 A5 1.75718 -0.00009 0.00000 -0.00231 -0.00231 1.75487 A6 1.68233 0.00007 0.00000 0.00117 0.00117 1.68351 A7 2.10357 -0.00005 0.00000 -0.00091 -0.00091 2.10266 A8 2.06254 0.00002 0.00000 0.00045 0.00045 2.06299 A9 2.06268 0.00001 0.00000 0.00029 0.00029 2.06297 A10 2.07765 -0.00004 0.00000 -0.00019 -0.00019 2.07746 A11 2.07522 -0.00002 0.00000 -0.00074 -0.00074 2.07449 A12 1.77763 -0.00001 0.00000 0.00022 0.00022 1.77786 A13 1.98478 0.00010 0.00000 0.00162 0.00162 1.98639 A14 1.75696 -0.00007 0.00000 -0.00203 -0.00203 1.75493 A15 1.68262 0.00003 0.00000 0.00062 0.00062 1.68323 A16 1.77727 0.00004 0.00000 0.00067 0.00067 1.77794 A17 1.75696 -0.00009 0.00000 -0.00201 -0.00201 1.75495 A18 1.68255 0.00003 0.00000 0.00084 0.00084 1.68339 A19 2.07760 -0.00004 0.00000 -0.00022 -0.00022 2.07738 A20 2.07544 -0.00004 0.00000 -0.00109 -0.00109 2.07434 A21 1.98486 0.00010 0.00000 0.00161 0.00161 1.98647 A22 2.10369 -0.00007 0.00000 -0.00111 -0.00111 2.10258 A23 2.06254 0.00003 0.00000 0.00042 0.00042 2.06296 A24 2.06261 0.00003 0.00000 0.00043 0.00043 2.06304 A25 1.77754 0.00000 0.00000 0.00042 0.00042 1.77796 A26 1.75716 -0.00008 0.00000 -0.00227 -0.00227 1.75489 A27 1.68222 0.00007 0.00000 0.00131 0.00132 1.68354 A28 2.07770 -0.00004 0.00000 -0.00017 -0.00017 2.07752 A29 2.07528 -0.00004 0.00000 -0.00113 -0.00113 2.07415 A30 1.98483 0.00009 0.00000 0.00162 0.00162 1.98646 D1 3.10523 -0.00011 0.00000 -0.00296 -0.00296 3.10227 D2 0.31817 -0.00008 0.00000 -0.00251 -0.00251 0.31566 D3 -0.62395 -0.00007 0.00000 -0.00170 -0.00170 -0.62565 D4 2.87218 -0.00003 0.00000 -0.00126 -0.00126 2.87092 D5 1.19502 0.00001 0.00000 -0.00038 -0.00038 1.19463 D6 -1.59204 0.00005 0.00000 0.00006 0.00006 -1.59198 D7 -0.95937 -0.00005 0.00000 -0.00053 -0.00053 -0.95990 D8 -3.10574 0.00002 0.00000 0.00034 0.00034 -3.10540 D9 1.15877 -0.00008 0.00000 -0.00120 -0.00120 1.15757 D10 -3.10563 0.00002 0.00000 0.00030 0.00030 -3.10533 D11 1.03118 0.00009 0.00000 0.00118 0.00117 1.03236 D12 -0.98748 0.00000 0.00000 -0.00037 -0.00037 -0.98785 D13 1.15874 -0.00007 0.00000 -0.00112 -0.00112 1.15762 D14 -0.98763 0.00001 0.00000 -0.00024 -0.00024 -0.98787 D15 -3.00630 -0.00009 0.00000 -0.00179 -0.00179 -3.00809 D16 -3.10492 0.00012 0.00000 0.00264 0.00264 -3.10227 D17 0.62461 0.00003 0.00000 0.00085 0.00085 0.62546 D18 -1.19482 0.00001 0.00000 0.00024 0.00024 -1.19458 D19 -0.31789 0.00009 0.00000 0.00223 0.00223 -0.31566 D20 -2.87154 0.00000 0.00000 0.00044 0.00044 -2.87110 D21 1.59221 -0.00002 0.00000 -0.00017 -0.00017 1.59204 D22 0.95881 0.00005 0.00000 0.00097 0.00097 0.95978 D23 3.10492 -0.00002 0.00000 0.00022 0.00022 3.10513 D24 -1.15953 0.00007 0.00000 0.00168 0.00168 -1.15784 D25 3.10510 -0.00002 0.00000 0.00008 0.00009 3.10519 D26 -1.03198 -0.00009 0.00000 -0.00067 -0.00067 -1.03265 D27 0.98676 0.00000 0.00000 0.00080 0.00080 0.98756 D28 -1.15942 0.00007 0.00000 0.00149 0.00149 -1.15792 D29 0.98669 0.00000 0.00000 0.00074 0.00074 0.98743 D30 3.00543 0.00009 0.00000 0.00221 0.00221 3.00764 D31 -1.19478 -0.00001 0.00000 0.00030 0.00030 -1.19448 D32 1.59243 -0.00004 0.00000 -0.00042 -0.00042 1.59201 D33 -3.10462 0.00010 0.00000 0.00240 0.00240 -3.10222 D34 -0.31741 0.00007 0.00000 0.00168 0.00168 -0.31573 D35 0.62443 0.00004 0.00000 0.00133 0.00133 0.62576 D36 -2.87155 0.00001 0.00000 0.00061 0.00061 -2.87094 D37 1.19524 0.00000 0.00000 -0.00070 -0.00070 1.19454 D38 3.10553 -0.00012 0.00000 -0.00325 -0.00325 3.10229 D39 -0.62368 -0.00008 0.00000 -0.00213 -0.00213 -0.62581 D40 -1.59195 0.00003 0.00000 0.00003 0.00003 -1.59192 D41 0.31834 -0.00008 0.00000 -0.00252 -0.00252 0.31582 D42 2.87231 -0.00004 0.00000 -0.00140 -0.00140 2.87091 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.003995 0.001800 NO RMS Displacement 0.001161 0.001200 YES Predicted change in Energy=-3.001418D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.317912 -3.400973 -1.229008 2 6 0 -2.033094 -3.102302 -1.665043 3 1 0 -4.114929 -2.709657 -1.440215 4 1 0 -3.630473 -4.428421 -1.202482 5 6 0 -0.973450 -3.950498 -1.368588 6 1 0 -1.810152 -2.083789 -1.930324 7 1 0 0.017890 -3.678314 -1.686294 8 1 0 -1.147256 -5.010446 -1.350078 9 6 0 -0.799164 -3.714446 0.630155 10 6 0 -2.084008 -4.013065 1.066252 11 1 0 -0.002242 -4.405841 0.841459 12 1 0 -0.486464 -2.687051 0.603550 13 6 0 -3.143566 -3.164852 0.769647 14 1 0 -2.306951 -5.031570 1.331540 15 1 0 -4.134951 -3.436856 1.087341 16 1 0 -2.969418 -2.104951 0.751391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389277 0.000000 3 H 1.075994 2.130436 0.000000 4 H 1.074266 2.127011 1.801489 0.000000 5 C 2.412045 1.389304 3.378418 2.704768 0.000000 6 H 2.121357 1.075846 2.438015 3.056243 2.121371 7 H 3.378403 2.130440 4.251946 3.755967 1.076000 8 H 2.704961 2.127188 3.756174 2.554781 1.074264 9 C 3.146243 2.676796 4.036128 3.447409 2.020166 10 C 2.676825 2.879593 3.479351 2.776909 2.676882 11 H 4.036120 3.479386 4.999727 4.164404 2.456602 12 H 3.447471 2.776871 4.164522 4.022302 2.392234 13 C 2.020092 2.676711 2.456468 2.392274 3.146219 14 H 3.199577 3.574435 4.042609 2.921774 3.199631 15 H 2.456484 3.479275 2.630163 2.545778 4.036150 16 H 2.392300 2.776791 2.545781 3.106948 3.447352 6 7 8 9 10 6 H 0.000000 7 H 2.437990 0.000000 8 H 3.056377 1.801439 0.000000 9 C 3.199561 2.456587 2.392093 0.000000 10 C 3.574432 3.479446 2.776855 1.389309 0.000000 11 H 4.042678 2.630444 2.545475 1.075993 2.130389 12 H 2.921745 2.545656 3.106683 1.074258 2.127100 13 C 3.199458 4.036099 3.447421 2.411998 1.389281 14 H 4.424475 4.042711 2.921715 2.121363 1.075841 15 H 4.042497 4.999745 4.164556 3.378395 2.130453 16 H 2.921633 4.164347 4.022232 2.704658 2.126966 11 12 13 14 15 11 H 0.000000 12 H 1.801475 0.000000 13 C 3.378333 2.704824 0.000000 14 H 2.437909 3.056291 2.121388 0.000000 15 H 4.251903 3.756025 1.075993 2.438099 0.000000 16 H 3.755841 2.554556 1.074267 3.056228 1.801472 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 -0.977079 -1.205863 -0.256810 2 6 0 -1.412731 0.000198 0.277713 3 1 0 -1.300441 -2.125787 0.198095 4 1 0 -0.823156 -1.277124 -1.317601 5 6 0 -0.976723 1.206182 -0.256762 6 1 0 -1.804525 0.000239 1.279682 7 1 0 -1.299847 2.126160 0.198220 8 1 0 -0.822540 1.277657 -1.317499 9 6 0 0.977083 1.205845 0.256765 10 6 0 1.412789 -0.000256 -0.277706 11 1 0 1.300550 2.125689 -0.198228 12 1 0 0.823095 1.277258 1.317527 13 6 0 0.976633 -1.206153 0.256787 14 1 0 1.804590 -0.000301 -1.279668 15 1 0 1.299720 -2.126214 -0.198035 16 1 0 0.822718 -1.277298 1.317588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915576 4.0337251 2.4719531 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7676530501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\chair TS_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000002 -0.000879 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322202 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0017 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 -0.000036393 -0.000039933 -0.000006212 2 6 0.000045995 0.000023106 0.000073489 3 1 0.000023576 0.000006365 -0.000041861 4 1 -0.000027971 0.000018103 0.000032763 5 6 0.000009964 -0.000030524 -0.000019397 6 1 0.000003344 0.000001489 0.000005019 7 1 -0.000024953 0.000020460 -0.000032663 8 1 0.000011282 0.000008448 0.000007466 9 6 0.000016768 0.000023924 0.000050989 10 6 0.000015551 -0.000048386 -0.000109610 11 1 -0.000015129 -0.000004519 0.000032374 12 1 0.000020632 -0.000011451 -0.000025698 13 6 -0.000018968 0.000059244 0.000034319 14 1 -0.000004375 -0.000004934 -0.000003836 15 1 0.000021394 -0.000020144 0.000037794 16 1 -0.000040716 -0.000001249 -0.000034935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109610 RMS 0.000032336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041441 RMS 0.000017070 Search for a saddle point. Step number 6 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06353 0.00849 0.01346 0.01518 0.01607 Eigenvalues --- 0.02132 0.02568 0.03311 0.03600 0.03958 Eigenvalues --- 0.04021 0.04843 0.05513 0.05945 0.06068 Eigenvalues --- 0.06092 0.06138 0.06402 0.06744 0.07365 Eigenvalues --- 0.07810 0.08184 0.10534 0.13354 0.13736 Eigenvalues --- 0.14214 0.14366 0.16747 0.33957 0.38881 Eigenvalues --- 0.38919 0.39545 0.39651 0.39730 0.39767 Eigenvalues --- 0.40208 0.40248 0.40396 0.40430 0.45356 Eigenvalues --- 0.48693 0.53719 Eigenvectors required to have negative eigenvalues: R4 R9 R13 R1 R5 1 0.55153 -0.54344 -0.14608 -0.14563 0.14524 R10 D33 D16 D1 D34 1 0.14506 -0.13285 -0.12881 -0.12850 -0.12480 RFO step: Lambda0=2.609522431D-09 Lambda=-5.55658161D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042842 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62535 0.00004 0.00000 0.00002 0.00002 2.62537 R2 2.03333 -0.00001 0.00000 0.00000 0.00000 2.03333 R3 2.03007 -0.00001 0.00000 -0.00004 -0.00004 2.03003 R4 3.81742 -0.00002 0.00000 0.00055 0.00055 3.81797 R5 2.62540 -0.00001 0.00000 -0.00006 -0.00006 2.62535 R6 2.03305 0.00000 0.00000 0.00001 0.00001 2.03307 R7 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R8 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03003 R9 3.81756 0.00000 0.00000 0.00048 0.00048 3.81804 R10 2.62541 0.00000 0.00000 -0.00007 -0.00007 2.62535 R11 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R12 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03003 R13 2.62536 0.00004 0.00000 0.00001 0.00001 2.62537 R14 2.03305 0.00000 0.00000 0.00002 0.00002 2.03307 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R16 2.03007 -0.00001 0.00000 -0.00004 -0.00004 2.03003 A1 2.07750 -0.00001 0.00000 -0.00047 -0.00047 2.07704 A2 2.07424 0.00001 0.00000 0.00045 0.00045 2.07468 A3 1.77785 -0.00001 0.00000 -0.00023 -0.00023 1.77763 A4 1.98649 0.00000 0.00000 0.00007 0.00007 1.98655 A5 1.75487 0.00002 0.00000 0.00048 0.00048 1.75536 A6 1.68351 -0.00001 0.00000 -0.00031 -0.00031 1.68320 A7 2.10266 0.00001 0.00000 0.00045 0.00045 2.10312 A8 2.06299 0.00000 0.00000 -0.00017 -0.00017 2.06282 A9 2.06297 0.00000 0.00000 -0.00012 -0.00012 2.06286 A10 2.07746 -0.00001 0.00000 -0.00036 -0.00036 2.07710 A11 2.07449 0.00000 0.00000 0.00013 0.00013 2.07462 A12 1.77786 0.00000 0.00000 -0.00023 -0.00023 1.77763 A13 1.98639 0.00001 0.00000 0.00015 0.00015 1.98654 A14 1.75493 0.00002 0.00000 0.00041 0.00041 1.75534 A15 1.68323 0.00000 0.00000 0.00000 0.00000 1.68323 A16 1.77794 -0.00002 0.00000 -0.00035 -0.00035 1.77759 A17 1.75495 0.00002 0.00000 0.00037 0.00037 1.75532 A18 1.68339 -0.00001 0.00000 -0.00018 -0.00018 1.68322 A19 2.07738 -0.00001 0.00000 -0.00029 -0.00029 2.07709 A20 2.07434 0.00001 0.00000 0.00032 0.00032 2.07467 A21 1.98647 0.00000 0.00000 0.00007 0.00007 1.98654 A22 2.10258 0.00002 0.00000 0.00056 0.00056 2.10315 A23 2.06296 0.00000 0.00000 -0.00012 -0.00012 2.06284 A24 2.06304 -0.00001 0.00000 -0.00021 -0.00021 2.06282 A25 1.77796 -0.00002 0.00000 -0.00035 -0.00035 1.77761 A26 1.75489 0.00003 0.00000 0.00046 0.00046 1.75535 A27 1.68354 -0.00001 0.00000 -0.00037 -0.00037 1.68317 A28 2.07752 -0.00001 0.00000 -0.00047 -0.00047 2.07706 A29 2.07415 0.00002 0.00000 0.00055 0.00055 2.07471 A30 1.98646 0.00000 0.00000 0.00008 0.00008 1.98653 D1 3.10227 0.00004 0.00000 0.00049 0.00049 3.10277 D2 0.31566 0.00001 0.00000 -0.00001 -0.00001 0.31565 D3 -0.62565 0.00003 0.00000 0.00060 0.00060 -0.62505 D4 2.87092 0.00001 0.00000 0.00010 0.00010 2.87102 D5 1.19463 0.00002 0.00000 0.00025 0.00025 1.19488 D6 -1.59198 0.00000 0.00000 -0.00025 -0.00025 -1.59224 D7 -0.95990 0.00001 0.00000 0.00038 0.00038 -0.95952 D8 -3.10540 0.00002 0.00000 0.00084 0.00084 -3.10456 D9 1.15757 0.00002 0.00000 0.00076 0.00076 1.15833 D10 -3.10533 0.00001 0.00000 0.00079 0.00079 -3.10454 D11 1.03236 0.00002 0.00000 0.00125 0.00125 1.03361 D12 -0.98785 0.00003 0.00000 0.00117 0.00117 -0.98669 D13 1.15762 0.00002 0.00000 0.00070 0.00070 1.15832 D14 -0.98787 0.00003 0.00000 0.00116 0.00116 -0.98672 D15 -3.00809 0.00003 0.00000 0.00107 0.00107 -3.00701 D16 -3.10227 -0.00003 0.00000 -0.00050 -0.00050 -3.10277 D17 0.62546 -0.00002 0.00000 -0.00040 -0.00040 0.62507 D18 -1.19458 -0.00001 0.00000 -0.00030 -0.00030 -1.19488 D19 -0.31566 -0.00001 0.00000 0.00000 0.00000 -0.31566 D20 -2.87110 0.00001 0.00000 0.00010 0.00010 -2.87100 D21 1.59204 0.00001 0.00000 0.00020 0.00020 1.59223 D22 0.95978 -0.00001 0.00000 -0.00027 -0.00027 0.95951 D23 3.10513 -0.00001 0.00000 -0.00056 -0.00056 3.10457 D24 -1.15784 -0.00001 0.00000 -0.00046 -0.00046 -1.15830 D25 3.10519 -0.00002 0.00000 -0.00059 -0.00059 3.10460 D26 -1.03265 -0.00002 0.00000 -0.00088 -0.00088 -1.03353 D27 0.98756 -0.00002 0.00000 -0.00078 -0.00078 0.98678 D28 -1.15792 -0.00001 0.00000 -0.00035 -0.00035 -1.15827 D29 0.98743 -0.00001 0.00000 -0.00064 -0.00064 0.98679 D30 3.00764 -0.00001 0.00000 -0.00054 -0.00054 3.00710 D31 -1.19448 -0.00001 0.00000 -0.00042 -0.00042 -1.19489 D32 1.59201 0.00001 0.00000 0.00024 0.00024 1.59225 D33 -3.10222 -0.00003 0.00000 -0.00052 -0.00052 -3.10273 D34 -0.31573 0.00000 0.00000 0.00014 0.00014 -0.31559 D35 0.62576 -0.00003 0.00000 -0.00073 -0.00073 0.62503 D36 -2.87094 0.00000 0.00000 -0.00007 -0.00007 -2.87102 D37 1.19454 0.00002 0.00000 0.00037 0.00037 1.19491 D38 3.10229 0.00004 0.00000 0.00051 0.00051 3.10280 D39 -0.62581 0.00004 0.00000 0.00083 0.00083 -0.62498 D40 -1.59192 -0.00001 0.00000 -0.00031 -0.00031 -1.59223 D41 0.31582 0.00001 0.00000 -0.00017 -0.00017 0.31565 D42 2.87091 0.00001 0.00000 0.00016 0.00016 2.87106 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001494 0.001800 YES RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-2.765237D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0201 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3893 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0758 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(5,9) 2.0202 -DE/DX = 0.0 ! ! R10 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0743 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3893 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0758 -DE/DX = 0.0 ! ! R15 R(13,15) 1.076 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0321 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8449 -DE/DX = 0.0 ! ! A3 A(2,1,13) 101.8636 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8172 -DE/DX = 0.0 ! ! A5 A(3,1,13) 100.5467 -DE/DX = 0.0 ! ! A6 A(4,1,13) 96.4579 -DE/DX = 0.0 ! ! A7 A(1,2,5) 120.4738 -DE/DX = 0.0 ! ! A8 A(1,2,6) 118.2006 -DE/DX = 0.0 ! ! A9 A(5,2,6) 118.1997 -DE/DX = 0.0 ! ! A10 A(2,5,7) 119.0298 -DE/DX = 0.0 ! ! A11 A(2,5,8) 118.8593 -DE/DX = 0.0 ! ! A12 A(2,5,9) 101.8638 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8119 -DE/DX = 0.0 ! ! A14 A(7,5,9) 100.5499 -DE/DX = 0.0 ! ! A15 A(8,5,9) 96.4422 -DE/DX = 0.0 ! ! A16 A(5,9,10) 101.8684 -DE/DX = 0.0 ! ! A17 A(5,9,11) 100.5512 -DE/DX = 0.0 ! ! A18 A(5,9,12) 96.4514 -DE/DX = 0.0 ! ! A19 A(10,9,11) 119.0251 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8511 -DE/DX = 0.0 ! ! A21 A(11,9,12) 113.8165 -DE/DX = 0.0 ! ! A22 A(9,10,13) 120.4692 -DE/DX = 0.0 ! ! A23 A(9,10,14) 118.1988 -DE/DX = 0.0 ! ! A24 A(13,10,14) 118.2034 -DE/DX = 0.0 ! ! A25 A(1,13,10) 101.8698 -DE/DX = 0.0 ! ! A26 A(1,13,15) 100.5478 -DE/DX = 0.0 ! ! A27 A(1,13,16) 96.4595 -DE/DX = 0.0 ! ! A28 A(10,13,15) 119.0334 -DE/DX = 0.0 ! ! A29 A(10,13,16) 118.8402 -DE/DX = 0.0 ! ! A30 A(15,13,16) 113.8155 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.7472 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 18.0858 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -35.8471 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 164.4916 -DE/DX = 0.0 ! ! D5 D(13,1,2,5) 68.4475 -DE/DX = 0.0 ! ! D6 D(13,1,2,6) -91.2138 -DE/DX = 0.0 ! ! D7 D(2,1,13,10) -54.9983 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -177.9263 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 66.3241 -DE/DX = 0.0 ! ! D10 D(3,1,13,10) -177.9223 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 59.1498 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) -56.5999 -DE/DX = 0.0 ! ! D13 D(4,1,13,10) 66.3269 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) -56.601 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -172.3506 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) -177.7472 -DE/DX = 0.0 ! ! D17 D(1,2,5,8) 35.8365 -DE/DX = 0.0 ! ! D18 D(1,2,5,9) -68.4446 -DE/DX = 0.0 ! ! D19 D(6,2,5,7) -18.0857 -DE/DX = 0.0 ! ! D20 D(6,2,5,8) -164.502 -DE/DX = 0.0 ! ! D21 D(6,2,5,9) 91.2169 -DE/DX = 0.0 ! ! D22 D(2,5,9,10) 54.9914 -DE/DX = 0.0 ! ! D23 D(2,5,9,11) 177.9111 -DE/DX = 0.0 ! ! D24 D(2,5,9,12) -66.3396 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) 177.914 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) -59.1663 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) 56.583 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) -66.3441 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) 56.5756 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) 172.3248 -DE/DX = 0.0 ! ! D31 D(5,9,10,13) -68.4386 -DE/DX = 0.0 ! ! D32 D(5,9,10,14) 91.2152 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) -177.7439 -DE/DX = 0.0 ! ! D34 D(11,9,10,14) -18.0901 -DE/DX = 0.0 ! ! D35 D(12,9,10,13) 35.8534 -DE/DX = 0.0 ! ! D36 D(12,9,10,14) -164.4928 -DE/DX = 0.0 ! ! D37 D(9,10,13,1) 68.4423 -DE/DX = 0.0 ! ! D38 D(9,10,13,15) 177.7479 -DE/DX = 0.0 ! ! D39 D(9,10,13,16) -35.8564 -DE/DX = 0.0 ! ! D40 D(14,10,13,1) -91.2105 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) 18.095 -DE/DX = 0.0 ! ! D42 D(14,10,13,16) 164.4908 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.317912 -3.400973 -1.229008 2 6 0 -2.033094 -3.102302 -1.665043 3 1 0 -4.114929 -2.709657 -1.440215 4 1 0 -3.630473 -4.428421 -1.202482 5 6 0 -0.973450 -3.950498 -1.368588 6 1 0 -1.810152 -2.083789 -1.930324 7 1 0 0.017890 -3.678314 -1.686294 8 1 0 -1.147256 -5.010446 -1.350078 9 6 0 -0.799164 -3.714446 0.630155 10 6 0 -2.084008 -4.013065 1.066252 11 1 0 -0.002242 -4.405841 0.841459 12 1 0 -0.486464 -2.687051 0.603550 13 6 0 -3.143566 -3.164852 0.769647 14 1 0 -2.306951 -5.031570 1.331540 15 1 0 -4.134951 -3.436856 1.087341 16 1 0 -2.969418 -2.104951 0.751391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389277 0.000000 3 H 1.075994 2.130436 0.000000 4 H 1.074266 2.127011 1.801489 0.000000 5 C 2.412045 1.389304 3.378418 2.704768 0.000000 6 H 2.121357 1.075846 2.438015 3.056243 2.121371 7 H 3.378403 2.130440 4.251946 3.755967 1.076000 8 H 2.704961 2.127188 3.756174 2.554781 1.074264 9 C 3.146243 2.676796 4.036128 3.447409 2.020166 10 C 2.676825 2.879593 3.479351 2.776909 2.676882 11 H 4.036120 3.479386 4.999727 4.164404 2.456602 12 H 3.447471 2.776871 4.164522 4.022302 2.392234 13 C 2.020092 2.676711 2.456468 2.392274 3.146219 14 H 3.199577 3.574435 4.042609 2.921774 3.199631 15 H 2.456484 3.479275 2.630163 2.545778 4.036150 16 H 2.392300 2.776791 2.545781 3.106948 3.447352 6 7 8 9 10 6 H 0.000000 7 H 2.437990 0.000000 8 H 3.056377 1.801439 0.000000 9 C 3.199561 2.456587 2.392093 0.000000 10 C 3.574432 3.479446 2.776855 1.389309 0.000000 11 H 4.042678 2.630444 2.545475 1.075993 2.130389 12 H 2.921745 2.545656 3.106683 1.074258 2.127100 13 C 3.199458 4.036099 3.447421 2.411998 1.389281 14 H 4.424475 4.042711 2.921715 2.121363 1.075841 15 H 4.042497 4.999745 4.164556 3.378395 2.130453 16 H 2.921633 4.164347 4.022232 2.704658 2.126966 11 12 13 14 15 11 H 0.000000 12 H 1.801475 0.000000 13 C 3.378333 2.704824 0.000000 14 H 2.437909 3.056291 2.121388 0.000000 15 H 4.251903 3.756025 1.075993 2.438099 0.000000 16 H 3.755841 2.554556 1.074267 3.056228 1.801472 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 -0.977079 -1.205863 -0.256810 2 6 0 -1.412731 0.000198 0.277713 3 1 0 -1.300441 -2.125787 0.198095 4 1 0 -0.823156 -1.277124 -1.317601 5 6 0 -0.976723 1.206182 -0.256762 6 1 0 -1.804525 0.000239 1.279682 7 1 0 -1.299847 2.126160 0.198220 8 1 0 -0.822540 1.277657 -1.317499 9 6 0 0.977083 1.205845 0.256765 10 6 0 1.412789 -0.000256 -0.277706 11 1 0 1.300550 2.125689 -0.198228 12 1 0 0.823095 1.277258 1.317527 13 6 0 0.976633 -1.206153 0.256787 14 1 0 1.804590 -0.000301 -1.279668 15 1 0 1.299720 -2.126214 -0.198035 16 1 0 0.822718 -1.277298 1.317588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915576 4.0337251 2.4719531 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10058 -1.03227 -0.95523 -0.87198 Alpha occ. eigenvalues -- -0.76463 -0.74767 -0.65474 -0.63082 -0.60678 Alpha occ. eigenvalues -- -0.57215 -0.52888 -0.50795 -0.50760 -0.50297 Alpha occ. eigenvalues -- -0.47899 -0.33718 -0.28103 Alpha virt. eigenvalues -- 0.14408 0.20689 0.28006 0.28798 0.30975 Alpha virt. eigenvalues -- 0.32777 0.33091 0.34110 0.37762 0.38016 Alpha virt. eigenvalues -- 0.38454 0.38829 0.41865 0.53031 0.53980 Alpha virt. eigenvalues -- 0.57310 0.57343 0.88007 0.88850 0.89359 Alpha virt. eigenvalues -- 0.93605 0.97952 0.98259 1.06964 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09161 1.12116 1.14699 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28940 1.29566 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34285 1.38375 1.40626 1.41961 1.43376 Alpha virt. eigenvalues -- 1.45984 1.48876 1.61252 1.62731 1.67679 Alpha virt. eigenvalues -- 1.77707 1.95861 2.00045 2.28245 2.30835 Alpha virt. eigenvalues -- 2.75486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373337 0.438411 0.387634 0.397084 -0.112970 -0.042361 2 C 0.438411 5.303742 -0.044430 -0.049784 0.438480 0.407669 3 H 0.387634 -0.044430 0.471717 -0.024072 0.003387 -0.002375 4 H 0.397084 -0.049784 -0.024072 0.474458 0.000553 0.002276 5 C -0.112970 0.438480 0.003387 0.000553 5.373292 -0.042358 6 H -0.042361 0.407669 -0.002375 0.002276 -0.042358 0.468716 7 H 0.003387 -0.044434 -0.000062 -0.000042 0.387632 -0.002375 8 H 0.000555 -0.049755 -0.000042 0.001860 0.397078 0.002275 9 C -0.018478 -0.055819 0.000187 0.000461 0.093309 0.000214 10 C -0.055821 -0.052570 0.001084 -0.006390 -0.055810 0.000009 11 H 0.000187 0.001084 0.000000 -0.000011 -0.010582 -0.000016 12 H 0.000461 -0.006393 -0.000011 -0.000005 -0.021015 0.000398 13 C 0.093349 -0.055832 -0.010587 -0.021011 -0.018479 0.000215 14 H 0.000215 0.000009 -0.000016 0.000398 0.000215 0.000004 15 H -0.010589 0.001084 -0.000293 -0.000563 0.000187 -0.000016 16 H -0.021013 -0.006393 -0.000563 0.000959 0.000461 0.000398 7 8 9 10 11 12 1 C 0.003387 0.000555 -0.018478 -0.055821 0.000187 0.000461 2 C -0.044434 -0.049755 -0.055819 -0.052570 0.001084 -0.006393 3 H -0.000062 -0.000042 0.000187 0.001084 0.000000 -0.000011 4 H -0.000042 0.001860 0.000461 -0.006390 -0.000011 -0.000005 5 C 0.387632 0.397078 0.093309 -0.055810 -0.010582 -0.021015 6 H -0.002375 0.002275 0.000214 0.000009 -0.000016 0.000398 7 H 0.471736 -0.024080 -0.010580 0.001083 -0.000292 -0.000564 8 H -0.024080 0.474445 -0.021020 -0.006391 -0.000564 0.000960 9 C -0.010580 -0.021020 5.373334 0.438472 0.387634 0.397079 10 C 0.001083 -0.006391 0.438472 5.303754 -0.044439 -0.049768 11 H -0.000292 -0.000564 0.387634 -0.044439 0.471743 -0.024076 12 H -0.000564 0.000960 0.397079 -0.049768 -0.024076 0.474458 13 C 0.000188 0.000461 -0.112990 0.438417 0.003388 0.000554 14 H -0.000016 0.000398 -0.042364 0.407670 -0.002376 0.002275 15 H 0.000000 -0.000011 0.003387 -0.044424 -0.000062 -0.000042 16 H -0.000011 -0.000005 0.000552 -0.049792 -0.000042 0.001862 13 14 15 16 1 C 0.093349 0.000215 -0.010589 -0.021013 2 C -0.055832 0.000009 0.001084 -0.006393 3 H -0.010587 -0.000016 -0.000293 -0.000563 4 H -0.021011 0.000398 -0.000563 0.000959 5 C -0.018479 0.000215 0.000187 0.000461 6 H 0.000215 0.000004 -0.000016 0.000398 7 H 0.000188 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112990 -0.042364 0.003387 0.000552 10 C 0.438417 0.407670 -0.044424 -0.049792 11 H 0.003388 -0.002376 -0.000062 -0.000042 12 H 0.000554 0.002275 -0.000042 0.001862 13 C 5.373350 -0.042359 0.387633 0.397083 14 H -0.042359 0.468733 -0.002375 0.002276 15 H 0.387633 -0.002375 0.471721 -0.024075 16 H 0.397083 0.002276 -0.024075 0.474484 Mulliken charges: 1 1 C -0.433389 2 C -0.225069 3 H 0.218442 4 H 0.223829 5 C -0.433380 6 H 0.207327 7 H 0.218430 8 H 0.223835 9 C -0.433379 10 C -0.225083 11 H 0.218424 12 H 0.223826 13 C -0.433379 14 H 0.207312 15 H 0.218437 16 H 0.223818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008881 2 C -0.017742 5 C 0.008885 9 C 0.008871 10 C -0.017771 13 C 0.008876 Electronic spatial extent (au): = 569.8352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0000 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3785 YY= -35.6413 ZZ= -36.8775 XY= 0.0016 XZ= -2.0242 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4128 YY= 3.3245 ZZ= 2.0883 XY= 0.0016 XZ= -2.0242 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= -0.0011 ZZZ= 0.0001 XYY= -0.0004 XXY= -0.0004 XXZ= 0.0004 XZZ= 0.0001 YZZ= 0.0008 YYZ= -0.0006 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6467 YYYY= -308.1183 ZZZZ= -86.5046 XXXY= 0.0107 XXXZ= -13.2342 YYYX= 0.0024 YYYZ= 0.0009 ZZZX= -2.6533 ZZZY= 0.0003 XXYY= -111.4869 XXZZ= -73.4596 YYZZ= -68.8289 XXYZ= 0.0007 YYXZ= -4.0230 ZZXY= 0.0010 N-N= 2.317676530501D+02 E-N=-1.001875929540D+03 KE= 2.312268357573D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RHF|3-21G|C6H10|IR511|26-Nov-2013|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Car d Required||0,1|C,-3.3179120698,-3.4009729636,-1.2290078514|C,-2.03309 37147,-3.1023018359,-1.6650434102|H,-4.1149292528,-2.7096569746,-1.440 2145945|H,-3.6304729832,-4.4284208559,-1.2024815559|C,-0.9734503494,-3 .9504975311,-1.3685881248|H,-1.8101521229,-2.0837894529,-1.9303240364| H,0.0178901618,-3.6783138867,-1.6862941384|H,-1.1472557835,-5.01044647 24,-1.3500782784|C,-0.799163567,-3.7144459373,0.6301548441|C,-2.084008 1558,-4.0130645924,1.0662515628|H,-0.0022418702,-4.4058413208,0.841459 1366|H,-0.4864637743,-2.6870508349,0.6035501906|C,-3.1435662434,-3.164 8518434,0.7696470823|H,-2.3069511461,-5.0315699291,1.3315403187|H,-4.1 349513643,-3.4368564315,1.0873412826|H,-2.9694176544,-2.1049514078,0.7 513912225||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193222|RMSD=1.3 91e-009|RMSF=3.234e-005|Dipole=-0.0000148,0.0000247,-0.0000671|Quadrup ole=2.3969207,1.8874658,-4.2843865,-0.1769107,-0.5587269,-0.6683844|PG =C01 [X(C6H10)]||@ A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 15:33:00 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\chair TS_Berny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.3179120698,-3.4009729636,-1.2290078514 C,0,-2.0330937147,-3.1023018359,-1.6650434102 H,0,-4.1149292528,-2.7096569746,-1.4402145945 H,0,-3.6304729832,-4.4284208559,-1.2024815559 C,0,-0.9734503494,-3.9504975311,-1.3685881248 H,0,-1.8101521229,-2.0837894529,-1.9303240364 H,0,0.0178901618,-3.6783138867,-1.6862941384 H,0,-1.1472557835,-5.0104464724,-1.3500782784 C,0,-0.799163567,-3.7144459373,0.6301548441 C,0,-2.0840081558,-4.0130645924,1.0662515628 H,0,-0.0022418702,-4.4058413208,0.8414591366 H,0,-0.4864637743,-2.6870508349,0.6035501906 C,0,-3.1435662434,-3.1648518434,0.7696470823 H,0,-2.3069511461,-5.0315699291,1.3315403187 H,0,-4.1349513643,-3.4368564315,1.0873412826 H,0,-2.9694176544,-2.1049514078,0.7513912225 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0201 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.0202 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0758 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0321 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8449 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 101.8636 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.8172 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 100.5467 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 96.4579 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 120.4738 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 118.2006 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 118.1997 calculate D2E/DX2 analytically ! ! A10 A(2,5,7) 119.0298 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 118.8593 calculate D2E/DX2 analytically ! ! A12 A(2,5,9) 101.8638 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.8119 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 100.5499 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 96.4422 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 101.8684 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 100.5512 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 96.4514 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 119.0251 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8511 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 113.8165 calculate D2E/DX2 analytically ! ! A22 A(9,10,13) 120.4692 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 118.1988 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 118.2034 calculate D2E/DX2 analytically ! ! A25 A(1,13,10) 101.8698 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 100.5478 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 96.4595 calculate D2E/DX2 analytically ! ! A28 A(10,13,15) 119.0334 calculate D2E/DX2 analytically ! ! A29 A(10,13,16) 118.8402 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 113.8155 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 177.7472 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 18.0858 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -35.8471 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 164.4916 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,5) 68.4475 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,6) -91.2138 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,10) -54.9983 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) -177.9263 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) 66.3241 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,10) -177.9223 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) 59.1498 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) -56.5999 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,10) 66.3269 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) -56.601 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) -172.3506 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,7) -177.7472 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,8) 35.8365 calculate D2E/DX2 analytically ! ! D18 D(1,2,5,9) -68.4446 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,7) -18.0857 calculate D2E/DX2 analytically ! ! D20 D(6,2,5,8) -164.502 calculate D2E/DX2 analytically ! ! D21 D(6,2,5,9) 91.2169 calculate D2E/DX2 analytically ! ! D22 D(2,5,9,10) 54.9914 calculate D2E/DX2 analytically ! ! D23 D(2,5,9,11) 177.9111 calculate D2E/DX2 analytically ! ! D24 D(2,5,9,12) -66.3396 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,10) 177.914 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) -59.1663 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) 56.583 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,10) -66.3441 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,11) 56.5756 calculate D2E/DX2 analytically ! ! D30 D(8,5,9,12) 172.3248 calculate D2E/DX2 analytically ! ! D31 D(5,9,10,13) -68.4386 calculate D2E/DX2 analytically ! ! D32 D(5,9,10,14) 91.2152 calculate D2E/DX2 analytically ! ! D33 D(11,9,10,13) -177.7439 calculate D2E/DX2 analytically ! ! D34 D(11,9,10,14) -18.0901 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,13) 35.8534 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,14) -164.4928 calculate D2E/DX2 analytically ! ! D37 D(9,10,13,1) 68.4423 calculate D2E/DX2 analytically ! ! D38 D(9,10,13,15) 177.7479 calculate D2E/DX2 analytically ! ! D39 D(9,10,13,16) -35.8564 calculate D2E/DX2 analytically ! ! D40 D(14,10,13,1) -91.2105 calculate D2E/DX2 analytically ! ! D41 D(14,10,13,15) 18.095 calculate D2E/DX2 analytically ! ! D42 D(14,10,13,16) 164.4908 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 -3.317912 -3.400973 -1.229008 2 6 0 -2.033094 -3.102302 -1.665043 3 1 0 -4.114929 -2.709657 -1.440215 4 1 0 -3.630473 -4.428421 -1.202482 5 6 0 -0.973450 -3.950498 -1.368588 6 1 0 -1.810152 -2.083789 -1.930324 7 1 0 0.017890 -3.678314 -1.686294 8 1 0 -1.147256 -5.010446 -1.350078 9 6 0 -0.799164 -3.714446 0.630155 10 6 0 -2.084008 -4.013065 1.066252 11 1 0 -0.002242 -4.405841 0.841459 12 1 0 -0.486464 -2.687051 0.603550 13 6 0 -3.143566 -3.164852 0.769647 14 1 0 -2.306951 -5.031570 1.331540 15 1 0 -4.134951 -3.436856 1.087341 16 1 0 -2.969418 -2.104951 0.751391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389277 0.000000 3 H 1.075994 2.130436 0.000000 4 H 1.074266 2.127011 1.801489 0.000000 5 C 2.412045 1.389304 3.378418 2.704768 0.000000 6 H 2.121357 1.075846 2.438015 3.056243 2.121371 7 H 3.378403 2.130440 4.251946 3.755967 1.076000 8 H 2.704961 2.127188 3.756174 2.554781 1.074264 9 C 3.146243 2.676796 4.036128 3.447409 2.020166 10 C 2.676825 2.879593 3.479351 2.776909 2.676882 11 H 4.036120 3.479386 4.999727 4.164404 2.456602 12 H 3.447471 2.776871 4.164522 4.022302 2.392234 13 C 2.020092 2.676711 2.456468 2.392274 3.146219 14 H 3.199577 3.574435 4.042609 2.921774 3.199631 15 H 2.456484 3.479275 2.630163 2.545778 4.036150 16 H 2.392300 2.776791 2.545781 3.106948 3.447352 6 7 8 9 10 6 H 0.000000 7 H 2.437990 0.000000 8 H 3.056377 1.801439 0.000000 9 C 3.199561 2.456587 2.392093 0.000000 10 C 3.574432 3.479446 2.776855 1.389309 0.000000 11 H 4.042678 2.630444 2.545475 1.075993 2.130389 12 H 2.921745 2.545656 3.106683 1.074258 2.127100 13 C 3.199458 4.036099 3.447421 2.411998 1.389281 14 H 4.424475 4.042711 2.921715 2.121363 1.075841 15 H 4.042497 4.999745 4.164556 3.378395 2.130453 16 H 2.921633 4.164347 4.022232 2.704658 2.126966 11 12 13 14 15 11 H 0.000000 12 H 1.801475 0.000000 13 C 3.378333 2.704824 0.000000 14 H 2.437909 3.056291 2.121388 0.000000 15 H 4.251903 3.756025 1.075993 2.438099 0.000000 16 H 3.755841 2.554556 1.074267 3.056228 1.801472 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 -0.977079 -1.205863 -0.256810 2 6 0 -1.412731 0.000198 0.277713 3 1 0 -1.300441 -2.125787 0.198095 4 1 0 -0.823156 -1.277124 -1.317601 5 6 0 -0.976723 1.206182 -0.256762 6 1 0 -1.804525 0.000239 1.279682 7 1 0 -1.299847 2.126160 0.198220 8 1 0 -0.822540 1.277657 -1.317499 9 6 0 0.977083 1.205845 0.256765 10 6 0 1.412789 -0.000256 -0.277706 11 1 0 1.300550 2.125689 -0.198228 12 1 0 0.823095 1.277258 1.317527 13 6 0 0.976633 -1.206153 0.256787 14 1 0 1.804590 -0.000301 -1.279668 15 1 0 1.299720 -2.126214 -0.198035 16 1 0 0.822718 -1.277298 1.317588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915576 4.0337251 2.4719531 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7676530501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\chair TS_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322202 A.U. after 1 cycles NFock= 1 Conv=0.26D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.37D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.11D-03 2.55D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.68D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.64D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.32D-10 5.51D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.06D-11 1.54D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.07D-12 4.53D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.87D-14 8.06D-08. InvSVY: IOpt=1 It= 1 EMax= 7.04D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 7.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-12 5.58D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 298 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10058 -1.03227 -0.95523 -0.87198 Alpha occ. eigenvalues -- -0.76463 -0.74767 -0.65474 -0.63082 -0.60678 Alpha occ. eigenvalues -- -0.57215 -0.52888 -0.50795 -0.50760 -0.50297 Alpha occ. eigenvalues -- -0.47899 -0.33718 -0.28103 Alpha virt. eigenvalues -- 0.14408 0.20689 0.28006 0.28798 0.30975 Alpha virt. eigenvalues -- 0.32777 0.33091 0.34110 0.37762 0.38016 Alpha virt. eigenvalues -- 0.38454 0.38829 0.41865 0.53031 0.53980 Alpha virt. eigenvalues -- 0.57310 0.57343 0.88007 0.88850 0.89359 Alpha virt. eigenvalues -- 0.93605 0.97952 0.98259 1.06964 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09161 1.12116 1.14699 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28940 1.29566 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34285 1.38375 1.40626 1.41961 1.43376 Alpha virt. eigenvalues -- 1.45984 1.48876 1.61252 1.62731 1.67679 Alpha virt. eigenvalues -- 1.77707 1.95861 2.00045 2.28245 2.30835 Alpha virt. eigenvalues -- 2.75486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373337 0.438411 0.387634 0.397084 -0.112970 -0.042361 2 C 0.438411 5.303742 -0.044430 -0.049784 0.438480 0.407669 3 H 0.387634 -0.044430 0.471717 -0.024072 0.003387 -0.002375 4 H 0.397084 -0.049784 -0.024072 0.474458 0.000553 0.002276 5 C -0.112970 0.438480 0.003387 0.000553 5.373292 -0.042358 6 H -0.042361 0.407669 -0.002375 0.002276 -0.042358 0.468716 7 H 0.003387 -0.044434 -0.000062 -0.000042 0.387632 -0.002375 8 H 0.000555 -0.049755 -0.000042 0.001860 0.397078 0.002275 9 C -0.018478 -0.055819 0.000187 0.000461 0.093309 0.000214 10 C -0.055821 -0.052570 0.001084 -0.006390 -0.055810 0.000009 11 H 0.000187 0.001084 0.000000 -0.000011 -0.010582 -0.000016 12 H 0.000461 -0.006393 -0.000011 -0.000005 -0.021015 0.000398 13 C 0.093349 -0.055832 -0.010587 -0.021011 -0.018479 0.000215 14 H 0.000215 0.000009 -0.000016 0.000398 0.000215 0.000004 15 H -0.010589 0.001084 -0.000293 -0.000563 0.000187 -0.000016 16 H -0.021013 -0.006393 -0.000563 0.000959 0.000461 0.000398 7 8 9 10 11 12 1 C 0.003387 0.000555 -0.018478 -0.055821 0.000187 0.000461 2 C -0.044434 -0.049755 -0.055819 -0.052570 0.001084 -0.006393 3 H -0.000062 -0.000042 0.000187 0.001084 0.000000 -0.000011 4 H -0.000042 0.001860 0.000461 -0.006390 -0.000011 -0.000005 5 C 0.387632 0.397078 0.093309 -0.055810 -0.010582 -0.021015 6 H -0.002375 0.002275 0.000214 0.000009 -0.000016 0.000398 7 H 0.471736 -0.024080 -0.010580 0.001083 -0.000292 -0.000564 8 H -0.024080 0.474445 -0.021020 -0.006391 -0.000564 0.000960 9 C -0.010580 -0.021020 5.373334 0.438472 0.387634 0.397079 10 C 0.001083 -0.006391 0.438472 5.303754 -0.044439 -0.049768 11 H -0.000292 -0.000564 0.387634 -0.044439 0.471743 -0.024076 12 H -0.000564 0.000960 0.397079 -0.049768 -0.024076 0.474458 13 C 0.000188 0.000461 -0.112990 0.438417 0.003388 0.000554 14 H -0.000016 0.000398 -0.042364 0.407670 -0.002376 0.002275 15 H 0.000000 -0.000011 0.003387 -0.044424 -0.000062 -0.000042 16 H -0.000011 -0.000005 0.000552 -0.049792 -0.000042 0.001862 13 14 15 16 1 C 0.093349 0.000215 -0.010589 -0.021013 2 C -0.055832 0.000009 0.001084 -0.006393 3 H -0.010587 -0.000016 -0.000293 -0.000563 4 H -0.021011 0.000398 -0.000563 0.000959 5 C -0.018479 0.000215 0.000187 0.000461 6 H 0.000215 0.000004 -0.000016 0.000398 7 H 0.000188 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112990 -0.042364 0.003387 0.000552 10 C 0.438417 0.407670 -0.044424 -0.049792 11 H 0.003388 -0.002376 -0.000062 -0.000042 12 H 0.000554 0.002275 -0.000042 0.001862 13 C 5.373350 -0.042359 0.387633 0.397083 14 H -0.042359 0.468733 -0.002375 0.002276 15 H 0.387633 -0.002375 0.471721 -0.024075 16 H 0.397083 0.002276 -0.024075 0.474484 Mulliken charges: 1 1 C -0.433389 2 C -0.225069 3 H 0.218442 4 H 0.223829 5 C -0.433380 6 H 0.207327 7 H 0.218430 8 H 0.223835 9 C -0.433379 10 C -0.225083 11 H 0.218424 12 H 0.223826 13 C -0.433379 14 H 0.207312 15 H 0.218437 16 H 0.223818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008881 2 C -0.017742 5 C 0.008885 9 C 0.008871 10 C -0.017771 13 C 0.008876 APT charges: 1 1 C 0.084175 2 C -0.212491 3 H 0.018056 4 H -0.009739 5 C 0.084155 6 H 0.027514 7 H 0.018048 8 H -0.009725 9 C 0.084233 10 C -0.212557 11 H 0.018032 12 H -0.009744 13 C 0.084245 14 H 0.027513 15 H 0.018045 16 H -0.009760 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092492 2 C -0.184976 5 C 0.092478 9 C 0.092521 10 C -0.185044 13 C 0.092530 Electronic spatial extent (au): = 569.8352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0000 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3785 YY= -35.6413 ZZ= -36.8775 XY= 0.0016 XZ= -2.0242 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4128 YY= 3.3245 ZZ= 2.0883 XY= 0.0016 XZ= -2.0242 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= -0.0011 ZZZ= 0.0001 XYY= -0.0004 XXY= -0.0004 XXZ= 0.0004 XZZ= 0.0001 YZZ= 0.0008 YYZ= -0.0006 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6467 YYYY= -308.1183 ZZZZ= -86.5046 XXXY= 0.0107 XXXZ= -13.2342 YYYX= 0.0024 YYYZ= 0.0009 ZZZX= -2.6533 ZZZY= 0.0003 XXYY= -111.4869 XXZZ= -73.4596 YYZZ= -68.8289 XXYZ= 0.0007 YYXZ= -4.0230 ZZXY= 0.0010 N-N= 2.317676530501D+02 E-N=-1.001875929539D+03 KE= 2.312268357580D+02 Exact polarizability: 64.169 0.002 70.926 -5.808 0.001 49.764 Approx polarizability: 63.888 0.001 69.174 -7.403 0.001 45.880 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.7469 -3.4730 -0.0002 0.0005 0.0009 1.4887 Low frequencies --- 2.3751 209.5105 396.1534 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0556971 2.5562128 0.4527521 Diagonal vibrational hyperpolarizability: -0.0147037 -0.0075796 0.0003015 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 -- -817.7469 209.5105 396.1534 Red. masses -- 9.8884 2.2187 6.7667 Frc consts -- 3.8959 0.0574 0.6257 IR Inten -- 5.8838 1.5760 0.0000 Raman Activ -- 0.0000 0.0000 16.8516 Depolar (P) -- 0.3840 0.6355 0.3855 Depolar (U) -- 0.5550 0.7771 0.5565 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 3 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.24 0.01 0.02 4 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 5 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 6 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 7 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.24 -0.01 0.02 8 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 9 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 10 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 11 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 12 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 13 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 14 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 15 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.24 0.01 -0.02 16 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 4 5 6 A A A Frequencies -- 419.2949 422.1805 497.2333 Red. masses -- 4.3746 1.9983 1.8037 Frc consts -- 0.4531 0.2098 0.2628 IR Inten -- 0.0002 6.3548 0.0000 Raman Activ -- 17.2011 0.0006 3.8762 Depolar (P) -- 0.7500 0.7499 0.5414 Depolar (U) -- 0.8571 0.8571 0.7025 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 3 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 4 1 0.26 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 5 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 6 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 8 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 9 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 10 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 11 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 12 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 13 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 14 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 15 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 16 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.1397 574.7539 876.3563 Red. masses -- 1.5776 2.6382 1.6032 Frc consts -- 0.2593 0.5135 0.7254 IR Inten -- 1.2914 0.0000 172.0241 Raman Activ -- 0.0000 36.2920 0.0095 Depolar (P) -- 0.7481 0.7496 0.7192 Depolar (U) -- 0.8559 0.8569 0.8366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.14 0.00 0.01 3 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.35 0.03 -0.11 4 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 5 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 6 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.32 0.00 -0.17 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.35 -0.03 -0.11 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 9 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 10 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 11 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.37 0.03 -0.12 12 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.15 0.03 0.03 13 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 14 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.34 0.00 -0.18 15 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.37 -0.03 -0.12 16 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.15 -0.03 0.03 10 11 12 A A A Frequencies -- 876.8743 905.4294 909.6671 Red. masses -- 1.3915 1.1818 1.1450 Frc consts -- 0.6304 0.5708 0.5582 IR Inten -- 0.1687 30.1465 0.0002 Raman Activ -- 9.7338 0.0000 0.7416 Depolar (P) -- 0.7216 0.4875 0.7500 Depolar (U) -- 0.8383 0.6555 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 2 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 3 1 0.32 0.02 0.16 -0.42 0.02 -0.17 0.21 0.11 0.25 4 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 5 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 6 1 0.43 0.00 0.17 0.00 0.11 0.00 0.00 -0.06 0.00 7 1 0.32 -0.02 0.16 0.42 0.02 0.17 -0.21 0.11 -0.25 8 1 -0.14 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 9 6 -0.01 -0.03 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 10 6 0.10 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 11 1 -0.30 -0.02 -0.15 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 12 1 0.13 0.06 0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 13 6 -0.01 0.03 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 14 1 -0.41 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 15 1 -0.30 0.02 -0.15 0.42 0.02 0.17 0.21 -0.11 0.26 16 1 0.13 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1395 1087.1417 1097.1072 Red. masses -- 1.2973 1.9468 1.2732 Frc consts -- 0.7939 1.3557 0.9029 IR Inten -- 3.4753 0.0000 38.3422 Raman Activ -- 0.0000 36.5548 0.0000 Depolar (P) -- 0.1046 0.1282 0.1083 Depolar (U) -- 0.1895 0.2273 0.1954 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 2 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 3 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 4 1 0.24 0.29 0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 5 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 6 1 0.00 0.20 0.00 0.33 0.00 0.18 0.42 0.00 0.16 7 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 8 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 9 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 10 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 11 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 12 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.25 0.08 0.05 13 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 14 1 0.00 0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 15 1 0.01 -0.15 0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 16 1 -0.24 0.29 -0.10 0.02 0.09 0.01 0.25 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.5137 1135.3245 1137.5383 Red. masses -- 1.0522 1.7023 1.0261 Frc consts -- 0.7604 1.2928 0.7823 IR Inten -- 0.0000 4.2838 2.7763 Raman Activ -- 3.5705 0.0000 0.0000 Depolar (P) -- 0.7500 0.7487 0.2388 Depolar (U) -- 0.8571 0.8563 0.3855 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.01 0.01 0.01 2 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 3 1 -0.26 0.16 0.10 -0.31 0.26 0.09 -0.24 0.12 0.06 4 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 5 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 6 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 7 1 0.26 0.16 -0.10 -0.31 -0.26 0.10 0.24 0.12 -0.06 8 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 9 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 10 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 11 1 0.26 -0.16 -0.10 -0.31 0.26 0.10 -0.24 0.12 0.06 12 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 13 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 14 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 15 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 16 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 19 20 21 A A A Frequencies -- 1165.0611 1222.1088 1247.5629 Red. masses -- 1.2569 1.1712 1.2330 Frc consts -- 1.0052 1.0306 1.1307 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9868 12.6964 7.7048 Depolar (P) -- 0.6660 0.0866 0.7500 Depolar (U) -- 0.7995 0.1594 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 2 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 3 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 4 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 5 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 6 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 7 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 8 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 9 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 10 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 11 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 12 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 13 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 14 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 15 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 16 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.3559 1367.7229 1391.7012 Red. masses -- 1.3421 1.4593 1.8717 Frc consts -- 1.2701 1.6084 2.1359 IR Inten -- 6.2055 2.9290 0.0000 Raman Activ -- 0.0000 0.0001 23.9165 Depolar (P) -- 0.5865 0.2323 0.2112 Depolar (U) -- 0.7394 0.3770 0.3487 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 3 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 4 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 5 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 7 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 -0.40 -0.08 -0.06 -0.20 -0.19 0.02 0.19 0.39 -0.03 9 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 10 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 11 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 12 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 -0.19 0.39 0.03 13 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 15 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 16 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.7159 1414.5579 1575.0776 Red. masses -- 1.3659 1.9620 1.4010 Frc consts -- 1.6039 2.3130 2.0479 IR Inten -- 0.0003 1.1704 4.9021 Raman Activ -- 26.0896 0.0059 0.0000 Depolar (P) -- 0.7500 0.7487 0.6933 Depolar (U) -- 0.8571 0.8563 0.8189 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 2 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 4 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 5 6 -0.03 -0.05 0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 7 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 -0.08 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 -0.03 0.05 0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 10 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 11 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 12 1 -0.08 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 13 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 14 1 0.00 -0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 15 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.8695 1677.6876 1679.4811 Red. masses -- 1.2446 1.4317 1.2231 Frc consts -- 1.8911 2.3742 2.0326 IR Inten -- 0.0000 0.1998 11.5604 Raman Activ -- 18.2999 0.0001 0.0008 Depolar (P) -- 0.7500 0.7456 0.7472 Depolar (U) -- 0.8571 0.8543 0.8553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 3 1 -0.07 0.19 0.29 0.01 0.08 0.29 -0.07 0.15 0.32 4 1 0.08 0.26 -0.01 0.11 0.34 -0.03 0.07 0.32 -0.04 5 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 7 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 8 1 -0.08 0.26 0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 9 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 10 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 11 1 0.07 -0.19 -0.29 0.01 0.08 0.29 -0.07 0.15 0.32 12 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 13 6 0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 15 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 16 1 0.08 -0.26 -0.01 -0.11 0.34 0.03 0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7025 1731.8858 3299.1394 Red. masses -- 1.2185 2.5136 1.0604 Frc consts -- 2.0279 4.4420 6.7999 IR Inten -- 0.0005 0.0000 19.1077 Raman Activ -- 18.7433 3.3095 0.0019 Depolar (P) -- 0.7470 0.7500 0.4262 Depolar (U) -- 0.8552 0.8571 0.5977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 2 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 3 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 0.11 0.32 -0.17 4 1 -0.07 -0.33 0.05 -0.04 -0.32 0.06 -0.04 0.01 0.26 5 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 6 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 0.26 7 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 0.11 -0.32 -0.17 8 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.26 9 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.00 -0.03 -0.01 10 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 11 1 -0.06 0.15 0.32 -0.03 0.02 0.22 0.11 0.32 -0.16 12 1 0.07 0.32 -0.05 0.04 0.32 -0.06 -0.04 0.01 0.25 13 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 14 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 0.26 15 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 0.11 -0.32 -0.17 16 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 -0.04 -0.01 0.26 34 35 36 A A A Frequencies -- 3299.5696 3303.9704 3305.9308 Red. masses -- 1.0588 1.0632 1.0571 Frc consts -- 6.7920 6.8384 6.8068 IR Inten -- 0.0003 0.0003 42.1064 Raman Activ -- 48.5382 150.2526 0.0005 Depolar (P) -- 0.7500 0.2645 0.7363 Depolar (U) -- 0.8571 0.4184 0.8481 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 3 1 0.11 0.32 -0.17 -0.10 -0.29 0.15 -0.11 -0.31 0.16 4 1 -0.05 0.01 0.32 0.04 -0.01 -0.23 0.06 -0.01 -0.33 5 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 6 1 0.00 0.00 0.00 0.14 0.00 -0.35 0.00 0.00 0.00 7 1 -0.11 0.32 0.17 -0.10 0.29 0.15 0.11 -0.31 -0.16 8 1 0.05 0.01 -0.32 0.04 0.01 -0.23 -0.06 -0.02 0.33 9 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 10 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 11 1 -0.11 -0.32 0.17 0.10 0.30 -0.15 -0.11 -0.31 0.16 12 1 0.05 -0.01 -0.32 -0.04 0.01 0.23 0.06 -0.02 -0.34 13 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 14 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 0.00 15 1 0.11 -0.32 -0.17 0.10 -0.30 -0.15 0.11 -0.31 -0.16 16 1 -0.05 -0.01 0.32 -0.04 -0.01 0.23 -0.06 -0.01 0.33 37 38 39 A A A Frequencies -- 3316.9029 3319.4501 3372.3397 Red. masses -- 1.0878 1.0838 1.1146 Frc consts -- 7.0513 7.0359 7.4686 IR Inten -- 26.4897 0.0011 6.3077 Raman Activ -- 0.0141 318.7853 0.0008 Depolar (P) -- 0.1265 0.1429 0.6376 Depolar (U) -- 0.2245 0.2501 0.7787 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 3 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 4 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 -0.06 0.03 0.36 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 6 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 8 1 0.04 0.01 -0.22 0.04 0.01 -0.26 0.06 0.03 -0.36 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 10 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 11 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 12 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 -0.06 0.03 0.36 13 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 14 1 -0.23 0.00 0.58 0.21 0.00 -0.53 0.00 0.00 0.00 15 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 16 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 0.06 0.03 -0.36 40 41 42 A A A Frequencies -- 3377.9918 3378.3137 3382.8506 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4933 7.4881 7.4988 IR Inten -- 0.0005 0.0002 43.3097 Raman Activ -- 124.9723 93.3090 0.0020 Depolar (P) -- 0.6421 0.7492 0.6456 Depolar (U) -- 0.7820 0.8566 0.7846 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 0.01 0.02 -0.05 -0.01 -0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 1 -0.09 -0.26 0.13 -0.10 -0.30 0.14 0.09 0.27 -0.13 4 1 -0.05 0.03 0.32 -0.06 0.03 0.40 0.06 -0.03 -0.36 5 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 6 1 -0.06 0.00 0.16 0.00 0.00 0.01 0.06 0.00 -0.16 7 1 -0.10 0.30 0.15 0.09 -0.26 -0.12 0.09 -0.27 -0.13 8 1 -0.06 -0.03 0.37 0.05 0.02 -0.35 0.06 0.03 -0.36 9 6 -0.01 -0.02 0.04 -0.01 -0.02 0.05 -0.01 -0.02 0.04 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 11 1 0.09 0.26 -0.13 0.10 0.30 -0.14 0.09 0.27 -0.13 12 1 0.05 -0.03 -0.32 0.06 -0.03 -0.40 0.06 -0.03 -0.37 13 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 14 1 0.06 0.00 -0.16 0.00 0.00 -0.01 0.06 0.00 -0.16 15 1 0.10 -0.30 -0.15 -0.09 0.26 0.12 0.09 -0.27 -0.13 16 1 0.06 0.03 -0.37 -0.05 -0.02 0.35 0.06 0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.05643 447.41304 730.08714 X 0.99990 0.00011 -0.01380 Y -0.00011 1.00000 0.00000 Z 0.01380 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22036 0.19359 0.11863 Rotational constants (GHZ): 4.59156 4.03373 2.47195 1 imaginary frequencies ignored. Zero-point vibrational energy 400714.9 (Joules/Mol) 95.77317 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.44 569.98 603.27 607.42 715.41 (Kelvin) 759.87 826.94 1260.88 1261.62 1302.71 1308.81 1466.31 1564.15 1578.49 1593.46 1633.48 1636.66 1676.26 1758.34 1794.96 1823.44 1967.85 2002.35 2031.14 2035.23 2266.18 2310.49 2413.82 2416.40 2418.15 2491.79 4746.72 4747.34 4753.67 4756.49 4772.28 4775.94 4852.04 4860.17 4860.63 4867.16 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124119 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495203 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.846 73.260 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.884 7.777 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.785 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.811737D-57 -57.090585 -131.455929 Total V=0 0.129287D+14 13.111553 30.190467 Vib (Bot) 0.216522D-69 -69.664498 -160.408434 Vib (Bot) 1 0.948188D+00 -0.023106 -0.053203 Vib (Bot) 2 0.451181D+00 -0.345649 -0.795887 Vib (Bot) 3 0.418999D+00 -0.377787 -0.869888 Vib (Bot) 4 0.415217D+00 -0.381725 -0.878955 Vib (Bot) 5 0.331346D+00 -0.479718 -1.104592 Vib (Bot) 6 0.303340D+00 -0.518070 -1.192901 Vib (Bot) 7 0.266518D+00 -0.574274 -1.322315 Vib (V=0) 0.344858D+01 0.537640 1.237963 Vib (V=0) 1 0.157194D+01 0.196437 0.452312 Vib (V=0) 2 0.117347D+01 0.069473 0.159967 Vib (V=0) 3 0.115235D+01 0.061584 0.141803 Vib (V=0) 4 0.114993D+01 0.060670 0.139698 Vib (V=0) 5 0.109983D+01 0.041324 0.095151 Vib (V=0) 6 0.108482D+01 0.035358 0.081415 Vib (V=0) 7 0.106660D+01 0.028000 0.064473 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128267D+06 5.108116 11.761871 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036394 -0.000039933 -0.000006211 2 6 0.000045993 0.000023104 0.000073489 3 1 0.000023576 0.000006365 -0.000041861 4 1 -0.000027970 0.000018103 0.000032762 5 6 0.000009964 -0.000030524 -0.000019396 6 1 0.000003345 0.000001490 0.000005019 7 1 -0.000024952 0.000020460 -0.000032664 8 1 0.000011281 0.000008448 0.000007465 9 6 0.000016767 0.000023923 0.000050991 10 6 0.000015550 -0.000048386 -0.000109612 11 1 -0.000015128 -0.000004518 0.000032374 12 1 0.000020632 -0.000011450 -0.000025699 13 6 -0.000018967 0.000059244 0.000034321 14 1 -0.000004375 -0.000004933 -0.000003837 15 1 0.000021394 -0.000020143 0.000037794 16 1 -0.000040717 -0.000001250 -0.000034935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109612 RMS 0.000032337 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041441 RMS 0.000017070 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 --- -0.07440 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02075 0.02902 0.03078 0.04509 0.04662 Eigenvalues --- 0.04989 0.05233 0.06164 0.06299 0.06415 Eigenvalues --- 0.06668 0.06717 0.06844 0.07156 0.08327 Eigenvalues --- 0.08363 0.08707 0.10416 0.12708 0.13924 Eigenvalues --- 0.16255 0.17262 0.18093 0.36649 0.38835 Eigenvalues --- 0.38930 0.39056 0.39131 0.39254 0.39259 Eigenvalues --- 0.39636 0.39712 0.39819 0.39820 0.47157 Eigenvalues --- 0.51470 0.54399 Eigenvectors required to have negative eigenvalues: R4 R9 R10 R5 R13 1 0.55159 -0.55159 0.14748 0.14748 -0.14747 R1 D1 D38 D16 D33 1 -0.14747 -0.11280 -0.11279 -0.11278 -0.11275 Angle between quadratic step and forces= 40.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043936 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62535 0.00004 0.00000 -0.00002 -0.00002 2.62534 R2 2.03333 -0.00001 0.00000 0.00000 0.00000 2.03333 R3 2.03007 -0.00001 0.00000 -0.00005 -0.00005 2.03002 R4 3.81742 -0.00002 0.00000 0.00064 0.00064 3.81806 R5 2.62540 -0.00001 0.00000 -0.00007 -0.00007 2.62534 R6 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R7 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R8 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R9 3.81756 0.00000 0.00000 0.00050 0.00050 3.81806 R10 2.62541 0.00000 0.00000 -0.00008 -0.00008 2.62534 R11 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R12 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03002 R13 2.62536 0.00004 0.00000 -0.00002 -0.00002 2.62534 R14 2.03305 0.00000 0.00000 0.00002 0.00002 2.03306 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R16 2.03007 -0.00001 0.00000 -0.00005 -0.00005 2.03002 A1 2.07750 -0.00001 0.00000 -0.00043 -0.00043 2.07708 A2 2.07424 0.00001 0.00000 0.00051 0.00051 2.07474 A3 1.77785 -0.00001 0.00000 -0.00023 -0.00023 1.77762 A4 1.98649 0.00000 0.00000 0.00003 0.00003 1.98651 A5 1.75487 0.00002 0.00000 0.00041 0.00041 1.75528 A6 1.68351 -0.00001 0.00000 -0.00035 -0.00035 1.68316 A7 2.10266 0.00001 0.00000 0.00048 0.00048 2.10314 A8 2.06299 0.00000 0.00000 -0.00016 -0.00016 2.06283 A9 2.06297 0.00000 0.00000 -0.00015 -0.00015 2.06283 A10 2.07746 -0.00001 0.00000 -0.00039 -0.00039 2.07707 A11 2.07449 0.00000 0.00000 0.00026 0.00026 2.07474 A12 1.77786 0.00000 0.00000 -0.00024 -0.00023 1.77762 A13 1.98639 0.00001 0.00000 0.00012 0.00012 1.98651 A14 1.75493 0.00002 0.00000 0.00036 0.00036 1.75528 A15 1.68323 0.00000 0.00000 -0.00007 -0.00007 1.68316 A16 1.77794 -0.00002 0.00000 -0.00032 -0.00032 1.77762 A17 1.75495 0.00002 0.00000 0.00034 0.00034 1.75528 A18 1.68339 -0.00001 0.00000 -0.00023 -0.00023 1.68316 A19 2.07738 -0.00001 0.00000 -0.00030 -0.00030 2.07707 A20 2.07434 0.00001 0.00000 0.00040 0.00040 2.07474 A21 1.98647 0.00000 0.00000 0.00004 0.00004 1.98651 A22 2.10258 0.00002 0.00000 0.00056 0.00056 2.10314 A23 2.06296 0.00000 0.00000 -0.00013 -0.00013 2.06283 A24 2.06304 -0.00001 0.00000 -0.00021 -0.00021 2.06283 A25 1.77796 -0.00002 0.00000 -0.00034 -0.00034 1.77762 A26 1.75489 0.00003 0.00000 0.00039 0.00039 1.75528 A27 1.68354 -0.00001 0.00000 -0.00038 -0.00038 1.68316 A28 2.07752 -0.00001 0.00000 -0.00045 -0.00045 2.07708 A29 2.07415 0.00002 0.00000 0.00059 0.00059 2.07474 A30 1.98646 0.00000 0.00000 0.00006 0.00006 1.98651 D1 3.10227 0.00004 0.00000 0.00041 0.00041 3.10268 D2 0.31566 0.00001 0.00000 -0.00009 -0.00009 0.31556 D3 -0.62565 0.00003 0.00000 0.00062 0.00062 -0.62503 D4 2.87092 0.00001 0.00000 0.00011 0.00011 2.87103 D5 1.19463 0.00002 0.00000 0.00024 0.00024 1.19487 D6 -1.59198 0.00000 0.00000 -0.00026 -0.00026 -1.59224 D7 -0.95990 0.00001 0.00000 0.00040 0.00040 -0.95950 D8 -3.10540 0.00002 0.00000 0.00086 0.00086 -3.10453 D9 1.15757 0.00002 0.00000 0.00082 0.00082 1.15839 D10 -3.10533 0.00001 0.00000 0.00080 0.00080 -3.10453 D11 1.03236 0.00002 0.00000 0.00126 0.00126 1.03362 D12 -0.98785 0.00003 0.00000 0.00121 0.00121 -0.98664 D13 1.15762 0.00002 0.00000 0.00077 0.00077 1.15839 D14 -0.98787 0.00003 0.00000 0.00123 0.00123 -0.98664 D15 -3.00809 0.00003 0.00000 0.00119 0.00119 -3.00690 D16 -3.10227 -0.00003 0.00000 -0.00041 -0.00041 -3.10268 D17 0.62546 -0.00002 0.00000 -0.00043 -0.00043 0.62503 D18 -1.19458 -0.00001 0.00000 -0.00029 -0.00029 -1.19487 D19 -0.31566 -0.00001 0.00000 0.00009 0.00009 -0.31556 D20 -2.87110 0.00001 0.00000 0.00007 0.00007 -2.87103 D21 1.59204 0.00001 0.00000 0.00021 0.00021 1.59224 D22 0.95978 -0.00001 0.00000 -0.00028 -0.00028 0.95950 D23 3.10513 -0.00001 0.00000 -0.00060 -0.00060 3.10453 D24 -1.15784 -0.00001 0.00000 -0.00055 -0.00055 -1.15839 D25 3.10519 -0.00002 0.00000 -0.00065 -0.00065 3.10453 D26 -1.03265 -0.00002 0.00000 -0.00097 -0.00097 -1.03362 D27 0.98756 -0.00002 0.00000 -0.00092 -0.00092 0.98664 D28 -1.15792 -0.00001 0.00000 -0.00047 -0.00047 -1.15839 D29 0.98743 -0.00001 0.00000 -0.00079 -0.00079 0.98664 D30 3.00764 -0.00001 0.00000 -0.00074 -0.00074 3.00690 D31 -1.19448 -0.00001 0.00000 -0.00039 -0.00039 -1.19487 D32 1.59201 0.00001 0.00000 0.00024 0.00024 1.59224 D33 -3.10222 -0.00003 0.00000 -0.00047 -0.00047 -3.10268 D34 -0.31573 0.00000 0.00000 0.00017 0.00017 -0.31557 D35 0.62576 -0.00003 0.00000 -0.00073 -0.00073 0.62503 D36 -2.87094 0.00000 0.00000 -0.00009 -0.00009 -2.87103 D37 1.19454 0.00002 0.00000 0.00033 0.00033 1.19487 D38 3.10229 0.00004 0.00000 0.00040 0.00040 3.10268 D39 -0.62581 0.00004 0.00000 0.00078 0.00078 -0.62503 D40 -1.59192 -0.00001 0.00000 -0.00032 -0.00032 -1.59224 D41 0.31582 0.00001 0.00000 -0.00025 -0.00025 0.31556 D42 2.87091 0.00001 0.00000 0.00013 0.00013 2.87103 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001571 0.001800 YES RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-2.755087D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0201 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3893 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0758 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(5,9) 2.0202 -DE/DX = 0.0 ! ! R10 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0743 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3893 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0758 -DE/DX = 0.0 ! ! R15 R(13,15) 1.076 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0321 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8449 -DE/DX = 0.0 ! ! A3 A(2,1,13) 101.8636 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8172 -DE/DX = 0.0 ! ! A5 A(3,1,13) 100.5467 -DE/DX = 0.0 ! ! A6 A(4,1,13) 96.4579 -DE/DX = 0.0 ! ! A7 A(1,2,5) 120.4738 -DE/DX = 0.0 ! ! A8 A(1,2,6) 118.2006 -DE/DX = 0.0 ! ! A9 A(5,2,6) 118.1997 -DE/DX = 0.0 ! ! A10 A(2,5,7) 119.0298 -DE/DX = 0.0 ! ! A11 A(2,5,8) 118.8593 -DE/DX = 0.0 ! ! A12 A(2,5,9) 101.8638 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8119 -DE/DX = 0.0 ! ! A14 A(7,5,9) 100.5499 -DE/DX = 0.0 ! ! A15 A(8,5,9) 96.4422 -DE/DX = 0.0 ! ! A16 A(5,9,10) 101.8684 -DE/DX = 0.0 ! ! A17 A(5,9,11) 100.5512 -DE/DX = 0.0 ! ! A18 A(5,9,12) 96.4514 -DE/DX = 0.0 ! ! A19 A(10,9,11) 119.0251 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8511 -DE/DX = 0.0 ! ! A21 A(11,9,12) 113.8165 -DE/DX = 0.0 ! ! A22 A(9,10,13) 120.4692 -DE/DX = 0.0 ! ! A23 A(9,10,14) 118.1988 -DE/DX = 0.0 ! ! A24 A(13,10,14) 118.2034 -DE/DX = 0.0 ! ! A25 A(1,13,10) 101.8698 -DE/DX = 0.0 ! ! A26 A(1,13,15) 100.5478 -DE/DX = 0.0 ! ! A27 A(1,13,16) 96.4595 -DE/DX = 0.0 ! ! A28 A(10,13,15) 119.0334 -DE/DX = 0.0 ! ! A29 A(10,13,16) 118.8402 -DE/DX = 0.0 ! ! A30 A(15,13,16) 113.8155 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.7472 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 18.0858 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -35.8471 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 164.4916 -DE/DX = 0.0 ! ! D5 D(13,1,2,5) 68.4475 -DE/DX = 0.0 ! ! D6 D(13,1,2,6) -91.2138 -DE/DX = 0.0 ! ! D7 D(2,1,13,10) -54.9983 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -177.9263 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 66.3241 -DE/DX = 0.0 ! ! D10 D(3,1,13,10) -177.9223 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 59.1498 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) -56.5999 -DE/DX = 0.0 ! ! D13 D(4,1,13,10) 66.3269 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) -56.601 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -172.3506 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) -177.7472 -DE/DX = 0.0 ! ! D17 D(1,2,5,8) 35.8365 -DE/DX = 0.0 ! ! D18 D(1,2,5,9) -68.4446 -DE/DX = 0.0 ! ! D19 D(6,2,5,7) -18.0857 -DE/DX = 0.0 ! ! D20 D(6,2,5,8) -164.502 -DE/DX = 0.0 ! ! D21 D(6,2,5,9) 91.2169 -DE/DX = 0.0 ! ! D22 D(2,5,9,10) 54.9914 -DE/DX = 0.0 ! ! D23 D(2,5,9,11) 177.9111 -DE/DX = 0.0 ! ! D24 D(2,5,9,12) -66.3396 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) 177.914 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) -59.1663 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) 56.583 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) -66.3441 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) 56.5756 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) 172.3248 -DE/DX = 0.0 ! ! D31 D(5,9,10,13) -68.4386 -DE/DX = 0.0 ! ! D32 D(5,9,10,14) 91.2152 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) -177.7439 -DE/DX = 0.0 ! ! D34 D(11,9,10,14) -18.0901 -DE/DX = 0.0 ! ! D35 D(12,9,10,13) 35.8534 -DE/DX = 0.0 ! ! D36 D(12,9,10,14) -164.4928 -DE/DX = 0.0 ! ! D37 D(9,10,13,1) 68.4423 -DE/DX = 0.0 ! ! D38 D(9,10,13,15) 177.7479 -DE/DX = 0.0 ! ! D39 D(9,10,13,16) -35.8564 -DE/DX = 0.0 ! ! D40 D(14,10,13,1) -91.2105 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) 18.095 -DE/DX = 0.0 ! ! D42 D(14,10,13,16) 164.4908 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RHF|3-21G|C6H10|IR511|26-Nov-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-3.3179120698,-3.4009729636,-1.2290078514|C,-2 .0330937147,-3.1023018359,-1.6650434102|H,-4.1149292528,-2.7096569746, -1.4402145945|H,-3.6304729832,-4.4284208559,-1.2024815559|C,-0.9734503 494,-3.9504975311,-1.3685881248|H,-1.8101521229,-2.0837894529,-1.93032 40364|H,0.0178901618,-3.6783138867,-1.6862941384|H,-1.1472557835,-5.01 04464724,-1.3500782784|C,-0.799163567,-3.7144459373,0.6301548441|C,-2. 0840081558,-4.0130645924,1.0662515628|H,-0.0022418702,-4.4058413208,0. 8414591366|H,-0.4864637743,-2.6870508349,0.6035501906|C,-3.1435662434, -3.1648518434,0.7696470823|H,-2.3069511461,-5.0315699291,1.3315403187| 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 15:33:07 2013.