Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4552. 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 17-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\Chair631TSBERNYFINA L.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.40907 0.00026 0.27578 H -1.80377 0.00013 1.27653 C -0.97273 1.20584 -0.257 H -1.29168 2.12709 0.19783 H -0.81203 1.27666 -1.31635 C -0.97372 -1.20614 -0.257 H -1.29462 -2.12671 0.19788 H -0.81675 -1.2771 -1.31699 C 1.40908 0.00028 -0.27576 H 1.80395 0.00016 -1.27643 C 0.9727 1.20586 0.25699 H 1.29169 2.1271 -0.19783 H 0.81194 1.27671 1.31633 C 0.97372 -1.20614 0.25699 H 1.29469 -2.12669 -0.19789 H 0.8167 -1.27714 1.31696 Add virtual bond connecting atoms C11 and C3 Dist= 3.80D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.81D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3888 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0758 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0738 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0122 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0758 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0141 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3884 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3888 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0738 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0758 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1888 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1496 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5676 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.2209 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8724 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8786 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8905 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 100.2909 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 96.1604 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.1834 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.808 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 101.8408 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8544 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 100.3997 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 96.347 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1893 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1505 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5685 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.8798 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 100.2944 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 96.1574 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.2198 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8733 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8897 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 101.8418 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 100.4029 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 96.3443 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 119.1824 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.8091 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8534 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -17.7567 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.7224 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 91.3198 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.5079 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.5265 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) -68.4314 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 17.8039 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 164.5008 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -91.3645 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 177.5628 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -35.7403 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) 68.3944 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) 54.9222 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) 177.9615 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) -66.3431 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) 177.961 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) -58.9996 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) 56.6958 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) -66.3428 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) 56.6966 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) 172.392 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) -54.8655 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) -177.8911 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) 66.3808 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) -177.8906 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 59.0838 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) -56.6444 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) 66.3802 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) -56.6454 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) -172.3736 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) 91.3308 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -17.7504 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -164.7138 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) -68.4278 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.5089 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 35.5277 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) -91.3755 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 17.7971 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 164.492 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) 68.3907 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 177.5633 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -35.7418 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409070 0.000258 0.275776 2 1 0 -1.803765 0.000130 1.276527 3 6 0 -0.972729 1.205843 -0.256999 4 1 0 -1.291681 2.127089 0.197826 5 1 0 -0.812033 1.276659 -1.316349 6 6 0 -0.973723 -1.206140 -0.256999 7 1 0 -1.294622 -2.126706 0.197882 8 1 0 -0.816747 -1.277102 -1.316986 9 6 0 1.409082 0.000276 -0.275755 10 1 0 1.803954 0.000158 -1.276433 11 6 0 0.972695 1.205863 0.256986 12 1 0 1.291693 2.127101 -0.197829 13 1 0 0.811944 1.276705 1.316325 14 6 0 0.973723 -1.206136 0.256985 15 1 0 1.294686 -2.126685 -0.197890 16 1 0 0.816698 -1.277135 1.316961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075773 0.000000 3 C 1.388408 2.120393 0.000000 4 H 2.131494 2.439217 1.075774 0.000000 5 H 2.126150 3.055497 1.073807 1.801671 0.000000 6 C 1.388802 2.120321 2.411983 3.379109 2.704192 7 H 2.131465 2.438469 3.378819 4.253796 3.756152 8 H 2.125885 3.054805 2.704241 3.756159 2.553765 9 C 2.871614 3.568188 2.669601 3.470120 2.765021 10 H 3.568316 4.419643 3.194196 4.034877 2.911088 11 C 2.669577 3.194055 2.012177 2.445313 2.380262 12 H 3.470142 4.034798 2.445368 2.613497 2.529822 13 H 2.764953 2.910869 2.380216 2.529710 3.093263 14 C 2.670850 3.195150 3.141735 4.030626 3.439270 15 H 3.472541 4.037034 4.031179 4.994044 4.155955 16 H 2.769448 2.915453 3.441595 4.157700 4.013596 6 7 8 9 10 6 C 0.000000 7 H 1.075795 0.000000 8 H 1.073895 1.801393 0.000000 9 C 2.670871 3.472521 2.769507 0.000000 10 H 3.195292 4.037119 2.915667 1.075770 0.000000 11 C 3.141732 4.031158 3.441599 1.388412 2.120399 12 H 4.030646 4.994045 4.157719 2.131487 2.439198 13 H 3.439255 4.155928 4.013588 2.126162 3.055495 14 C 2.014131 2.448741 2.384996 1.388805 2.120330 15 H 2.448791 2.619380 2.536201 2.131458 2.438456 16 H 2.384952 2.536096 3.099326 2.125898 3.054807 11 12 13 14 15 11 C 0.000000 12 H 1.075777 0.000000 13 H 1.073806 1.801664 0.000000 14 C 2.411999 3.379117 2.704232 0.000000 15 H 3.378826 4.253787 3.756188 1.075797 0.000000 16 H 2.704286 3.756199 2.553845 1.073893 1.801383 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 1.409070 -0.000252 0.275776 2 1 0 1.803765 -0.000123 1.276527 3 6 0 0.972734 -1.205839 -0.256999 4 1 0 1.291690 -2.127084 0.197826 5 1 0 0.812038 -1.276656 -1.316349 6 6 0 0.973718 1.206144 -0.256999 7 1 0 1.294613 2.126711 0.197882 8 1 0 0.816742 1.277105 -1.316986 9 6 0 -1.409082 -0.000282 -0.275755 10 1 0 -1.803954 -0.000165 -1.276433 11 6 0 -0.972690 -1.205867 0.256986 12 1 0 -1.291684 -2.127106 -0.197829 13 1 0 -0.811939 -1.276708 1.316325 14 6 0 -0.973728 1.206132 0.256985 15 1 0 -1.294695 2.126680 -0.197890 16 1 0 -0.816703 1.277132 1.316961 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931525 4.0587826 2.4806377 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0753451928 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.00D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554153657 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.34D-01 2.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.29D-02 5.85D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.19D-04 3.29D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.62D-07 9.22D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-10 2.10D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.14D-14 6.22D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 248 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18047 -10.18046 -10.18046 -10.18044 -10.16389 Alpha occ. eigenvalues -- -10.16389 -0.81027 -0.75391 -0.69961 -0.63321 Alpha occ. eigenvalues -- -0.55733 -0.54569 -0.47497 -0.45436 -0.43610 Alpha occ. eigenvalues -- -0.40551 -0.37482 -0.36299 -0.35925 -0.35178 Alpha occ. eigenvalues -- -0.33778 -0.25190 -0.19795 Alpha virt. eigenvalues -- 0.00314 0.05203 0.11104 0.11470 0.13314 Alpha virt. eigenvalues -- 0.14525 0.15305 0.15866 0.19291 0.19541 Alpha virt. eigenvalues -- 0.20349 0.20607 0.22967 0.31594 0.32018 Alpha virt. eigenvalues -- 0.36242 0.36608 0.50466 0.50757 0.51337 Alpha virt. eigenvalues -- 0.52537 0.57449 0.57611 0.60719 0.63178 Alpha virt. eigenvalues -- 0.63227 0.65672 0.67354 0.73493 0.75521 Alpha virt. eigenvalues -- 0.80064 0.81756 0.82607 0.85528 0.87112 Alpha virt. eigenvalues -- 0.87668 0.88481 0.91345 0.95135 0.95358 Alpha virt. eigenvalues -- 0.96074 0.97139 0.99222 1.07707 1.17341 Alpha virt. eigenvalues -- 1.19098 1.23017 1.23850 1.38186 1.39643 Alpha virt. eigenvalues -- 1.42363 1.54426 1.56237 1.56622 1.73033 Alpha virt. eigenvalues -- 1.74454 1.74694 1.79925 1.82238 1.90177 Alpha virt. eigenvalues -- 1.99498 2.02435 2.04952 2.07279 2.08764 Alpha virt. eigenvalues -- 2.10352 2.24890 2.27186 2.27340 2.27936 Alpha virt. eigenvalues -- 2.30244 2.31168 2.33144 2.50898 2.54208 Alpha virt. eigenvalues -- 2.60634 2.60697 2.78107 2.81455 2.87078 Alpha virt. eigenvalues -- 2.90018 4.17508 4.26915 4.28322 4.42092 Alpha virt. eigenvalues -- 4.42429 4.51040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786591 0.380082 0.567379 -0.028130 -0.033371 0.567177 2 H 0.380082 0.618295 -0.055062 -0.007555 0.006020 -0.055083 3 C 0.567379 -0.055062 5.090098 0.362342 0.377172 -0.045938 4 H -0.028130 -0.007555 0.362342 0.574222 -0.042343 0.005813 5 H -0.033371 0.006020 0.377172 -0.042343 0.571959 -0.009269 6 C 0.567177 -0.055083 -0.045938 0.005813 -0.009269 5.089535 7 H -0.028132 -0.007570 0.005815 -0.000229 -0.000100 0.362320 8 H -0.033449 0.006024 -0.009285 -0.000100 0.005370 0.377144 9 C -0.053493 -0.000374 -0.039168 0.002002 -0.007229 -0.038963 10 H -0.000374 0.000028 -0.001155 -0.000047 0.001607 -0.001127 11 C -0.039172 -0.001155 0.137434 -0.008985 -0.021263 -0.023682 12 H 0.002003 -0.000047 -0.008981 -0.000824 -0.002135 0.000607 13 H -0.007232 0.001608 -0.021267 -0.002136 0.002363 -0.000221 14 C -0.038966 -0.001127 -0.023682 0.000607 -0.000221 0.137533 15 H 0.001986 -0.000047 0.000607 -0.000002 -0.000046 -0.008890 16 H -0.007162 0.001585 -0.000224 -0.000046 0.000083 -0.021034 7 8 9 10 11 12 1 C -0.028132 -0.033449 -0.053493 -0.000374 -0.039172 0.002003 2 H -0.007570 0.006024 -0.000374 0.000028 -0.001155 -0.000047 3 C 0.005815 -0.009285 -0.039168 -0.001155 0.137434 -0.008981 4 H -0.000229 -0.000100 0.002002 -0.000047 -0.008985 -0.000824 5 H -0.000100 0.005370 -0.007229 0.001607 -0.021263 -0.002135 6 C 0.362320 0.377144 -0.038963 -0.001127 -0.023682 0.000607 7 H 0.574277 -0.042393 0.001985 -0.000047 0.000607 -0.000002 8 H -0.042393 0.572007 -0.007160 0.001584 -0.000224 -0.000046 9 C 0.001985 -0.007160 4.786584 0.380082 0.567378 -0.028130 10 H -0.000047 0.001584 0.380082 0.618289 -0.055061 -0.007556 11 C 0.000607 -0.000224 0.567378 -0.055061 5.090101 0.362340 12 H -0.000002 -0.000046 -0.028130 -0.007556 0.362340 0.574226 13 H -0.000046 0.000083 -0.033371 0.006020 0.377175 -0.042344 14 C -0.008893 -0.021030 0.567177 -0.055082 -0.045937 0.005813 15 H -0.000810 -0.002097 -0.028132 -0.007571 0.005815 -0.000229 16 H -0.002098 0.002324 -0.033448 0.006024 -0.009284 -0.000100 13 14 15 16 1 C -0.007232 -0.038966 0.001986 -0.007162 2 H 0.001608 -0.001127 -0.000047 0.001585 3 C -0.021267 -0.023682 0.000607 -0.000224 4 H -0.002136 0.000607 -0.000002 -0.000046 5 H 0.002363 -0.000221 -0.000046 0.000083 6 C -0.000221 0.137533 -0.008890 -0.021034 7 H -0.000046 -0.008893 -0.000810 -0.002098 8 H 0.000083 -0.021030 -0.002097 0.002324 9 C -0.033371 0.567177 -0.028132 -0.033448 10 H 0.006020 -0.055082 -0.007571 0.006024 11 C 0.377175 -0.045937 0.005815 -0.009284 12 H -0.042344 0.005813 -0.000229 -0.000100 13 H 0.571964 -0.009268 -0.000100 0.005369 14 C -0.009268 5.089537 0.362318 0.377147 15 H -0.000100 0.362318 0.574281 -0.042395 16 H 0.005369 0.377147 -0.042395 0.572011 Mulliken charges: 1 1 C -0.035740 2 H 0.114379 3 C -0.336084 4 H 0.145410 5 H 0.151402 6 C -0.335923 7 H 0.145315 8 H 0.151246 9 C -0.035742 10 H 0.114383 11 C -0.336087 12 H 0.145406 13 H 0.151403 14 C -0.335927 15 H 0.145311 16 H 0.151247 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078639 3 C -0.039272 6 C -0.039362 9 C 0.078642 11 C -0.039279 14 C -0.039368 APT charges: 1 1 C -0.411978 2 H 0.421197 3 C -0.865506 4 H 0.496113 5 H 0.364956 6 C -0.867206 7 H 0.496499 8 H 0.365930 9 C -0.412030 10 H 0.421242 11 C -0.865514 12 H 0.496119 13 H 0.364957 14 C -0.867216 15 H 0.496504 16 H 0.365935 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009219 3 C -0.004437 6 C -0.004777 9 C 0.009211 11 C -0.004438 14 C -0.004777 Electronic spatial extent (au): = 565.9344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0030 Z= 0.0000 Tot= 0.0030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2614 YY= -35.4187 ZZ= -36.1571 XY= -0.0001 XZ= 1.7328 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3157 YY= 2.5271 ZZ= 1.7886 XY= -0.0001 XZ= 1.7328 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0016 YYY= -0.0235 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0265 XXZ= -0.0008 XZZ= 0.0002 YZZ= 0.0017 YYZ= 0.0002 XYZ= -0.0132 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.5939 YYYY= -311.9885 ZZZZ= -90.6784 XXXY= -0.0004 XXXZ= 10.3832 YYYX= -0.0001 YYYZ= 0.0002 ZZZX= 1.5785 ZZZY= 0.0001 XXYY= -110.7470 XXZZ= -72.6957 YYZZ= -69.1413 XXYZ= 0.0001 YYXZ= 3.5949 ZZXY= 0.0000 N-N= 2.320753451928D+02 E-N=-1.006556336005D+03 KE= 2.325305404078D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.706 0.000 120.600 11.691 0.000 77.381 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 -0.010511957 -0.000279641 -0.003349641 2 1 -0.002581970 0.000046555 0.009925442 3 6 0.006232755 0.002305439 0.003667815 4 1 -0.004225207 0.007988281 0.002692404 5 1 0.000195098 0.001239924 -0.009630518 6 6 0.006103087 -0.002056747 0.003814851 7 1 -0.004125222 -0.007987030 0.002754363 8 1 0.000483612 -0.001256872 -0.009550278 9 6 0.010513241 -0.000278607 0.003355714 10 1 0.002579145 0.000046157 -0.009928345 11 6 -0.006229908 0.002304237 -0.003669528 12 1 0.004223249 0.007987379 -0.002692466 13 1 -0.000195200 0.001238908 0.009630982 14 6 -0.006100754 -0.002056310 -0.003817015 15 1 0.004123917 -0.007986260 -0.002754763 16 1 -0.000483886 -0.001255412 0.009550982 ------------------------------------------------------------------- Cartesian Forces: Max 0.010513241 RMS 0.005421023 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013362245 RMS 0.004377214 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 --- -0.03891 0.00497 0.00812 0.00994 0.01198 Eigenvalues --- 0.01537 0.02490 0.02640 0.03881 0.04013 Eigenvalues --- 0.04172 0.04323 0.05343 0.05440 0.05487 Eigenvalues --- 0.05605 0.05690 0.05844 0.06184 0.06906 Eigenvalues --- 0.06973 0.07262 0.08440 0.10937 0.11950 Eigenvalues --- 0.13800 0.14649 0.15251 0.37656 0.37934 Eigenvalues --- 0.38051 0.38222 0.38234 0.38346 0.38349 Eigenvalues --- 0.38660 0.38731 0.38791 0.39005 0.45632 Eigenvalues --- 0.49452 0.52095 Eigenvectors required to have negative eigenvalues: R9 R6 D4 D35 D10 1 0.56460 -0.56216 -0.11499 -0.11497 -0.11420 D41 D1 D32 D7 D38 1 -0.11417 -0.11201 -0.11199 -0.11145 -0.11143 RFO step: Lambda0=1.311336950D-08 Lambda=-4.96835986D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01835440 RMS(Int)= 0.00050937 Iteration 2 RMS(Cart)= 0.00037364 RMS(Int)= 0.00031212 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00031212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03292 0.01018 0.00000 0.02614 0.02614 2.05906 R2 2.62371 0.01336 0.00000 0.02967 0.02967 2.65338 R3 2.62446 0.01310 0.00000 0.02904 0.02904 2.65350 R4 2.03292 0.00923 0.00000 0.02448 0.02448 2.05740 R5 2.02920 0.00961 0.00000 0.02549 0.02549 2.05469 R6 3.80246 0.00423 0.00000 -0.02759 -0.02760 3.77487 R7 2.03296 0.00923 0.00000 0.02445 0.02445 2.05741 R8 2.02937 0.00958 0.00000 0.02534 0.02534 2.05471 R9 3.80616 0.00384 0.00000 -0.03111 -0.03111 3.77505 R10 2.03291 0.01018 0.00000 0.02614 0.02614 2.05905 R11 2.62372 0.01336 0.00000 0.02967 0.02966 2.65338 R12 2.62446 0.01310 0.00000 0.02904 0.02904 2.65350 R13 2.03292 0.00923 0.00000 0.02448 0.02448 2.05740 R14 2.02920 0.00961 0.00000 0.02549 0.02549 2.05469 R15 2.03296 0.00923 0.00000 0.02445 0.02445 2.05741 R16 2.02936 0.00958 0.00000 0.02534 0.02534 2.05471 A1 2.06278 -0.00013 0.00000 -0.00586 -0.00624 2.05655 A2 2.06210 -0.00006 0.00000 -0.00524 -0.00563 2.05647 A3 2.10430 -0.00017 0.00000 -0.00573 -0.00633 2.09797 A4 2.08080 -0.00027 0.00000 -0.00988 -0.01071 2.07009 A5 2.07471 -0.00027 0.00000 -0.01031 -0.01096 2.06376 A6 1.77812 0.00062 0.00000 0.02033 0.02034 1.79846 A7 1.98776 -0.00049 0.00000 -0.01560 -0.01636 1.97141 A8 1.75041 0.00118 0.00000 0.02844 0.02848 1.77888 A9 1.67831 0.00005 0.00000 0.01590 0.01602 1.69433 A10 2.08014 -0.00026 0.00000 -0.00941 -0.01019 2.06996 A11 2.07359 -0.00019 0.00000 -0.00925 -0.00983 2.06376 A12 1.77746 0.00075 0.00000 0.02107 0.02109 1.79854 A13 1.98713 -0.00046 0.00000 -0.01518 -0.01581 1.97133 A14 1.75230 0.00105 0.00000 0.02670 0.02672 1.77903 A15 1.68157 -0.00018 0.00000 0.01277 0.01287 1.69445 A16 2.06279 -0.00013 0.00000 -0.00586 -0.00624 2.05655 A17 2.06212 -0.00006 0.00000 -0.00525 -0.00564 2.05648 A18 2.10432 -0.00017 0.00000 -0.00574 -0.00634 2.09798 A19 1.77814 0.00062 0.00000 0.02031 0.02032 1.79846 A20 1.75047 0.00117 0.00000 0.02839 0.02842 1.77889 A21 1.67826 0.00006 0.00000 0.01594 0.01606 1.69432 A22 2.08078 -0.00027 0.00000 -0.00987 -0.01069 2.07009 A23 2.07473 -0.00027 0.00000 -0.01032 -0.01097 2.06376 A24 1.98775 -0.00049 0.00000 -0.01559 -0.01634 1.97141 A25 1.77748 0.00075 0.00000 0.02106 0.02107 1.79854 A26 1.75236 0.00105 0.00000 0.02665 0.02667 1.77903 A27 1.68152 -0.00018 0.00000 0.01281 0.01291 1.69444 A28 2.08013 -0.00026 0.00000 -0.00940 -0.01017 2.06995 A29 2.07361 -0.00020 0.00000 -0.00927 -0.00984 2.06377 A30 1.98712 -0.00046 0.00000 -0.01517 -0.01579 1.97133 D1 -0.30991 -0.00162 0.00000 -0.05993 -0.05964 -0.36956 D2 -2.87495 0.00047 0.00000 0.01212 0.01190 -2.86305 D3 1.59383 0.00011 0.00000 -0.01585 -0.01584 1.57799 D4 -3.09810 -0.00046 0.00000 -0.00579 -0.00558 -3.10368 D5 0.62005 0.00162 0.00000 0.06625 0.06597 0.68602 D6 -1.19435 0.00127 0.00000 0.03828 0.03822 -1.15613 D7 0.31074 0.00157 0.00000 0.05894 0.05869 0.36943 D8 2.87108 -0.00028 0.00000 -0.00872 -0.00853 2.86255 D9 -1.59461 -0.00010 0.00000 0.01632 0.01632 -1.57829 D10 3.09906 0.00040 0.00000 0.00470 0.00451 3.10356 D11 -0.62379 -0.00144 0.00000 -0.06296 -0.06271 -0.68650 D12 1.19371 -0.00127 0.00000 -0.03791 -0.03786 1.15585 D13 0.95857 -0.00037 0.00000 -0.01061 -0.01086 0.94771 D14 3.10601 -0.00001 0.00000 -0.00362 -0.00366 3.10236 D15 -1.15791 -0.00026 0.00000 -0.00987 -0.01001 -1.16791 D16 3.10601 -0.00001 0.00000 -0.00361 -0.00365 3.10236 D17 -1.02974 0.00035 0.00000 0.00337 0.00356 -1.02618 D18 0.98953 0.00010 0.00000 -0.00287 -0.00279 0.98673 D19 -1.15790 -0.00026 0.00000 -0.00987 -0.01001 -1.16791 D20 0.98954 0.00010 0.00000 -0.00289 -0.00280 0.98674 D21 3.00881 -0.00016 0.00000 -0.00913 -0.00916 2.99965 D22 -0.95758 0.00036 0.00000 0.01026 0.01052 -0.94707 D23 -3.10478 -0.00001 0.00000 0.00310 0.00312 -3.10166 D24 1.15856 0.00029 0.00000 0.00991 0.01006 1.16863 D25 -3.10478 -0.00001 0.00000 0.00310 0.00312 -3.10166 D26 1.03121 -0.00037 0.00000 -0.00406 -0.00428 1.02693 D27 -0.98863 -0.00008 0.00000 0.00275 0.00266 -0.98597 D28 1.15855 0.00029 0.00000 0.00992 0.01007 1.16862 D29 -0.98865 -0.00008 0.00000 0.00277 0.00268 -0.98597 D30 -3.00849 0.00022 0.00000 0.00958 0.00962 -2.99887 D31 1.59402 0.00011 0.00000 -0.01599 -0.01598 1.57804 D32 -0.30980 -0.00162 0.00000 -0.05999 -0.05971 -0.36951 D33 -2.87480 0.00047 0.00000 0.01202 0.01180 -2.86300 D34 -1.19429 0.00126 0.00000 0.03824 0.03817 -1.15612 D35 -3.09811 -0.00046 0.00000 -0.00577 -0.00556 -3.10367 D36 0.62007 0.00162 0.00000 0.06624 0.06595 0.68603 D37 -1.59480 -0.00010 0.00000 0.01646 0.01646 -1.57834 D38 0.31062 0.00157 0.00000 0.05901 0.05877 0.36938 D39 2.87093 -0.00027 0.00000 -0.00861 -0.00842 2.86250 D40 1.19364 -0.00126 0.00000 -0.03786 -0.03781 1.15583 D41 3.09906 0.00040 0.00000 0.00468 0.00449 3.10356 D42 -0.62381 -0.00144 0.00000 -0.06294 -0.06270 -0.68651 Item Value Threshold Converged? Maximum Force 0.013362 0.000450 NO RMS Force 0.004377 0.000300 NO Maximum Displacement 0.045982 0.001800 NO RMS Displacement 0.018270 0.001200 NO Predicted change in Energy=-2.628495D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430553 0.000101 0.272349 2 1 0 -1.821166 0.000200 1.289531 3 6 0 -0.966532 1.217263 -0.251792 4 1 0 -1.316013 2.145335 0.197514 5 1 0 -0.824851 1.293773 -1.327097 6 6 0 -0.966635 -1.217286 -0.251530 7 1 0 -1.316210 -2.145144 0.198160 8 1 0 -0.825390 -1.294214 -1.326872 9 6 0 1.430564 0.000120 -0.272339 10 1 0 1.821226 0.000225 -1.289502 11 6 0 0.966522 1.217278 0.251793 12 1 0 1.315998 2.145352 -0.197513 13 1 0 0.824831 1.293794 1.327097 14 6 0 0.966657 -1.217276 0.251528 15 1 0 1.316251 -2.145126 -0.198166 16 1 0 0.825406 -1.294217 1.326869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089605 0.000000 3 C 1.404109 2.141803 0.000000 4 H 2.149593 2.459530 1.088729 0.000000 5 H 2.144456 3.084270 1.087294 1.814067 0.000000 6 C 1.404172 2.141813 2.434549 3.410414 2.735391 7 H 2.149571 2.459384 3.410354 4.290480 3.793942 8 H 2.144523 3.084257 2.735550 3.794070 2.587987 9 C 2.912503 3.607379 2.688481 3.516589 2.805878 10 H 3.607415 4.463007 3.213973 4.081052 2.945574 11 C 2.688477 3.213936 1.997573 2.464590 2.389093 12 H 3.516591 4.081027 2.464597 2.661490 2.566005 13 H 2.805867 2.945522 2.389086 2.565989 3.125092 14 C 2.688690 3.214289 3.149211 4.064561 3.465102 15 H 3.516861 4.081550 4.064435 5.049103 4.205334 16 H 2.806532 2.946396 3.465652 4.206143 4.057657 6 7 8 9 10 6 C 0.000000 7 H 1.088736 0.000000 8 H 1.087304 1.814032 0.000000 9 C 2.688693 3.516859 2.806541 0.000000 10 H 3.214326 4.081576 2.946447 1.089604 0.000000 11 C 3.149211 4.064434 3.465650 1.404109 2.141805 12 H 4.064562 5.049103 4.206140 2.149592 2.459526 13 H 3.465102 4.205336 4.057655 2.144458 3.084269 14 C 1.997670 2.464807 2.389289 1.404172 2.141815 15 H 2.464813 2.662128 2.566059 2.149570 2.459380 16 H 2.389283 2.566044 3.125295 2.144525 3.084256 11 12 13 14 15 11 C 0.000000 12 H 1.088730 0.000000 13 H 1.087294 1.814065 0.000000 14 C 2.434554 3.410418 2.735404 0.000000 15 H 3.410357 4.290479 3.793954 1.088736 0.000000 16 H 2.735564 3.794082 2.588011 1.087304 1.814030 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 1.431607 -0.000083 0.266775 2 1 0 1.826177 -0.000184 1.282430 3 6 0 0.965543 -1.217242 -0.255556 4 1 0 1.316766 -2.145317 0.192386 5 1 0 0.819676 -1.293751 -1.330301 6 6 0 0.965660 1.217306 -0.255292 7 1 0 1.316988 2.145163 0.193034 8 1 0 0.820230 1.294236 -1.330077 9 6 0 -1.431608 -0.000087 -0.266769 10 1 0 -1.826228 -0.000189 -1.282403 11 6 0 -0.965536 -1.217248 0.255552 12 1 0 -1.316763 -2.145320 -0.192391 13 1 0 -0.819660 -1.293765 1.330296 14 6 0 -0.965660 1.217307 0.255289 15 1 0 -1.316996 2.145159 -0.193040 16 1 0 -0.820222 1.294246 1.330071 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5185440 4.0172252 2.4436727 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1997776379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\Chair631TSBERNYFINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 -0.002196 0.000005 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556843810 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001595390 -0.000034176 -0.000840131 2 1 0.000154016 0.000003949 0.000641047 3 6 0.001364129 0.000204801 0.000758678 4 1 -0.000327883 0.000429349 0.000025553 5 1 -0.000166699 0.000192757 -0.000538849 6 6 0.001358188 -0.000181959 0.000771070 7 1 -0.000319342 -0.000429616 0.000025874 8 1 -0.000151314 -0.000185099 -0.000532652 9 6 0.001597082 -0.000034078 0.000840732 10 1 -0.000155555 0.000003933 -0.000641919 11 6 -0.001363998 0.000204441 -0.000758531 12 1 0.000327908 0.000429177 -0.000025549 13 1 0.000166470 0.000192582 0.000538854 14 6 -0.001358070 -0.000181713 -0.000770992 15 1 0.000319422 -0.000429466 -0.000025864 16 1 0.000151032 -0.000184881 0.000532678 ------------------------------------------------------------------- Cartesian Forces: Max 0.001597082 RMS 0.000642802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000919926 RMS 0.000284038 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 --- -0.03890 0.00497 0.00867 0.01039 0.01197 Eigenvalues --- 0.01541 0.02489 0.02640 0.03879 0.04011 Eigenvalues --- 0.04169 0.04333 0.05342 0.05441 0.05484 Eigenvalues --- 0.05601 0.05688 0.05842 0.06185 0.06901 Eigenvalues --- 0.06970 0.07259 0.08477 0.10929 0.11930 Eigenvalues --- 0.13786 0.14652 0.15241 0.37652 0.37934 Eigenvalues --- 0.37972 0.38222 0.38234 0.38333 0.38349 Eigenvalues --- 0.38574 0.38660 0.38731 0.39004 0.45627 Eigenvalues --- 0.49452 0.51650 Eigenvectors required to have negative eigenvalues: R9 R6 D4 D35 D10 1 -0.56636 0.56372 0.11278 0.11276 0.11208 D41 D1 D32 D7 D38 1 0.11205 0.10944 0.10941 0.10911 0.10909 RFO step: Lambda0=4.090765053D-10 Lambda=-1.44618902D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00576009 RMS(Int)= 0.00007633 Iteration 2 RMS(Cart)= 0.00005510 RMS(Int)= 0.00005518 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05906 0.00054 0.00000 0.00186 0.00186 2.06091 R2 2.65338 0.00092 0.00000 0.00535 0.00535 2.65873 R3 2.65350 0.00089 0.00000 0.00519 0.00519 2.65869 R4 2.05740 0.00048 0.00000 0.00214 0.00214 2.05954 R5 2.05469 0.00052 0.00000 0.00235 0.00235 2.05704 R6 3.77487 -0.00018 0.00000 -0.04577 -0.04577 3.72909 R7 2.05741 0.00048 0.00000 0.00212 0.00212 2.05954 R8 2.05471 0.00052 0.00000 0.00232 0.00232 2.05703 R9 3.77505 -0.00021 0.00000 -0.04586 -0.04586 3.72919 R10 2.05905 0.00054 0.00000 0.00186 0.00186 2.06091 R11 2.65338 0.00092 0.00000 0.00535 0.00535 2.65873 R12 2.65350 0.00089 0.00000 0.00519 0.00519 2.65869 R13 2.05740 0.00048 0.00000 0.00214 0.00214 2.05954 R14 2.05469 0.00052 0.00000 0.00235 0.00235 2.05704 R15 2.05741 0.00048 0.00000 0.00212 0.00212 2.05954 R16 2.05471 0.00052 0.00000 0.00232 0.00232 2.05703 A1 2.05655 -0.00006 0.00000 -0.00269 -0.00277 2.05378 A2 2.05647 -0.00006 0.00000 -0.00262 -0.00270 2.05378 A3 2.09797 0.00002 0.00000 -0.00392 -0.00407 2.09390 A4 2.07009 0.00000 0.00000 -0.00505 -0.00514 2.06495 A5 2.06376 -0.00007 0.00000 -0.00404 -0.00418 2.05957 A6 1.79846 0.00009 0.00000 0.00903 0.00905 1.80750 A7 1.97141 -0.00010 0.00000 -0.00682 -0.00693 1.96448 A8 1.77888 0.00012 0.00000 0.00712 0.00713 1.78601 A9 1.69433 0.00006 0.00000 0.00960 0.00961 1.70394 A10 2.06996 0.00000 0.00000 -0.00490 -0.00499 2.06497 A11 2.06376 -0.00007 0.00000 -0.00400 -0.00414 2.05962 A12 1.79854 0.00010 0.00000 0.00896 0.00898 1.80753 A13 1.97133 -0.00010 0.00000 -0.00672 -0.00683 1.96450 A14 1.77903 0.00011 0.00000 0.00691 0.00691 1.78594 A15 1.69445 0.00005 0.00000 0.00937 0.00938 1.70383 A16 2.05655 -0.00006 0.00000 -0.00269 -0.00277 2.05378 A17 2.05648 -0.00006 0.00000 -0.00262 -0.00270 2.05378 A18 2.09798 0.00002 0.00000 -0.00392 -0.00407 2.09391 A19 1.79846 0.00009 0.00000 0.00902 0.00904 1.80750 A20 1.77889 0.00012 0.00000 0.00711 0.00712 1.78601 A21 1.69432 0.00006 0.00000 0.00960 0.00961 1.70394 A22 2.07009 0.00000 0.00000 -0.00505 -0.00514 2.06495 A23 2.06376 -0.00007 0.00000 -0.00404 -0.00419 2.05957 A24 1.97141 -0.00010 0.00000 -0.00682 -0.00693 1.96448 A25 1.79854 0.00010 0.00000 0.00896 0.00898 1.80753 A26 1.77903 0.00011 0.00000 0.00690 0.00691 1.78594 A27 1.69444 0.00005 0.00000 0.00938 0.00939 1.70383 A28 2.06995 0.00000 0.00000 -0.00489 -0.00499 2.06497 A29 2.06377 -0.00007 0.00000 -0.00400 -0.00414 2.05962 A30 1.97133 -0.00010 0.00000 -0.00672 -0.00682 1.96450 D1 -0.36956 -0.00028 0.00000 -0.02180 -0.02175 -0.39131 D2 -2.86305 0.00003 0.00000 0.00629 0.00626 -2.85678 D3 1.57799 -0.00008 0.00000 -0.00926 -0.00926 1.56873 D4 -3.10368 0.00000 0.00000 0.00358 0.00360 -3.10007 D5 0.68602 0.00031 0.00000 0.03167 0.03162 0.71764 D6 -1.15613 0.00020 0.00000 0.01611 0.01610 -1.14003 D7 0.36943 0.00028 0.00000 0.02177 0.02173 0.39116 D8 2.86255 -0.00002 0.00000 -0.00579 -0.00576 2.85679 D9 -1.57829 0.00008 0.00000 0.00947 0.00947 -1.56882 D10 3.10356 0.00000 0.00000 -0.00362 -0.00364 3.09993 D11 -0.68650 -0.00030 0.00000 -0.03119 -0.03113 -0.71763 D12 1.15585 -0.00020 0.00000 -0.01592 -0.01590 1.13994 D13 0.94771 -0.00012 0.00000 -0.00397 -0.00399 0.94372 D14 3.10236 -0.00003 0.00000 -0.00291 -0.00291 3.09945 D15 -1.16791 -0.00009 0.00000 -0.00557 -0.00559 -1.17350 D16 3.10236 -0.00003 0.00000 -0.00291 -0.00291 3.09945 D17 -1.02618 0.00005 0.00000 -0.00184 -0.00183 -1.02801 D18 0.98673 -0.00001 0.00000 -0.00450 -0.00451 0.98223 D19 -1.16791 -0.00009 0.00000 -0.00557 -0.00559 -1.17350 D20 0.98674 -0.00001 0.00000 -0.00450 -0.00451 0.98223 D21 2.99965 -0.00007 0.00000 -0.00716 -0.00719 2.99246 D22 -0.94707 0.00011 0.00000 0.00349 0.00351 -0.94355 D23 -3.10166 0.00003 0.00000 0.00238 0.00238 -3.09928 D24 1.16863 0.00009 0.00000 0.00504 0.00506 1.17369 D25 -3.10166 0.00003 0.00000 0.00237 0.00237 -3.09928 D26 1.02693 -0.00006 0.00000 0.00126 0.00124 1.02817 D27 -0.98597 0.00000 0.00000 0.00392 0.00393 -0.98204 D28 1.16862 0.00009 0.00000 0.00504 0.00506 1.17369 D29 -0.98597 0.00000 0.00000 0.00392 0.00393 -0.98204 D30 -2.99887 0.00007 0.00000 0.00658 0.00661 -2.99225 D31 1.57804 -0.00008 0.00000 -0.00931 -0.00930 1.56874 D32 -0.36951 -0.00028 0.00000 -0.02183 -0.02179 -0.39130 D33 -2.86300 0.00003 0.00000 0.00626 0.00622 -2.85677 D34 -1.15612 0.00020 0.00000 0.01610 0.01609 -1.14003 D35 -3.10367 0.00000 0.00000 0.00358 0.00360 -3.10007 D36 0.68603 0.00031 0.00000 0.03167 0.03161 0.71764 D37 -1.57834 0.00008 0.00000 0.00952 0.00952 -1.56883 D38 0.36938 0.00028 0.00000 0.02181 0.02177 0.39115 D39 2.86250 -0.00002 0.00000 -0.00576 -0.00572 2.85678 D40 1.15583 -0.00020 0.00000 -0.01591 -0.01589 1.13994 D41 3.10356 0.00000 0.00000 -0.00361 -0.00364 3.09992 D42 -0.68651 -0.00030 0.00000 -0.03118 -0.03113 -0.71764 Item Value Threshold Converged? Maximum Force 0.000920 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.022373 0.001800 NO RMS Displacement 0.005753 0.001200 NO Predicted change in Energy=-7.329455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430849 0.000019 0.269436 2 1 0 -1.817446 0.000048 1.289202 3 6 0 -0.954765 1.218271 -0.248908 4 1 0 -1.312050 2.145407 0.198932 5 1 0 -0.823172 1.298646 -1.326468 6 6 0 -0.954796 -1.218255 -0.248833 7 1 0 -1.311979 -2.145368 0.199136 8 1 0 -0.823183 -1.298739 -1.326380 9 6 0 1.430862 0.000038 -0.269431 10 1 0 1.817467 0.000074 -1.289194 11 6 0 0.954761 1.218284 0.248913 12 1 0 1.312034 2.145424 -0.198928 13 1 0 0.823167 1.298657 1.326473 14 6 0 0.954824 -1.218244 0.248835 15 1 0 1.312018 -2.145350 -0.199138 16 1 0 0.823213 -1.298733 1.326381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090588 0.000000 3 C 1.406938 2.143378 0.000000 4 H 2.149831 2.458999 1.089860 0.000000 5 H 2.145370 3.084909 1.088536 1.811864 0.000000 6 C 1.406919 2.143358 2.436526 3.412088 2.741060 7 H 2.149827 2.458974 3.412098 4.290774 3.798372 8 H 2.145380 3.084912 2.741095 3.798382 2.597385 9 C 2.912003 3.602894 2.678755 3.513621 2.807913 10 H 3.602899 4.456537 3.201791 4.075641 2.942899 11 C 2.678754 3.201786 1.973351 2.449589 2.376831 12 H 3.513621 4.075637 2.449589 2.654074 2.558805 13 H 2.807914 2.942892 2.376831 2.558805 3.122263 14 C 2.678810 3.201887 3.135423 4.056519 3.460864 15 H 3.513615 4.075714 4.056443 5.045274 4.206069 16 H 2.807968 2.943008 3.460932 4.206256 4.061350 6 7 8 9 10 6 C 0.000000 7 H 1.089860 0.000000 8 H 1.088534 1.811877 0.000000 9 C 2.678810 3.513615 2.807967 0.000000 10 H 3.201893 4.075718 2.943014 1.090588 0.000000 11 C 3.135423 4.056444 3.460930 1.406938 2.143378 12 H 4.056519 5.045274 4.206252 2.149831 2.458998 13 H 3.460866 4.206072 4.061350 2.145370 3.084909 14 C 1.973403 2.449576 2.376781 1.406919 2.143358 15 H 2.449576 2.654050 2.558615 2.149826 2.458973 16 H 2.376781 2.558615 3.122140 2.145381 3.084911 11 12 13 14 15 11 C 0.000000 12 H 1.089859 0.000000 13 H 1.088536 1.811864 0.000000 14 C 2.436528 3.412089 2.741063 0.000000 15 H 3.412098 4.290774 3.798375 1.089860 0.000000 16 H 2.741098 3.798385 2.597391 1.088534 1.811877 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 1.432382 -0.000012 0.261194 2 1 0 1.824842 -0.000045 1.278719 3 6 0 0.953314 -1.218261 -0.254401 4 1 0 1.313165 -2.145399 0.191374 5 1 0 0.815522 -1.298634 -1.331186 6 6 0 0.953362 1.218265 -0.254325 7 1 0 1.313123 2.145375 0.191581 8 1 0 0.815551 1.298751 -1.331097 9 6 0 -1.432382 -0.000012 -0.261193 10 1 0 -1.824850 -0.000045 -1.278715 11 6 0 -0.953314 -1.218262 0.254401 12 1 0 -1.313165 -2.145399 -0.191377 13 1 0 -0.815522 -1.298637 1.331185 14 6 0 -0.953361 1.218266 0.254325 15 1 0 -1.313122 2.145375 -0.191584 16 1 0 -0.815550 1.298754 1.331096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5161339 4.0579383 2.4553991 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5153602782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\Chair631TSBERNYFINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001247 0.000001 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556927985 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178863 -0.000001077 0.000041823 2 1 0.000060206 0.000000568 -0.000028912 3 6 0.000229087 0.000166279 0.000028956 4 1 0.000015801 -0.000017300 -0.000023517 5 1 -0.000021041 0.000031229 0.000021749 6 6 0.000221758 -0.000167880 0.000024842 7 1 0.000012712 0.000018161 -0.000026076 8 1 -0.000024706 -0.000029977 0.000020742 9 6 0.000179163 -0.000001075 -0.000041746 10 1 -0.000060504 0.000000569 0.000028768 11 6 -0.000229070 0.000166168 -0.000028941 12 1 -0.000015709 -0.000017300 0.000023566 13 1 0.000020927 0.000031204 -0.000021776 14 6 -0.000221736 -0.000167791 -0.000024834 15 1 -0.000012623 0.000018165 0.000026127 16 1 0.000024597 -0.000029943 -0.000020771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229087 RMS 0.000092030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178306 RMS 0.000048595 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03888 0.00497 0.00745 0.00997 0.01197 Eigenvalues --- 0.01539 0.02489 0.02639 0.03877 0.04010 Eigenvalues --- 0.04166 0.04331 0.05341 0.05442 0.05481 Eigenvalues --- 0.05598 0.05685 0.05840 0.06186 0.06896 Eigenvalues --- 0.06966 0.07257 0.08484 0.10918 0.11907 Eigenvalues --- 0.13771 0.14642 0.15228 0.37649 0.37934 Eigenvalues --- 0.37974 0.38222 0.38234 0.38334 0.38348 Eigenvalues --- 0.38579 0.38660 0.38731 0.39003 0.45624 Eigenvalues --- 0.49451 0.51529 Eigenvectors required to have negative eigenvalues: R9 R6 D4 D35 D10 1 -0.56622 0.56464 0.11199 0.11196 0.11136 D41 D1 D32 D7 D38 1 0.11134 0.10873 0.10871 0.10799 0.10797 RFO step: Lambda0=1.211409150D-09 Lambda=-6.18210016D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178239 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06091 -0.00005 0.00000 -0.00008 -0.00008 2.06083 R2 2.65873 0.00018 0.00000 0.00124 0.00124 2.65997 R3 2.65869 0.00018 0.00000 0.00127 0.00127 2.65996 R4 2.05954 -0.00003 0.00000 0.00010 0.00010 2.05964 R5 2.05704 -0.00002 0.00000 0.00014 0.00014 2.05718 R6 3.72909 -0.00017 0.00000 -0.01253 -0.01253 3.71656 R7 2.05954 -0.00003 0.00000 0.00010 0.00010 2.05964 R8 2.05703 -0.00002 0.00000 0.00015 0.00015 2.05718 R9 3.72919 -0.00015 0.00000 -0.01262 -0.01262 3.71657 R10 2.06091 -0.00005 0.00000 -0.00008 -0.00008 2.06083 R11 2.65873 0.00018 0.00000 0.00124 0.00124 2.65997 R12 2.65869 0.00018 0.00000 0.00127 0.00127 2.65996 R13 2.05954 -0.00003 0.00000 0.00010 0.00010 2.05964 R14 2.05704 -0.00002 0.00000 0.00014 0.00014 2.05718 R15 2.05954 -0.00003 0.00000 0.00010 0.00010 2.05964 R16 2.05703 -0.00002 0.00000 0.00015 0.00015 2.05718 A1 2.05378 -0.00002 0.00000 -0.00058 -0.00059 2.05319 A2 2.05378 -0.00002 0.00000 -0.00058 -0.00058 2.05320 A3 2.09390 0.00003 0.00000 -0.00079 -0.00080 2.09311 A4 2.06495 0.00002 0.00000 -0.00117 -0.00117 2.06378 A5 2.05957 -0.00001 0.00000 -0.00071 -0.00072 2.05885 A6 1.80750 -0.00001 0.00000 0.00184 0.00184 1.80935 A7 1.96448 -0.00002 0.00000 -0.00147 -0.00148 1.96300 A8 1.78601 -0.00001 0.00000 0.00112 0.00112 1.78713 A9 1.70394 0.00002 0.00000 0.00226 0.00226 1.70620 A10 2.06497 0.00002 0.00000 -0.00119 -0.00119 2.06378 A11 2.05962 -0.00001 0.00000 -0.00076 -0.00077 2.05885 A12 1.80753 -0.00001 0.00000 0.00182 0.00182 1.80935 A13 1.96450 -0.00002 0.00000 -0.00150 -0.00150 1.96300 A14 1.78594 0.00000 0.00000 0.00120 0.00120 1.78714 A15 1.70383 0.00002 0.00000 0.00236 0.00236 1.70619 A16 2.05378 -0.00002 0.00000 -0.00058 -0.00059 2.05319 A17 2.05378 -0.00002 0.00000 -0.00058 -0.00058 2.05320 A18 2.09391 0.00003 0.00000 -0.00079 -0.00080 2.09311 A19 1.80750 -0.00001 0.00000 0.00184 0.00184 1.80935 A20 1.78601 -0.00001 0.00000 0.00112 0.00112 1.78713 A21 1.70394 0.00002 0.00000 0.00226 0.00226 1.70620 A22 2.06495 0.00002 0.00000 -0.00117 -0.00117 2.06378 A23 2.05957 -0.00001 0.00000 -0.00071 -0.00072 2.05885 A24 1.96448 -0.00002 0.00000 -0.00147 -0.00148 1.96300 A25 1.80753 -0.00001 0.00000 0.00182 0.00182 1.80935 A26 1.78594 0.00000 0.00000 0.00120 0.00120 1.78714 A27 1.70383 0.00002 0.00000 0.00236 0.00236 1.70619 A28 2.06497 0.00002 0.00000 -0.00119 -0.00119 2.06378 A29 2.05962 -0.00001 0.00000 -0.00076 -0.00077 2.05885 A30 1.96450 -0.00002 0.00000 -0.00150 -0.00150 1.96300 D1 -0.39131 -0.00001 0.00000 -0.00379 -0.00379 -0.39510 D2 -2.85678 -0.00001 0.00000 0.00187 0.00186 -2.85492 D3 1.56873 -0.00002 0.00000 -0.00171 -0.00171 1.56702 D4 -3.10007 0.00001 0.00000 0.00123 0.00123 -3.09884 D5 0.71764 0.00002 0.00000 0.00689 0.00689 0.72453 D6 -1.14003 0.00000 0.00000 0.00331 0.00331 -1.13672 D7 0.39116 0.00002 0.00000 0.00394 0.00394 0.39510 D8 2.85679 0.00000 0.00000 -0.00187 -0.00187 2.85492 D9 -1.56882 0.00002 0.00000 0.00180 0.00180 -1.56702 D10 3.09993 0.00000 0.00000 -0.00109 -0.00109 3.09884 D11 -0.71763 -0.00002 0.00000 -0.00690 -0.00689 -0.72453 D12 1.13994 0.00000 0.00000 -0.00323 -0.00323 1.13672 D13 0.94372 -0.00003 0.00000 -0.00092 -0.00092 0.94280 D14 3.09945 -0.00001 0.00000 -0.00095 -0.00095 3.09850 D15 -1.17350 -0.00003 0.00000 -0.00153 -0.00153 -1.17503 D16 3.09945 -0.00001 0.00000 -0.00095 -0.00095 3.09850 D17 -1.02801 0.00001 0.00000 -0.00098 -0.00098 -1.02899 D18 0.98223 -0.00001 0.00000 -0.00157 -0.00157 0.98066 D19 -1.17350 -0.00003 0.00000 -0.00153 -0.00153 -1.17503 D20 0.98223 -0.00001 0.00000 -0.00157 -0.00157 0.98066 D21 2.99246 -0.00002 0.00000 -0.00215 -0.00215 2.99031 D22 -0.94355 0.00003 0.00000 0.00075 0.00075 -0.94280 D23 -3.09928 0.00001 0.00000 0.00078 0.00078 -3.09850 D24 1.17369 0.00003 0.00000 0.00134 0.00134 1.17503 D25 -3.09928 0.00001 0.00000 0.00078 0.00078 -3.09850 D26 1.02817 -0.00001 0.00000 0.00082 0.00082 1.02899 D27 -0.98204 0.00001 0.00000 0.00138 0.00138 -0.98066 D28 1.17369 0.00003 0.00000 0.00134 0.00134 1.17503 D29 -0.98204 0.00001 0.00000 0.00138 0.00138 -0.98066 D30 -2.99225 0.00002 0.00000 0.00194 0.00194 -2.99032 D31 1.56874 -0.00002 0.00000 -0.00172 -0.00172 1.56702 D32 -0.39130 -0.00001 0.00000 -0.00380 -0.00380 -0.39510 D33 -2.85677 -0.00001 0.00000 0.00186 0.00186 -2.85492 D34 -1.14003 0.00000 0.00000 0.00331 0.00331 -1.13672 D35 -3.10007 0.00001 0.00000 0.00123 0.00123 -3.09884 D36 0.71764 0.00002 0.00000 0.00689 0.00689 0.72453 D37 -1.56883 0.00002 0.00000 0.00181 0.00181 -1.56702 D38 0.39115 0.00002 0.00000 0.00395 0.00395 0.39510 D39 2.85678 0.00000 0.00000 -0.00186 -0.00186 2.85492 D40 1.13994 0.00000 0.00000 -0.00322 -0.00322 1.13672 D41 3.09992 0.00000 0.00000 -0.00108 -0.00108 3.09884 D42 -0.71764 -0.00002 0.00000 -0.00689 -0.00689 -0.72453 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.006229 0.001800 NO RMS Displacement 0.001782 0.001200 NO Predicted change in Energy=-3.090322D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430136 0.000000 0.268823 2 1 0 -1.816108 -0.000002 1.288779 3 6 0 -0.951513 1.218561 -0.248235 4 1 0 -1.310134 2.145256 0.199580 5 1 0 -0.822188 1.300075 -1.326060 6 6 0 -0.951499 -1.218551 -0.248235 7 1 0 -1.310107 -2.145251 0.199578 8 1 0 -0.822173 -1.300059 -1.326059 9 6 0 1.430149 0.000019 -0.268819 10 1 0 1.816121 0.000023 -1.288775 11 6 0 0.951510 1.218574 0.248240 12 1 0 1.310119 2.145274 -0.199574 13 1 0 0.822184 1.300084 1.326065 14 6 0 0.951528 -1.218539 0.248237 15 1 0 1.310149 -2.145234 -0.199578 16 1 0 0.822203 -1.300050 1.326061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090543 0.000000 3 C 1.407594 2.143556 0.000000 4 H 2.149726 2.458556 1.089913 0.000000 5 H 2.145564 3.084713 1.088612 1.811077 0.000000 6 C 1.407589 2.143553 2.437112 3.412383 2.742609 7 H 2.149722 2.458554 3.412384 4.290508 3.799462 8 H 2.145558 3.084709 2.742605 3.799458 2.600134 9 C 2.910377 3.600597 2.675366 3.511495 2.807299 10 H 3.600597 4.453860 3.198024 4.073168 2.941462 11 C 2.675366 3.198024 1.966719 2.444615 2.372987 12 H 3.511495 4.073168 2.444615 2.650481 2.555399 13 H 2.807299 2.941462 2.372987 2.555399 3.120533 14 C 2.675367 3.198026 3.131694 4.053715 3.459464 15 H 3.511494 4.073169 4.053714 5.043165 4.205469 16 H 2.807297 2.941462 3.459462 4.205467 4.061824 6 7 8 9 10 6 C 0.000000 7 H 1.089913 0.000000 8 H 1.088611 1.811077 0.000000 9 C 2.675367 3.511494 2.807296 0.000000 10 H 3.198026 4.073169 2.941462 1.090543 0.000000 11 C 3.131694 4.053714 3.459462 1.407594 2.143556 12 H 4.053714 5.043165 4.205467 2.149726 2.458555 13 H 3.459465 4.205470 4.061824 2.145565 3.084713 14 C 1.966723 2.444619 2.372987 1.407589 2.143553 15 H 2.444619 2.650484 2.555401 2.149722 2.458554 16 H 2.372987 2.555401 3.120531 2.145558 3.084709 11 12 13 14 15 11 C 0.000000 12 H 1.089913 0.000000 13 H 1.088612 1.811077 0.000000 14 C 2.437112 3.412383 2.742609 0.000000 15 H 3.412384 4.290507 3.799462 1.089913 0.000000 16 H 2.742605 3.799458 2.600134 1.088611 1.811077 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 1.431799 0.000002 0.259858 2 1 0 1.824151 0.000000 1.277376 3 6 0 0.949938 -1.218557 -0.254193 4 1 0 1.311351 -2.145254 0.191367 5 1 0 0.813864 -1.300068 -1.331186 6 6 0 0.949940 1.218556 -0.254191 7 1 0 1.311353 2.145253 0.191368 8 1 0 0.813866 1.300065 -1.331184 9 6 0 -1.431799 0.000002 -0.259858 10 1 0 -1.824151 0.000000 -1.277376 11 6 0 -0.949938 -1.218557 0.254193 12 1 0 -1.311351 -2.145254 -0.191367 13 1 0 -0.813864 -1.300069 1.331186 14 6 0 -0.949940 1.218556 0.254191 15 1 0 -1.311352 2.145254 -0.191368 16 1 0 -0.813866 1.300066 1.331184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153775 4.0714458 2.4594534 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6357702119 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\Chair631TSBERNYFINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000327 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556931035 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014942 0.000002370 0.000041741 2 1 0.000002656 0.000000011 -0.000011261 3 6 0.000003543 0.000032041 -0.000021462 4 1 0.000002411 -0.000007233 -0.000000041 5 1 -0.000002761 -0.000001576 0.000007218 6 6 0.000002662 -0.000033886 -0.000022870 7 1 0.000002537 0.000006987 0.000000116 8 1 -0.000002462 0.000001287 0.000006812 9 6 0.000014947 0.000002369 -0.000041722 10 1 -0.000002661 0.000000011 0.000011259 11 6 -0.000003544 0.000032030 0.000021448 12 1 -0.000002407 -0.000007226 0.000000049 13 1 0.000002757 -0.000001581 -0.000007221 14 6 -0.000002663 -0.000033877 0.000022859 15 1 -0.000002532 0.000006981 -0.000000109 16 1 0.000002459 0.000001292 -0.000006816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041741 RMS 0.000015153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029837 RMS 0.000006805 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03888 0.00497 0.00756 0.01000 0.01197 Eigenvalues --- 0.01540 0.02488 0.02639 0.03876 0.04009 Eigenvalues --- 0.04166 0.04329 0.05340 0.05439 0.05480 Eigenvalues --- 0.05597 0.05684 0.05840 0.06181 0.06895 Eigenvalues --- 0.06966 0.07256 0.08459 0.10916 0.11901 Eigenvalues --- 0.13767 0.14634 0.15225 0.37648 0.37934 Eigenvalues --- 0.37961 0.38222 0.38234 0.38332 0.38348 Eigenvalues --- 0.38570 0.38660 0.38731 0.39003 0.45623 Eigenvalues --- 0.49451 0.51533 Eigenvectors required to have negative eigenvalues: R9 R6 D4 D35 D10 1 -0.56614 0.56487 0.11181 0.11179 0.11123 D41 D1 D32 D7 D38 1 0.11121 0.10857 0.10855 0.10778 0.10775 RFO step: Lambda0=3.608214422D-12 Lambda=-1.12413409D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R2 2.65997 0.00003 0.00000 0.00004 0.00004 2.66001 R3 2.65996 0.00003 0.00000 0.00005 0.00005 2.66001 R4 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R5 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R6 3.71656 0.00000 0.00000 0.00013 0.00013 3.71669 R7 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R8 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R9 3.71657 0.00000 0.00000 0.00012 0.00012 3.71668 R10 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R11 2.65997 0.00003 0.00000 0.00004 0.00004 2.66001 R12 2.65996 0.00003 0.00000 0.00005 0.00005 2.66001 R13 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R14 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R15 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R16 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 A1 2.05319 0.00000 0.00000 0.00002 0.00002 2.05322 A2 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 A3 2.09311 0.00000 0.00000 0.00000 0.00000 2.09310 A4 2.06378 0.00000 0.00000 -0.00002 -0.00002 2.06376 A5 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 A6 1.80935 0.00000 0.00000 -0.00003 -0.00003 1.80931 A7 1.96300 0.00000 0.00000 0.00004 0.00004 1.96304 A8 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78713 A9 1.70620 0.00000 0.00000 0.00000 0.00000 1.70620 A10 2.06378 0.00000 0.00000 -0.00002 -0.00002 2.06376 A11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A12 1.80935 0.00000 0.00000 -0.00003 -0.00003 1.80931 A13 1.96300 0.00000 0.00000 0.00004 0.00004 1.96304 A14 1.78714 0.00000 0.00000 -0.00001 -0.00001 1.78713 A15 1.70619 0.00000 0.00000 0.00001 0.00001 1.70620 A16 2.05319 0.00000 0.00000 0.00002 0.00002 2.05322 A17 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 A18 2.09311 0.00000 0.00000 0.00000 0.00000 2.09310 A19 1.80935 0.00000 0.00000 -0.00003 -0.00003 1.80931 A20 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78713 A21 1.70620 0.00000 0.00000 0.00000 0.00000 1.70620 A22 2.06378 0.00000 0.00000 -0.00002 -0.00002 2.06376 A23 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 A24 1.96300 0.00000 0.00000 0.00004 0.00004 1.96304 A25 1.80935 0.00000 0.00000 -0.00003 -0.00003 1.80931 A26 1.78714 0.00000 0.00000 -0.00001 -0.00001 1.78713 A27 1.70619 0.00000 0.00000 0.00001 0.00001 1.70620 A28 2.06378 0.00000 0.00000 -0.00002 -0.00002 2.06376 A29 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 A30 1.96300 0.00000 0.00000 0.00004 0.00004 1.96304 D1 -0.39510 0.00000 0.00000 0.00009 0.00009 -0.39501 D2 -2.85492 0.00000 0.00000 0.00003 0.00003 -2.85488 D3 1.56702 0.00000 0.00000 0.00005 0.00005 1.56706 D4 -3.09884 0.00000 0.00000 -0.00003 -0.00003 -3.09887 D5 0.72453 0.00000 0.00000 -0.00008 -0.00008 0.72445 D6 -1.13672 0.00000 0.00000 -0.00007 -0.00007 -1.13679 D7 0.39510 0.00000 0.00000 -0.00009 -0.00009 0.39502 D8 2.85492 0.00000 0.00000 -0.00004 -0.00004 2.85488 D9 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D10 3.09884 0.00000 0.00000 0.00003 0.00003 3.09887 D11 -0.72453 0.00000 0.00000 0.00008 0.00008 -0.72445 D12 1.13672 0.00000 0.00000 0.00007 0.00007 1.13679 D13 0.94280 0.00000 0.00000 0.00003 0.00003 0.94284 D14 3.09850 0.00000 0.00000 0.00000 0.00000 3.09850 D15 -1.17503 0.00000 0.00000 0.00004 0.00004 -1.17500 D16 3.09850 0.00000 0.00000 0.00000 0.00000 3.09850 D17 -1.02899 0.00000 0.00000 -0.00004 -0.00004 -1.02903 D18 0.98066 0.00000 0.00000 0.00000 0.00000 0.98066 D19 -1.17503 0.00000 0.00000 0.00004 0.00004 -1.17500 D20 0.98066 0.00000 0.00000 0.00000 0.00000 0.98066 D21 2.99031 0.00000 0.00000 0.00004 0.00004 2.99035 D22 -0.94280 0.00000 0.00000 -0.00003 -0.00003 -0.94284 D23 -3.09850 0.00000 0.00000 0.00000 0.00000 -3.09850 D24 1.17503 0.00000 0.00000 -0.00004 -0.00004 1.17500 D25 -3.09850 0.00000 0.00000 0.00000 0.00000 -3.09850 D26 1.02899 0.00000 0.00000 0.00004 0.00004 1.02903 D27 -0.98066 0.00000 0.00000 0.00000 0.00000 -0.98066 D28 1.17503 0.00000 0.00000 -0.00004 -0.00004 1.17500 D29 -0.98066 0.00000 0.00000 0.00000 0.00000 -0.98066 D30 -2.99032 0.00000 0.00000 -0.00004 -0.00004 -2.99035 D31 1.56702 0.00000 0.00000 0.00005 0.00005 1.56706 D32 -0.39510 0.00000 0.00000 0.00009 0.00009 -0.39501 D33 -2.85492 0.00000 0.00000 0.00003 0.00003 -2.85488 D34 -1.13672 0.00000 0.00000 -0.00007 -0.00007 -1.13679 D35 -3.09884 0.00000 0.00000 -0.00003 -0.00003 -3.09887 D36 0.72453 0.00000 0.00000 -0.00008 -0.00008 0.72445 D37 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D38 0.39510 0.00000 0.00000 -0.00009 -0.00009 0.39502 D39 2.85492 0.00000 0.00000 -0.00004 -0.00004 2.85488 D40 1.13672 0.00000 0.00000 0.00007 0.00007 1.13679 D41 3.09884 0.00000 0.00000 0.00003 0.00003 3.09887 D42 -0.72453 0.00000 0.00000 0.00008 0.00008 -0.72445 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000069 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-5.618865D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4076 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4076 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,11) 1.9667 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9667 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4076 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4076 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6394 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6395 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9261 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2457 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9637 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.6678 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4716 -DE/DX = 0.0 ! ! A8 A(4,3,11) 102.3953 -DE/DX = 0.0 ! ! A9 A(5,3,11) 97.7578 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.2458 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.9636 -DE/DX = 0.0 ! ! A12 A(1,6,14) 103.6679 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4716 -DE/DX = 0.0 ! ! A14 A(7,6,14) 102.3953 -DE/DX = 0.0 ! ! A15 A(8,6,14) 97.7576 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6394 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6395 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9261 -DE/DX = 0.0 ! ! A19 A(3,11,9) 103.6678 -DE/DX = 0.0 ! ! A20 A(3,11,12) 102.3953 -DE/DX = 0.0 ! ! A21 A(3,11,13) 97.7578 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2457 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9637 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4716 -DE/DX = 0.0 ! ! A25 A(6,14,9) 103.6679 -DE/DX = 0.0 ! ! A26 A(6,14,15) 102.3953 -DE/DX = 0.0 ! ! A27 A(6,14,16) 97.7576 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.2458 -DE/DX = 0.0 ! ! A29 A(9,14,16) 117.9636 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4716 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -22.6377 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.5748 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 89.7835 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.5505 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 41.5124 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -65.1293 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 22.6377 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 163.5749 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -89.7836 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.5505 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -41.5123 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) 65.1292 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) 54.0187 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) 177.5309 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) -67.3245 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) 177.531 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) -58.9568 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) 56.1877 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) -67.3245 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) 56.1877 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) 171.3322 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -54.0187 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -177.531 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 67.3244 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -177.531 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 58.9567 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -56.1879 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 67.3244 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -56.1879 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -171.3324 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) 89.7835 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -22.6377 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -163.5748 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) -65.1293 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.5505 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 41.5124 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) -89.7836 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 22.6377 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 163.5749 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) 65.1292 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.5504 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -41.5124 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430136 0.000000 0.268823 2 1 0 -1.816108 -0.000002 1.288779 3 6 0 -0.951513 1.218561 -0.248235 4 1 0 -1.310134 2.145256 0.199580 5 1 0 -0.822188 1.300075 -1.326060 6 6 0 -0.951499 -1.218551 -0.248235 7 1 0 -1.310107 -2.145251 0.199578 8 1 0 -0.822173 -1.300059 -1.326059 9 6 0 1.430149 0.000019 -0.268819 10 1 0 1.816121 0.000023 -1.288775 11 6 0 0.951510 1.218574 0.248240 12 1 0 1.310119 2.145274 -0.199574 13 1 0 0.822184 1.300084 1.326065 14 6 0 0.951528 -1.218539 0.248237 15 1 0 1.310149 -2.145234 -0.199578 16 1 0 0.822203 -1.300050 1.326061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090543 0.000000 3 C 1.407594 2.143556 0.000000 4 H 2.149726 2.458556 1.089913 0.000000 5 H 2.145564 3.084713 1.088612 1.811077 0.000000 6 C 1.407589 2.143553 2.437112 3.412383 2.742609 7 H 2.149722 2.458554 3.412384 4.290508 3.799462 8 H 2.145558 3.084709 2.742605 3.799458 2.600134 9 C 2.910377 3.600597 2.675366 3.511495 2.807299 10 H 3.600597 4.453860 3.198024 4.073168 2.941462 11 C 2.675366 3.198024 1.966719 2.444615 2.372987 12 H 3.511495 4.073168 2.444615 2.650481 2.555399 13 H 2.807299 2.941462 2.372987 2.555399 3.120533 14 C 2.675367 3.198026 3.131694 4.053715 3.459464 15 H 3.511494 4.073169 4.053714 5.043165 4.205469 16 H 2.807297 2.941462 3.459462 4.205467 4.061824 6 7 8 9 10 6 C 0.000000 7 H 1.089913 0.000000 8 H 1.088611 1.811077 0.000000 9 C 2.675367 3.511494 2.807296 0.000000 10 H 3.198026 4.073169 2.941462 1.090543 0.000000 11 C 3.131694 4.053714 3.459462 1.407594 2.143556 12 H 4.053714 5.043165 4.205467 2.149726 2.458555 13 H 3.459465 4.205470 4.061824 2.145565 3.084713 14 C 1.966723 2.444619 2.372987 1.407589 2.143553 15 H 2.444619 2.650484 2.555401 2.149722 2.458554 16 H 2.372987 2.555401 3.120531 2.145558 3.084709 11 12 13 14 15 11 C 0.000000 12 H 1.089913 0.000000 13 H 1.088612 1.811077 0.000000 14 C 2.437112 3.412383 2.742609 0.000000 15 H 3.412384 4.290507 3.799462 1.089913 0.000000 16 H 2.742605 3.799458 2.600134 1.088611 1.811077 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 1.431799 0.000002 0.259858 2 1 0 1.824151 0.000000 1.277376 3 6 0 0.949938 -1.218557 -0.254193 4 1 0 1.311351 -2.145254 0.191367 5 1 0 0.813864 -1.300068 -1.331186 6 6 0 0.949940 1.218556 -0.254191 7 1 0 1.311353 2.145253 0.191368 8 1 0 0.813866 1.300065 -1.331184 9 6 0 -1.431799 0.000002 -0.259858 10 1 0 -1.824151 0.000000 -1.277376 11 6 0 -0.949938 -1.218557 0.254193 12 1 0 -1.311351 -2.145254 -0.191367 13 1 0 -0.813864 -1.300069 1.331186 14 6 0 -0.949940 1.218556 0.254191 15 1 0 -1.311352 2.145254 -0.191368 16 1 0 -0.813866 1.300066 1.331184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153775 4.0714458 2.4594534 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18657 -10.18657 -10.18655 -10.18655 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80658 -0.74814 -0.69947 -0.62954 Alpha occ. eigenvalues -- -0.55623 -0.54151 -0.46974 -0.44889 -0.43222 Alpha occ. eigenvalues -- -0.40021 -0.37175 -0.36428 -0.35742 -0.34733 Alpha occ. eigenvalues -- -0.33444 -0.26429 -0.19344 Alpha virt. eigenvalues -- -0.01138 0.06377 0.10946 0.11175 0.13035 Alpha virt. eigenvalues -- 0.14659 0.15210 0.15428 0.18920 0.19154 Alpha virt. eigenvalues -- 0.19789 0.19915 0.22332 0.30412 0.31675 Alpha virt. eigenvalues -- 0.35224 0.35271 0.50258 0.51140 0.51632 Alpha virt. eigenvalues -- 0.52416 0.57506 0.57631 0.60941 0.62537 Alpha virt. eigenvalues -- 0.63423 0.64901 0.66894 0.74352 0.74757 Alpha virt. eigenvalues -- 0.79543 0.80628 0.81021 0.83898 0.85952 Alpha virt. eigenvalues -- 0.86118 0.87830 0.90600 0.93800 0.94160 Alpha virt. eigenvalues -- 0.94218 0.96052 0.97657 1.04778 1.16470 Alpha virt. eigenvalues -- 1.17998 1.22286 1.24521 1.37557 1.39601 Alpha virt. eigenvalues -- 1.40519 1.52899 1.56389 1.58508 1.71469 Alpha virt. eigenvalues -- 1.73395 1.74580 1.80049 1.80940 1.89197 Alpha virt. eigenvalues -- 1.95299 2.01556 2.03998 2.08536 2.08580 Alpha virt. eigenvalues -- 2.09193 2.24205 2.24515 2.26443 2.27471 Alpha virt. eigenvalues -- 2.28741 2.29564 2.31023 2.47271 2.51633 Alpha virt. eigenvalues -- 2.58655 2.59416 2.76199 2.79149 2.81289 Alpha virt. eigenvalues -- 2.84670 4.14444 4.25279 4.26649 4.42192 Alpha virt. eigenvalues -- 4.42286 4.50725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831985 0.377864 0.552734 -0.028106 -0.033073 0.552738 2 H 0.377864 0.616898 -0.053262 -0.007270 0.005617 -0.053262 3 C 0.552734 -0.053262 5.092117 0.359541 0.375413 -0.047646 4 H -0.028106 -0.007270 0.359541 0.577453 -0.041734 0.005481 5 H -0.033073 0.005617 0.375413 -0.041734 0.575646 -0.008042 6 C 0.552738 -0.053262 -0.047646 0.005481 -0.008042 5.092116 7 H -0.028106 -0.007270 0.005481 -0.000204 -0.000122 0.359542 8 H -0.033073 0.005617 -0.008042 -0.000122 0.004802 0.375414 9 C -0.055237 -0.000547 -0.040090 0.002177 -0.007679 -0.040090 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001523 -0.001121 11 C -0.040090 -0.001121 0.148982 -0.009421 -0.023463 -0.021664 12 H 0.002177 -0.000048 -0.009421 -0.000788 -0.002095 0.000565 13 H -0.007679 0.001523 -0.023463 -0.002095 0.002416 -0.000150 14 C -0.040090 -0.001121 -0.021664 0.000565 -0.000150 0.148978 15 H 0.002177 -0.000048 0.000565 -0.000002 -0.000044 -0.009421 16 H -0.007679 0.001523 -0.000150 -0.000044 0.000066 -0.023463 7 8 9 10 11 12 1 C -0.028106 -0.033073 -0.055237 -0.000547 -0.040090 0.002177 2 H -0.007270 0.005617 -0.000547 0.000027 -0.001121 -0.000048 3 C 0.005481 -0.008042 -0.040090 -0.001121 0.148982 -0.009421 4 H -0.000204 -0.000122 0.002177 -0.000048 -0.009421 -0.000788 5 H -0.000122 0.004802 -0.007679 0.001523 -0.023463 -0.002095 6 C 0.359542 0.375414 -0.040090 -0.001121 -0.021664 0.000565 7 H 0.577453 -0.041734 0.002177 -0.000048 0.000565 -0.000002 8 H -0.041734 0.575646 -0.007679 0.001523 -0.000150 -0.000044 9 C 0.002177 -0.007679 4.831985 0.377864 0.552734 -0.028106 10 H -0.000048 0.001523 0.377864 0.616898 -0.053262 -0.007270 11 C 0.000565 -0.000150 0.552734 -0.053262 5.092117 0.359541 12 H -0.000002 -0.000044 -0.028106 -0.007270 0.359541 0.577453 13 H -0.000044 0.000066 -0.033073 0.005617 0.375413 -0.041734 14 C -0.009421 -0.023463 0.552738 -0.053262 -0.047646 0.005481 15 H -0.000788 -0.002095 -0.028106 -0.007270 0.005481 -0.000204 16 H -0.002095 0.002416 -0.033073 0.005617 -0.008042 -0.000122 13 14 15 16 1 C -0.007679 -0.040090 0.002177 -0.007679 2 H 0.001523 -0.001121 -0.000048 0.001523 3 C -0.023463 -0.021664 0.000565 -0.000150 4 H -0.002095 0.000565 -0.000002 -0.000044 5 H 0.002416 -0.000150 -0.000044 0.000066 6 C -0.000150 0.148978 -0.009421 -0.023463 7 H -0.000044 -0.009421 -0.000788 -0.002095 8 H 0.000066 -0.023463 -0.002095 0.002416 9 C -0.033073 0.552738 -0.028106 -0.033073 10 H 0.005617 -0.053262 -0.007270 0.005617 11 C 0.375413 -0.047646 0.005481 -0.008042 12 H -0.041734 0.005481 -0.000204 -0.000122 13 H 0.575646 -0.008042 -0.000122 0.004802 14 C -0.008042 5.092116 0.359542 0.375414 15 H -0.000122 0.359542 0.577453 -0.041734 16 H 0.004802 0.375414 -0.041734 0.575646 Mulliken charges: 1 1 C -0.045995 2 H 0.114881 3 C -0.329976 4 H 0.144615 5 H 0.150918 6 C -0.329976 7 H 0.144615 8 H 0.150918 9 C -0.045995 10 H 0.114881 11 C -0.329976 12 H 0.144615 13 H 0.150918 14 C -0.329976 15 H 0.144615 16 H 0.150918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068886 3 C -0.034443 6 C -0.034443 9 C 0.068886 11 C -0.034443 14 C -0.034443 Electronic spatial extent (au): = 571.0225 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3970 YY= -35.5146 ZZ= -36.3868 XY= 0.0000 XZ= 1.6724 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2975 YY= 2.5849 ZZ= 1.7127 XY= 0.0000 XZ= 1.6724 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9785 YYYY= -319.8213 ZZZZ= -91.2772 XXXY= 0.0000 XXXZ= 10.2197 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4168 ZZZY= 0.0000 XXYY= -111.4139 XXZZ= -73.1053 YYZZ= -70.6223 XXYZ= 0.0000 YYXZ= 3.3111 ZZXY= 0.0000 N-N= 2.306357702119D+02 E-N=-1.003406287971D+03 KE= 2.321954840614D+02 1|1| IMPERIAL COLLEGE-CHWS-133|FTS|RB3LYP|6-31G(d)|C6H10|JB713|17-Dec- 2015|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivit y integral=grid=ultrafine||Title Card Required||0,1|C,-1.4301362846,-0 .0000003934,0.2688227345|H,-1.8161076756,-0.000002209,1.2887786903|C,- 0.9515130145,1.2185613682,-0.2482350185|H,-1.3101341319,2.1452561198,0 .1995802869|H,-0.8221879894,1.300074644,-1.3260598353|C,-0.9514992757, -1.2185509667,-0.2482349189|H,-1.3101074209,-2.1452514603,0.1995780512 |H,-0.8221725629,-1.3000589776,-1.3260592503|C,1.4301493943,0.00001875 24,-0.2688191278|H,1.816120825,0.0000234742,-1.2887750763|C,0.95151013 91,1.2185735452,0.2482403322|H,1.3101190457,2.1452735334,-0.199573907| H,0.822184169,1.3000837816,1.3260652667|C,0.9515283593,-1.2185389015,0 .2482367068|H,1.3101486019,-2.1452339418,-0.1995778559|H,0.8222028209, -1.3000503687,1.3260609214||Version=EM64W-G09RevD.01|State=1-A|HF=-234 .556931|RMSD=5.279e-009|RMSF=1.515e-005|Dipole=-0.0000003,0.0000008,0. |Quadrupole=-3.2105035,1.9217857,1.2887178,-0.0000328,-1.2153,-0.00000 75|PG=C01 [X(C6H10)]||@ TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 4 minutes 25.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 13:04:23 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\Chair631TSBERNYFINAL.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4301362846,-0.0000003934,0.2688227345 H,0,-1.8161076756,-0.000002209,1.2887786903 C,0,-0.9515130145,1.2185613682,-0.2482350185 H,0,-1.3101341319,2.1452561198,0.1995802869 H,0,-0.8221879894,1.300074644,-1.3260598353 C,0,-0.9514992757,-1.2185509667,-0.2482349189 H,0,-1.3101074209,-2.1452514603,0.1995780512 H,0,-0.8221725629,-1.3000589776,-1.3260592503 C,0,1.4301493943,0.0000187524,-0.2688191278 H,0,1.816120825,0.0000234742,-1.2887750763 C,0,0.9515101391,1.2185735452,0.2482403322 H,0,1.3101190457,2.1452735334,-0.199573907 H,0,0.822184169,1.3000837816,1.3260652667 C,0,0.9515283593,-1.2185389015,0.2482367068 H,0,1.3101486019,-2.1452339418,-0.1995778559 H,0,0.8222028209,-1.3000503687,1.3260609214 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4076 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4076 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.9667 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(6,14) 1.9667 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4076 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4076 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6394 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6395 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9261 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2457 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9637 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 103.6678 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.4716 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 102.3953 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 97.7578 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.2458 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 117.9636 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 103.6679 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4716 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 102.3953 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 97.7576 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6394 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.6395 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.9261 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 103.6678 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 102.3953 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 97.7578 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.2457 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 117.9637 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.4716 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 103.6679 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 102.3953 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 97.7576 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.2458 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 117.9636 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4716 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -22.6377 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -163.5748 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 89.7835 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.5505 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 41.5124 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) -65.1293 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 22.6377 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 163.5749 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -89.7836 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 177.5505 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -41.5123 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) 65.1292 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) 54.0187 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) 177.5309 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) -67.3245 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) 177.531 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) -58.9568 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) 56.1877 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) -67.3245 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) 56.1877 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) 171.3322 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) -54.0187 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) -177.531 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) 67.3244 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) -177.531 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 58.9567 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) -56.1879 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) 67.3244 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) -56.1879 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) -171.3324 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) 89.7835 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -22.6377 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -163.5748 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) -65.1293 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.5505 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 41.5124 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) -89.7836 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 22.6377 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 163.5749 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) 65.1292 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 177.5504 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -41.5124 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430136 0.000000 0.268823 2 1 0 -1.816108 -0.000002 1.288779 3 6 0 -0.951513 1.218561 -0.248235 4 1 0 -1.310134 2.145256 0.199580 5 1 0 -0.822188 1.300075 -1.326060 6 6 0 -0.951499 -1.218551 -0.248235 7 1 0 -1.310107 -2.145251 0.199578 8 1 0 -0.822173 -1.300059 -1.326059 9 6 0 1.430149 0.000019 -0.268819 10 1 0 1.816121 0.000023 -1.288775 11 6 0 0.951510 1.218574 0.248240 12 1 0 1.310119 2.145274 -0.199574 13 1 0 0.822184 1.300084 1.326065 14 6 0 0.951528 -1.218539 0.248237 15 1 0 1.310149 -2.145234 -0.199578 16 1 0 0.822203 -1.300050 1.326061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090543 0.000000 3 C 1.407594 2.143556 0.000000 4 H 2.149726 2.458556 1.089913 0.000000 5 H 2.145564 3.084713 1.088612 1.811077 0.000000 6 C 1.407589 2.143553 2.437112 3.412383 2.742609 7 H 2.149722 2.458554 3.412384 4.290508 3.799462 8 H 2.145558 3.084709 2.742605 3.799458 2.600134 9 C 2.910377 3.600597 2.675366 3.511495 2.807299 10 H 3.600597 4.453860 3.198024 4.073168 2.941462 11 C 2.675366 3.198024 1.966719 2.444615 2.372987 12 H 3.511495 4.073168 2.444615 2.650481 2.555399 13 H 2.807299 2.941462 2.372987 2.555399 3.120533 14 C 2.675367 3.198026 3.131694 4.053715 3.459464 15 H 3.511494 4.073169 4.053714 5.043165 4.205469 16 H 2.807297 2.941462 3.459462 4.205467 4.061824 6 7 8 9 10 6 C 0.000000 7 H 1.089913 0.000000 8 H 1.088611 1.811077 0.000000 9 C 2.675367 3.511494 2.807296 0.000000 10 H 3.198026 4.073169 2.941462 1.090543 0.000000 11 C 3.131694 4.053714 3.459462 1.407594 2.143556 12 H 4.053714 5.043165 4.205467 2.149726 2.458555 13 H 3.459465 4.205470 4.061824 2.145565 3.084713 14 C 1.966723 2.444619 2.372987 1.407589 2.143553 15 H 2.444619 2.650484 2.555401 2.149722 2.458554 16 H 2.372987 2.555401 3.120531 2.145558 3.084709 11 12 13 14 15 11 C 0.000000 12 H 1.089913 0.000000 13 H 1.088612 1.811077 0.000000 14 C 2.437112 3.412383 2.742609 0.000000 15 H 3.412384 4.290507 3.799462 1.089913 0.000000 16 H 2.742605 3.799458 2.600134 1.088611 1.811077 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 1.431799 0.000002 0.259858 2 1 0 1.824151 0.000000 1.277376 3 6 0 0.949938 -1.218557 -0.254193 4 1 0 1.311351 -2.145254 0.191367 5 1 0 0.813864 -1.300068 -1.331186 6 6 0 0.949940 1.218556 -0.254191 7 1 0 1.311353 2.145253 0.191368 8 1 0 0.813866 1.300065 -1.331184 9 6 0 -1.431799 0.000002 -0.259858 10 1 0 -1.824151 0.000000 -1.277376 11 6 0 -0.949938 -1.218557 0.254193 12 1 0 -1.311351 -2.145254 -0.191367 13 1 0 -0.813864 -1.300069 1.331186 14 6 0 -0.949940 1.218556 0.254191 15 1 0 -1.311352 2.145254 -0.191368 16 1 0 -0.813866 1.300066 1.331184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153775 4.0714458 2.4594534 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6357702119 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\Chair631TSBERNYFINAL.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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556931035 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.88D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.05D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-01 7.19D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-04 2.62D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 7.11D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.02D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.50D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18657 -10.18657 -10.18655 -10.18655 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80658 -0.74814 -0.69947 -0.62954 Alpha occ. eigenvalues -- -0.55623 -0.54151 -0.46974 -0.44889 -0.43222 Alpha occ. eigenvalues -- -0.40021 -0.37175 -0.36428 -0.35742 -0.34733 Alpha occ. eigenvalues -- -0.33444 -0.26429 -0.19344 Alpha virt. eigenvalues -- -0.01138 0.06377 0.10946 0.11175 0.13035 Alpha virt. eigenvalues -- 0.14659 0.15210 0.15428 0.18920 0.19154 Alpha virt. eigenvalues -- 0.19789 0.19915 0.22332 0.30412 0.31675 Alpha virt. eigenvalues -- 0.35224 0.35271 0.50258 0.51140 0.51632 Alpha virt. eigenvalues -- 0.52416 0.57506 0.57631 0.60941 0.62537 Alpha virt. eigenvalues -- 0.63423 0.64901 0.66894 0.74352 0.74757 Alpha virt. eigenvalues -- 0.79543 0.80628 0.81021 0.83898 0.85952 Alpha virt. eigenvalues -- 0.86118 0.87830 0.90600 0.93800 0.94160 Alpha virt. eigenvalues -- 0.94218 0.96052 0.97657 1.04778 1.16470 Alpha virt. eigenvalues -- 1.17998 1.22286 1.24521 1.37557 1.39601 Alpha virt. eigenvalues -- 1.40519 1.52899 1.56389 1.58508 1.71469 Alpha virt. eigenvalues -- 1.73395 1.74580 1.80049 1.80940 1.89197 Alpha virt. eigenvalues -- 1.95299 2.01556 2.03998 2.08536 2.08580 Alpha virt. eigenvalues -- 2.09193 2.24205 2.24515 2.26443 2.27471 Alpha virt. eigenvalues -- 2.28741 2.29564 2.31023 2.47271 2.51633 Alpha virt. eigenvalues -- 2.58655 2.59416 2.76199 2.79149 2.81289 Alpha virt. eigenvalues -- 2.84670 4.14444 4.25279 4.26649 4.42192 Alpha virt. eigenvalues -- 4.42286 4.50725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831985 0.377864 0.552734 -0.028106 -0.033073 0.552738 2 H 0.377864 0.616898 -0.053262 -0.007270 0.005617 -0.053262 3 C 0.552734 -0.053262 5.092117 0.359541 0.375413 -0.047646 4 H -0.028106 -0.007270 0.359541 0.577453 -0.041734 0.005481 5 H -0.033073 0.005617 0.375413 -0.041734 0.575646 -0.008042 6 C 0.552738 -0.053262 -0.047646 0.005481 -0.008042 5.092116 7 H -0.028106 -0.007270 0.005481 -0.000204 -0.000122 0.359542 8 H -0.033073 0.005617 -0.008042 -0.000122 0.004802 0.375414 9 C -0.055237 -0.000547 -0.040090 0.002177 -0.007679 -0.040090 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001523 -0.001121 11 C -0.040090 -0.001121 0.148982 -0.009421 -0.023463 -0.021664 12 H 0.002177 -0.000048 -0.009421 -0.000788 -0.002095 0.000565 13 H -0.007679 0.001523 -0.023463 -0.002095 0.002416 -0.000150 14 C -0.040090 -0.001121 -0.021664 0.000565 -0.000150 0.148978 15 H 0.002177 -0.000048 0.000565 -0.000002 -0.000044 -0.009421 16 H -0.007679 0.001523 -0.000150 -0.000044 0.000066 -0.023463 7 8 9 10 11 12 1 C -0.028106 -0.033073 -0.055237 -0.000547 -0.040090 0.002177 2 H -0.007270 0.005617 -0.000547 0.000027 -0.001121 -0.000048 3 C 0.005481 -0.008042 -0.040090 -0.001121 0.148982 -0.009421 4 H -0.000204 -0.000122 0.002177 -0.000048 -0.009421 -0.000788 5 H -0.000122 0.004802 -0.007679 0.001523 -0.023463 -0.002095 6 C 0.359542 0.375414 -0.040090 -0.001121 -0.021664 0.000565 7 H 0.577453 -0.041734 0.002177 -0.000048 0.000565 -0.000002 8 H -0.041734 0.575646 -0.007679 0.001523 -0.000150 -0.000044 9 C 0.002177 -0.007679 4.831985 0.377864 0.552734 -0.028106 10 H -0.000048 0.001523 0.377864 0.616898 -0.053262 -0.007270 11 C 0.000565 -0.000150 0.552734 -0.053262 5.092117 0.359541 12 H -0.000002 -0.000044 -0.028106 -0.007270 0.359541 0.577453 13 H -0.000044 0.000066 -0.033073 0.005617 0.375413 -0.041734 14 C -0.009421 -0.023463 0.552738 -0.053262 -0.047646 0.005481 15 H -0.000788 -0.002095 -0.028106 -0.007270 0.005481 -0.000204 16 H -0.002095 0.002416 -0.033073 0.005617 -0.008042 -0.000122 13 14 15 16 1 C -0.007679 -0.040090 0.002177 -0.007679 2 H 0.001523 -0.001121 -0.000048 0.001523 3 C -0.023463 -0.021664 0.000565 -0.000150 4 H -0.002095 0.000565 -0.000002 -0.000044 5 H 0.002416 -0.000150 -0.000044 0.000066 6 C -0.000150 0.148978 -0.009421 -0.023463 7 H -0.000044 -0.009421 -0.000788 -0.002095 8 H 0.000066 -0.023463 -0.002095 0.002416 9 C -0.033073 0.552738 -0.028106 -0.033073 10 H 0.005617 -0.053262 -0.007270 0.005617 11 C 0.375413 -0.047646 0.005481 -0.008042 12 H -0.041734 0.005481 -0.000204 -0.000122 13 H 0.575646 -0.008042 -0.000122 0.004802 14 C -0.008042 5.092116 0.359542 0.375414 15 H -0.000122 0.359542 0.577453 -0.041734 16 H 0.004802 0.375414 -0.041734 0.575646 Mulliken charges: 1 1 C -0.045995 2 H 0.114881 3 C -0.329976 4 H 0.144615 5 H 0.150918 6 C -0.329976 7 H 0.144615 8 H 0.150918 9 C -0.045995 10 H 0.114881 11 C -0.329976 12 H 0.144615 13 H 0.150918 14 C -0.329976 15 H 0.144615 16 H 0.150918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068886 3 C -0.034443 6 C -0.034443 9 C 0.068886 11 C -0.034443 14 C -0.034443 APT charges: 1 1 C -0.199974 2 H 0.009314 3 C 0.126480 4 H -0.001814 5 H -0.029336 6 C 0.126480 7 H -0.001813 8 H -0.029336 9 C -0.199974 10 H 0.009314 11 C 0.126480 12 H -0.001814 13 H -0.029336 14 C 0.126480 15 H -0.001813 16 H -0.029336 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190660 3 C 0.095330 6 C 0.095331 9 C -0.190660 11 C 0.095330 14 C 0.095330 Electronic spatial extent (au): = 571.0225 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3970 YY= -35.5146 ZZ= -36.3868 XY= 0.0000 XZ= 1.6724 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2975 YY= 2.5849 ZZ= 1.7127 XY= 0.0000 XZ= 1.6724 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9785 YYYY= -319.8213 ZZZZ= -91.2772 XXXY= 0.0000 XXXZ= 10.2197 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4168 ZZZY= 0.0000 XXYY= -111.4139 XXZZ= -73.1053 YYZZ= -70.6223 XXYZ= 0.0000 YYXZ= 3.3111 ZZXY= 0.0000 N-N= 2.306357702119D+02 E-N=-1.003406288245D+03 KE= 2.321954841703D+02 Exact polarizability: 72.899 0.000 75.881 6.025 0.000 53.220 Approx polarizability: 136.797 0.000 119.501 14.539 0.000 78.957 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 --- -569.3082 -0.0007 -0.0006 0.0007 4.0848 11.3107 Low frequencies --- 13.3919 195.9164 262.5979 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.6111723 1.9337980 0.4009452 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 -- -569.3082 195.9164 262.5972 Red. masses -- 10.4822 2.1498 7.9843 Frc consts -- 2.0017 0.0486 0.3244 IR Inten -- 0.0849 0.8712 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 2 1 0.00 -0.03 0.00 0.00 0.21 0.00 0.15 0.00 0.00 3 6 0.45 0.04 -0.08 0.04 -0.03 0.15 0.38 0.00 -0.08 4 1 0.14 -0.03 0.01 0.01 0.05 0.33 0.24 -0.02 -0.04 5 1 -0.11 0.03 0.01 0.17 -0.20 0.15 0.14 0.04 -0.04 6 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 0.38 0.00 -0.08 7 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 0.24 0.02 -0.04 8 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 0.14 -0.04 -0.04 9 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 10 1 0.00 -0.03 0.00 0.00 0.21 0.00 -0.15 0.00 0.00 11 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 -0.38 0.00 0.08 12 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 -0.24 -0.02 0.04 13 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 -0.14 0.04 0.04 14 6 0.45 0.04 -0.08 0.04 -0.03 0.15 -0.38 0.00 0.08 15 1 0.14 -0.03 0.01 0.01 0.05 0.33 -0.24 0.02 0.04 16 1 -0.11 0.03 0.01 0.17 -0.20 0.15 -0.14 -0.04 0.04 4 5 6 A A A Frequencies -- 372.7992 387.6370 439.2868 Red. masses -- 1.9660 4.3098 1.7849 Frc consts -- 0.1610 0.3816 0.2029 IR Inten -- 3.4682 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 2 1 -0.34 0.00 0.25 0.00 0.11 0.00 -0.15 0.00 0.16 3 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 4 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 5 1 0.16 0.27 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 6 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 7 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 8 1 0.16 -0.27 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 9 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 10 1 -0.34 0.00 0.25 0.00 -0.11 0.00 0.15 0.00 -0.16 11 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 12 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 13 1 0.16 -0.27 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 14 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 15 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 16 1 0.16 0.27 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 488.7399 516.0807 781.1037 Red. masses -- 1.5417 2.7716 1.3907 Frc consts -- 0.2170 0.4349 0.4999 IR Inten -- 1.4018 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.03 0.24 0.00 0.02 -0.11 0.00 0.05 2 1 0.39 0.00 -0.09 0.58 0.00 -0.12 0.46 0.00 -0.17 3 6 -0.05 0.06 0.01 -0.03 0.06 0.08 0.00 -0.03 0.02 4 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 0.27 -0.02 -0.16 5 1 -0.20 0.25 0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 6 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 0.03 0.02 7 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 0.27 0.02 -0.16 8 1 -0.20 -0.25 0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 9 6 0.10 0.00 0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 10 1 0.39 0.00 -0.09 -0.58 0.00 0.12 -0.46 0.00 0.17 11 6 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 12 1 0.00 0.03 -0.23 0.05 -0.01 0.04 -0.27 -0.02 0.16 13 1 -0.20 -0.25 0.01 0.07 0.14 -0.08 0.12 0.08 -0.03 14 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 15 1 0.00 -0.03 -0.23 0.05 0.01 0.04 -0.27 0.02 0.16 16 1 -0.20 0.25 0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 10 11 12 A A A Frequencies -- 791.2762 829.0563 884.0811 Red. masses -- 1.7369 1.1711 1.1203 Frc consts -- 0.6407 0.4743 0.5159 IR Inten -- 168.5149 0.0000 30.1649 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 2 1 -0.40 0.00 0.19 0.00 0.07 0.00 0.00 -0.17 0.00 3 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 0.04 -0.02 4 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 -0.40 0.01 0.22 5 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 -0.10 -0.12 0.01 6 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 0.04 0.02 7 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 0.40 0.01 -0.22 8 1 0.11 0.04 -0.02 0.27 0.21 -0.07 0.10 -0.12 -0.01 9 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 -0.04 0.00 10 1 -0.40 0.00 0.19 0.00 -0.07 0.00 0.00 -0.17 0.00 11 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 0.04 0.02 12 1 -0.33 0.03 0.11 0.19 0.12 -0.27 0.40 0.01 -0.22 13 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 0.10 -0.12 -0.01 14 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 0.04 -0.02 15 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 -0.40 0.01 0.22 16 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 -0.10 -0.12 0.01 13 14 15 A A A Frequencies -- 940.8923 988.9440 989.8051 Red. masses -- 1.2564 1.6923 1.1751 Frc consts -- 0.6553 0.9752 0.6783 IR Inten -- 1.0595 0.0000 18.9917 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 2 1 0.00 0.19 0.00 0.32 0.00 -0.16 0.43 0.00 -0.14 3 6 0.01 0.00 0.07 0.02 0.10 -0.03 -0.01 0.04 -0.03 4 1 -0.19 -0.19 -0.16 -0.25 0.15 0.27 -0.19 0.07 0.18 5 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 6 6 -0.01 0.00 -0.07 0.02 -0.10 -0.03 -0.01 -0.04 -0.03 7 1 0.19 -0.19 0.16 -0.25 -0.15 0.27 -0.19 -0.07 0.18 8 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 9 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 10 1 0.00 0.19 0.00 -0.32 0.00 0.16 0.43 0.00 -0.14 11 6 -0.01 0.00 -0.07 -0.02 0.10 0.03 -0.01 -0.04 -0.03 12 1 0.19 -0.19 0.16 0.25 0.15 -0.27 -0.19 -0.07 0.18 13 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 14 6 0.01 0.00 0.07 -0.02 -0.10 0.03 -0.01 0.04 -0.03 15 1 -0.19 -0.19 -0.16 0.25 -0.15 -0.27 -0.19 0.07 0.18 16 1 -0.20 0.29 0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 16 17 18 A A A Frequencies -- 1001.5294 1036.5935 1053.6410 Red. masses -- 1.0381 1.6606 1.2768 Frc consts -- 0.6135 1.0513 0.8351 IR Inten -- 0.0000 0.2615 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 2 1 0.00 0.28 0.00 0.16 0.00 0.00 0.10 0.00 0.00 3 6 0.01 -0.01 0.02 0.03 -0.11 -0.01 0.02 -0.07 -0.01 4 1 -0.26 -0.16 -0.08 -0.33 -0.30 -0.12 -0.38 -0.24 -0.05 5 1 0.24 0.23 -0.03 -0.07 0.04 -0.02 -0.19 0.01 0.02 6 6 -0.01 -0.01 -0.02 0.03 0.11 -0.01 0.02 0.07 -0.01 7 1 0.26 -0.16 0.08 -0.33 0.30 -0.12 -0.38 0.24 -0.05 8 1 -0.24 0.23 0.03 -0.07 -0.04 -0.02 -0.19 -0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 10 1 0.00 -0.28 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 11 6 0.01 0.01 0.02 0.03 0.11 -0.01 -0.02 -0.07 0.01 12 1 -0.26 0.16 -0.08 -0.33 0.30 -0.12 0.38 -0.24 0.05 13 1 0.24 -0.23 -0.03 -0.07 -0.04 -0.02 0.19 0.01 -0.02 14 6 -0.01 0.01 -0.02 0.03 -0.11 -0.01 -0.02 0.07 0.01 15 1 0.26 0.16 0.08 -0.33 -0.30 -0.12 0.38 0.24 0.05 16 1 -0.24 -0.23 0.03 -0.07 0.04 -0.02 0.19 -0.01 -0.02 19 20 21 A A A Frequencies -- 1055.9601 1127.5005 1127.8193 Red. masses -- 1.0476 1.2301 1.2075 Frc consts -- 0.6882 0.9213 0.9050 IR Inten -- 1.5428 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.04 2 1 0.00 0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 0.06 3 6 0.01 -0.01 -0.02 0.06 0.02 -0.02 0.03 0.03 0.05 4 1 -0.20 -0.09 -0.02 -0.34 -0.08 0.08 0.08 0.04 0.01 5 1 0.40 0.12 -0.09 -0.33 -0.06 0.04 -0.43 0.02 0.12 6 6 -0.01 -0.01 0.02 -0.06 0.02 0.02 0.03 -0.03 0.05 7 1 0.20 -0.09 0.02 0.34 -0.08 -0.08 0.08 -0.04 0.01 8 1 -0.40 0.12 0.09 0.33 -0.06 -0.04 -0.43 -0.02 0.12 9 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.04 10 1 0.00 0.16 0.00 0.00 0.03 0.00 0.26 0.00 -0.06 11 6 -0.01 -0.01 0.02 0.06 -0.02 -0.02 -0.03 0.03 -0.05 12 1 0.20 -0.09 0.02 -0.34 0.08 0.08 -0.08 0.04 -0.01 13 1 -0.40 0.12 0.09 -0.33 0.06 0.04 0.43 0.02 -0.12 14 6 0.01 -0.01 -0.02 -0.06 -0.02 0.02 -0.03 -0.03 -0.05 15 1 -0.20 -0.09 -0.02 0.34 0.08 -0.08 -0.08 -0.04 -0.01 16 1 0.40 0.12 -0.09 0.33 0.06 -0.04 0.43 -0.02 -0.12 22 23 24 A A A Frequencies -- 1160.0801 1259.5348 1271.6748 Red. masses -- 1.3772 1.4138 1.8659 Frc consts -- 1.0920 1.3215 1.7778 IR Inten -- 0.5210 1.4957 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 0.14 2 1 0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 0.16 3 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 4 1 0.18 -0.06 -0.15 -0.09 -0.07 -0.03 0.13 0.08 0.03 5 1 0.41 0.11 -0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 6 6 -0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 7 1 0.18 0.06 -0.15 0.09 -0.07 0.03 0.13 -0.08 0.03 8 1 0.41 -0.11 -0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 9 6 0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 10 1 0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 11 6 -0.06 0.06 0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 12 1 0.18 0.06 -0.15 0.09 -0.07 0.03 -0.13 0.08 -0.03 13 1 0.41 -0.11 -0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 14 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 15 1 0.18 -0.06 -0.15 -0.09 -0.07 -0.03 -0.13 -0.08 -0.03 16 1 0.41 0.11 -0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1296.7324 1301.5684 1439.4464 Red. masses -- 1.2903 2.0195 1.4151 Frc consts -- 1.2783 2.0158 1.7276 IR Inten -- 0.0000 1.6795 0.5765 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.61 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 3 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 4 1 -0.05 0.02 0.05 0.22 0.07 -0.04 -0.10 -0.20 -0.24 5 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 6 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 7 1 0.05 0.02 -0.05 0.22 -0.07 -0.04 0.10 -0.20 0.24 8 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 9 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.61 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 11 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 12 1 -0.05 -0.02 0.05 0.22 -0.07 -0.04 0.10 -0.20 0.24 13 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 14 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 15 1 0.05 -0.02 -0.05 0.22 0.07 -0.04 -0.10 -0.20 -0.24 16 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.9669 1549.9161 1550.8906 Red. masses -- 1.2319 1.2584 1.2355 Frc consts -- 1.5748 1.7812 1.7509 IR Inten -- 0.0000 7.3422 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 2 1 0.00 0.26 0.00 -0.01 0.00 -0.04 0.02 0.00 0.03 3 6 0.01 0.00 -0.02 0.01 0.06 0.03 -0.01 -0.06 -0.03 4 1 0.06 0.19 0.30 -0.07 -0.15 -0.32 0.05 0.15 0.33 5 1 -0.10 0.26 -0.01 0.09 -0.32 0.05 -0.09 0.32 -0.05 6 6 -0.01 0.00 0.02 0.01 -0.06 0.03 -0.01 0.06 -0.03 7 1 -0.06 0.19 -0.30 -0.07 0.15 -0.32 0.05 -0.15 0.33 8 1 0.10 0.26 0.01 0.09 0.32 0.05 -0.09 -0.32 -0.05 9 6 0.00 0.09 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.02 10 1 0.00 -0.26 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.03 11 6 0.01 0.00 -0.02 0.01 -0.06 0.03 0.01 -0.06 0.03 12 1 0.06 -0.19 0.30 -0.07 0.15 -0.32 -0.05 0.15 -0.33 13 1 -0.10 -0.26 -0.01 0.09 0.32 0.05 0.09 0.32 0.05 14 6 -0.01 0.00 0.02 0.01 0.06 0.03 0.01 0.06 0.03 15 1 -0.06 -0.19 -0.30 -0.07 -0.15 -0.32 -0.05 -0.15 -0.33 16 1 0.10 -0.26 0.01 0.09 -0.32 0.05 0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1556.6217 1609.3654 3127.1811 Red. masses -- 1.6035 2.9033 1.0584 Frc consts -- 2.2892 4.4305 6.0984 IR Inten -- 0.0016 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.21 0.00 0.00 0.32 0.00 0.00 0.00 0.00 3 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 -0.03 -0.02 4 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 -0.11 0.30 -0.16 5 1 -0.11 0.34 -0.04 0.04 -0.31 0.07 0.05 0.02 0.34 6 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 -0.03 0.02 7 1 0.01 0.07 -0.29 0.03 -0.01 0.22 0.11 0.30 0.16 8 1 0.11 0.34 0.04 -0.04 -0.31 -0.07 -0.05 0.02 -0.34 9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.21 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 11 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 0.03 -0.02 12 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 -0.11 -0.30 -0.16 13 1 0.11 0.34 0.04 0.04 0.31 0.07 0.05 -0.02 0.34 14 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 0.03 0.02 15 1 -0.01 0.07 0.29 0.03 0.01 0.22 0.11 -0.30 0.16 16 1 -0.11 0.34 -0.04 -0.04 0.31 -0.07 -0.05 -0.02 -0.34 34 35 36 A A A Frequencies -- 3128.1282 3131.4030 3131.8508 Red. masses -- 1.0587 1.0574 1.0605 Frc consts -- 6.1037 6.1087 6.1284 IR Inten -- 25.3258 53.0069 0.0010 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 2 1 -0.08 0.00 -0.21 0.00 0.00 0.00 0.11 0.00 0.29 3 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 4 1 0.12 -0.31 0.16 0.11 -0.29 0.15 -0.11 0.29 -0.15 5 1 -0.04 -0.01 -0.29 -0.05 -0.02 -0.35 0.04 0.01 0.28 6 6 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 7 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 -0.11 -0.29 -0.15 8 1 -0.05 0.01 -0.29 0.05 -0.02 0.35 0.05 -0.01 0.28 9 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 10 1 -0.08 0.00 -0.21 0.00 0.00 0.00 -0.11 0.00 -0.29 11 6 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 12 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 0.11 0.29 0.15 13 1 -0.04 0.01 -0.29 0.05 -0.02 0.35 -0.04 0.01 -0.28 14 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 0.03 0.01 15 1 0.12 -0.31 0.16 0.11 -0.29 0.15 0.11 -0.29 0.15 16 1 -0.05 -0.01 -0.29 -0.05 -0.02 -0.35 -0.05 -0.01 -0.28 37 38 39 A A A Frequencies -- 3142.6724 3143.9467 3195.4530 Red. masses -- 1.0884 1.0858 1.1148 Frc consts -- 6.3335 6.3233 6.7067 IR Inten -- 21.8158 0.0000 11.1947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 4 1 0.01 -0.04 0.02 0.03 -0.08 0.04 -0.12 0.30 -0.14 5 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.23 -0.05 -0.03 -0.34 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 0.01 0.04 0.02 0.03 0.08 0.04 0.12 0.30 0.14 8 1 -0.03 0.01 -0.19 -0.03 0.02 -0.23 0.05 -0.03 0.34 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 11 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 0.01 0.04 0.02 -0.03 -0.08 -0.04 0.12 0.30 0.14 13 1 -0.03 0.01 -0.19 0.03 -0.02 0.23 0.05 -0.03 0.34 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 0.01 -0.04 0.02 -0.03 0.08 -0.04 -0.12 0.30 -0.14 16 1 -0.03 -0.01 -0.19 0.03 0.02 0.23 -0.05 -0.03 -0.34 40 41 42 A A A Frequencies -- 3198.7530 3199.6213 3201.8111 Red. masses -- 1.1143 1.1139 1.1120 Frc consts -- 6.7177 6.7186 6.7165 IR Inten -- 0.0000 0.0001 62.0976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 4 1 0.11 -0.30 0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 5 1 0.05 0.03 0.34 0.05 0.03 0.36 -0.05 -0.03 -0.35 6 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 7 1 0.11 0.30 0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.13 8 1 0.05 -0.03 0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 12 1 -0.11 -0.30 -0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 13 1 -0.05 0.03 -0.34 0.05 -0.03 0.36 -0.05 0.03 -0.35 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.11 0.30 -0.14 -0.11 0.29 -0.14 -0.11 0.28 -0.13 16 1 -0.05 -0.03 -0.34 -0.05 -0.03 -0.35 -0.05 -0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.68778 443.26789 733.79769 X 0.99990 0.00000 0.01411 Y 0.00000 1.00000 0.00000 Z -0.01411 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21670 0.19540 0.11804 Rotational constants (GHZ): 4.51538 4.07145 2.45945 1 imaginary frequencies ignored. Zero-point vibrational energy 372881.3 (Joules/Mol) 89.12076 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 281.88 377.82 536.37 557.72 632.03 (Kelvin) 703.19 742.52 1123.83 1138.47 1192.83 1271.99 1353.73 1422.87 1424.11 1440.98 1491.43 1515.95 1519.29 1622.22 1622.68 1669.09 1812.19 1829.65 1865.71 1872.66 2071.04 2119.27 2229.98 2231.38 2239.63 2315.51 4499.31 4500.67 4505.38 4506.03 4521.60 4523.43 4597.54 4602.29 4603.54 4606.69 Zero-point correction= 0.142023 (Hartree/Particle) Thermal correction to Energy= 0.147951 Thermal correction to Enthalpy= 0.148896 Thermal correction to Gibbs Free Energy= 0.113130 Sum of electronic and zero-point Energies= -234.414908 Sum of electronic and thermal Energies= -234.408980 Sum of electronic and thermal Enthalpies= -234.408035 Sum of electronic and thermal Free Energies= -234.443801 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.841 23.290 75.275 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.366 Vibrational 91.063 17.329 9.779 Vibration 1 0.636 1.846 2.171 Vibration 2 0.670 1.741 1.644 Vibration 3 0.744 1.528 1.068 Vibration 4 0.756 1.497 1.009 Vibration 5 0.799 1.385 0.829 Vibration 6 0.845 1.275 0.687 Vibration 7 0.871 1.214 0.619 Q Log10(Q) Ln(Q) Total Bot 0.920074D-52 -52.036177 -119.817726 Total V=0 0.194856D+14 13.289715 30.600699 Vib (Bot) 0.243892D-64 -64.612803 -148.776477 Vib (Bot) 1 0.101933D+01 0.008315 0.019147 Vib (Bot) 2 0.738708D+00 -0.131527 -0.302853 Vib (Bot) 3 0.487422D+00 -0.312095 -0.718626 Vib (Bot) 4 0.463924D+00 -0.333553 -0.768034 Vib (Bot) 5 0.393750D+00 -0.404779 -0.932039 Vib (Bot) 6 0.339625D+00 -0.469000 -1.079914 Vib (Bot) 7 0.313891D+00 -0.503221 -1.158709 Vib (V=0) 0.516522D+01 0.713089 1.641949 Vib (V=0) 1 0.163536D+01 0.213613 0.491861 Vib (V=0) 2 0.139201D+01 0.143644 0.330752 Vib (V=0) 3 0.119827D+01 0.078554 0.180878 Vib (V=0) 4 0.118207D+01 0.072645 0.167271 Vib (V=0) 5 0.113643D+01 0.055541 0.127889 Vib (V=0) 6 0.110444D+01 0.043141 0.099336 Vib (V=0) 7 0.109036D+01 0.037571 0.086510 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129071D+06 5.110828 11.768117 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014971 0.000002338 0.000041742 2 1 0.000002651 0.000000016 -0.000011251 3 6 0.000003566 0.000032074 -0.000021464 4 1 0.000002408 -0.000007229 -0.000000038 5 1 -0.000002762 -0.000001577 0.000007212 6 6 0.000002688 -0.000033914 -0.000022874 7 1 0.000002539 0.000006999 0.000000113 8 1 -0.000002467 0.000001292 0.000006815 9 6 0.000014922 0.000002337 -0.000041720 10 1 -0.000002662 0.000000016 0.000011266 11 6 -0.000003527 0.000032024 0.000021433 12 1 -0.000002407 -0.000007223 0.000000052 13 1 0.000002753 -0.000001579 -0.000007213 14 6 -0.000002649 -0.000033864 0.000022846 15 1 -0.000002538 0.000006995 -0.000000100 16 1 0.000002458 0.000001294 -0.000006818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041742 RMS 0.000015155 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029849 RMS 0.000006806 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 --- -0.04060 0.00463 0.00738 0.00934 0.01137 Eigenvalues --- 0.01541 0.02392 0.02546 0.03878 0.04041 Eigenvalues --- 0.04292 0.04575 0.05224 0.05369 0.05469 Eigenvalues --- 0.05721 0.05798 0.05827 0.06036 0.07169 Eigenvalues --- 0.07335 0.07571 0.08818 0.10552 0.11477 Eigenvalues --- 0.13857 0.15114 0.15280 0.34219 0.34784 Eigenvalues --- 0.34927 0.35038 0.35121 0.35210 0.35257 Eigenvalues --- 0.35511 0.35565 0.35667 0.35865 0.41649 Eigenvalues --- 0.45011 0.47020 Eigenvectors required to have negative eigenvalues: R6 R9 R11 R2 R12 1 0.56570 -0.56569 -0.11366 -0.11366 0.11366 R3 D4 D35 D10 D41 1 0.11366 0.10804 0.10804 0.10804 0.10804 Angle between quadratic step and forces= 62.99 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R2 2.65997 0.00003 0.00000 0.00005 0.00005 2.66002 R3 2.65996 0.00003 0.00000 0.00006 0.00006 2.66002 R4 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R5 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 R6 3.71656 0.00000 0.00000 0.00012 0.00012 3.71668 R7 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R8 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 R9 3.71657 0.00000 0.00000 0.00012 0.00012 3.71668 R10 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R11 2.65997 0.00003 0.00000 0.00005 0.00005 2.66002 R12 2.65996 0.00003 0.00000 0.00006 0.00006 2.66002 R13 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R14 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 R15 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R16 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 A1 2.05319 0.00000 0.00000 0.00003 0.00003 2.05322 A2 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 A3 2.09311 0.00000 0.00000 0.00000 0.00000 2.09310 A4 2.06378 0.00000 0.00000 -0.00002 -0.00002 2.06376 A5 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 A6 1.80935 0.00000 0.00000 -0.00003 -0.00003 1.80931 A7 1.96300 0.00000 0.00000 0.00004 0.00004 1.96304 A8 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78712 A9 1.70620 0.00000 0.00000 0.00000 0.00000 1.70620 A10 2.06378 0.00000 0.00000 -0.00002 -0.00002 2.06376 A11 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 A12 1.80935 0.00000 0.00000 -0.00004 -0.00004 1.80931 A13 1.96300 0.00000 0.00000 0.00004 0.00004 1.96304 A14 1.78714 0.00000 0.00000 -0.00001 -0.00001 1.78712 A15 1.70619 0.00000 0.00000 0.00001 0.00001 1.70620 A16 2.05319 0.00000 0.00000 0.00003 0.00003 2.05322 A17 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 A18 2.09311 0.00000 0.00000 0.00000 0.00000 2.09310 A19 1.80935 0.00000 0.00000 -0.00003 -0.00003 1.80931 A20 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78712 A21 1.70620 0.00000 0.00000 0.00000 0.00000 1.70620 A22 2.06378 0.00000 0.00000 -0.00002 -0.00002 2.06376 A23 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 A24 1.96300 0.00000 0.00000 0.00004 0.00004 1.96304 A25 1.80935 0.00000 0.00000 -0.00004 -0.00004 1.80931 A26 1.78714 0.00000 0.00000 -0.00001 -0.00001 1.78712 A27 1.70619 0.00000 0.00000 0.00001 0.00001 1.70620 A28 2.06378 0.00000 0.00000 -0.00002 -0.00002 2.06376 A29 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 A30 1.96300 0.00000 0.00000 0.00004 0.00004 1.96304 D1 -0.39510 0.00000 0.00000 0.00009 0.00009 -0.39501 D2 -2.85492 0.00000 0.00000 0.00003 0.00003 -2.85489 D3 1.56702 0.00000 0.00000 0.00005 0.00005 1.56706 D4 -3.09884 0.00000 0.00000 -0.00003 -0.00003 -3.09887 D5 0.72453 0.00000 0.00000 -0.00009 -0.00009 0.72444 D6 -1.13672 0.00000 0.00000 -0.00007 -0.00007 -1.13679 D7 0.39510 0.00000 0.00000 -0.00009 -0.00009 0.39501 D8 2.85492 0.00000 0.00000 -0.00003 -0.00003 2.85489 D9 -1.56702 0.00000 0.00000 -0.00005 -0.00005 -1.56706 D10 3.09884 0.00000 0.00000 0.00003 0.00003 3.09887 D11 -0.72453 0.00000 0.00000 0.00009 0.00009 -0.72444 D12 1.13672 0.00000 0.00000 0.00007 0.00007 1.13679 D13 0.94280 0.00000 0.00000 0.00004 0.00004 0.94284 D14 3.09850 0.00000 0.00000 0.00000 0.00000 3.09850 D15 -1.17503 0.00000 0.00000 0.00004 0.00004 -1.17499 D16 3.09850 0.00000 0.00000 0.00000 0.00000 3.09850 D17 -1.02899 0.00000 0.00000 -0.00003 -0.00003 -1.02903 D18 0.98066 0.00000 0.00000 0.00001 0.00001 0.98067 D19 -1.17503 0.00000 0.00000 0.00004 0.00004 -1.17499 D20 0.98066 0.00000 0.00000 0.00001 0.00001 0.98067 D21 2.99031 0.00000 0.00000 0.00005 0.00005 2.99036 D22 -0.94280 0.00000 0.00000 -0.00004 -0.00004 -0.94284 D23 -3.09850 0.00000 0.00000 0.00000 0.00000 -3.09850 D24 1.17503 0.00000 0.00000 -0.00004 -0.00004 1.17499 D25 -3.09850 0.00000 0.00000 0.00000 0.00000 -3.09850 D26 1.02899 0.00000 0.00000 0.00004 0.00004 1.02903 D27 -0.98066 0.00000 0.00000 0.00000 0.00000 -0.98067 D28 1.17503 0.00000 0.00000 -0.00004 -0.00004 1.17499 D29 -0.98066 0.00000 0.00000 0.00000 0.00000 -0.98067 D30 -2.99032 0.00000 0.00000 -0.00005 -0.00005 -2.99036 D31 1.56702 0.00000 0.00000 0.00005 0.00005 1.56706 D32 -0.39510 0.00000 0.00000 0.00009 0.00009 -0.39501 D33 -2.85492 0.00000 0.00000 0.00003 0.00003 -2.85489 D34 -1.13672 0.00000 0.00000 -0.00007 -0.00007 -1.13679 D35 -3.09884 0.00000 0.00000 -0.00003 -0.00003 -3.09887 D36 0.72453 0.00000 0.00000 -0.00009 -0.00009 0.72444 D37 -1.56702 0.00000 0.00000 -0.00005 -0.00005 -1.56706 D38 0.39510 0.00000 0.00000 -0.00009 -0.00009 0.39501 D39 2.85492 0.00000 0.00000 -0.00003 -0.00003 2.85489 D40 1.13672 0.00000 0.00000 0.00007 0.00007 1.13679 D41 3.09884 0.00000 0.00000 0.00003 0.00003 3.09887 D42 -0.72453 0.00000 0.00000 0.00009 0.00009 -0.72444 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000070 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-6.211344D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4076 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4076 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,11) 1.9667 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9667 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4076 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4076 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6394 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6395 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9261 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2457 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9637 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.6678 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4716 -DE/DX = 0.0 ! ! A8 A(4,3,11) 102.3953 -DE/DX = 0.0 ! ! A9 A(5,3,11) 97.7578 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.2458 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.9636 -DE/DX = 0.0 ! ! A12 A(1,6,14) 103.6679 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4716 -DE/DX = 0.0 ! ! A14 A(7,6,14) 102.3953 -DE/DX = 0.0 ! ! A15 A(8,6,14) 97.7576 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6394 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6395 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9261 -DE/DX = 0.0 ! ! A19 A(3,11,9) 103.6678 -DE/DX = 0.0 ! ! A20 A(3,11,12) 102.3953 -DE/DX = 0.0 ! ! A21 A(3,11,13) 97.7578 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2457 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9637 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4716 -DE/DX = 0.0 ! ! A25 A(6,14,9) 103.6679 -DE/DX = 0.0 ! ! A26 A(6,14,15) 102.3953 -DE/DX = 0.0 ! ! A27 A(6,14,16) 97.7576 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.2458 -DE/DX = 0.0 ! ! A29 A(9,14,16) 117.9636 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4716 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -22.6377 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.5748 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 89.7835 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.5505 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 41.5124 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -65.1293 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 22.6377 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 163.5749 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -89.7836 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.5505 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -41.5123 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) 65.1292 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) 54.0187 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) 177.5309 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) -67.3245 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) 177.531 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) -58.9568 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) 56.1877 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) -67.3245 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) 56.1877 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) 171.3322 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -54.0187 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -177.531 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 67.3244 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -177.531 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 58.9567 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -56.1879 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 67.3244 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -56.1879 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -171.3324 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) 89.7835 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -22.6377 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -163.5748 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) -65.1293 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.5505 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 41.5124 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) -89.7836 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 22.6377 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 163.5749 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) 65.1292 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.5504 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 3 minutes 0.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 13:07:23 2015.