Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6268. 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 29-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition S tates and Reactivity\boat_reopt.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=(calcfc,ts) freq b3lyp/6-31g(d) scrf=check geom=connectivity ------------------------------------------------------------------ 1/5=1,10=4,14=-1,18=20,26=3,38=1,40=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=1,70=2,71=2,74=-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=4,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=1,74=-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=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- boat_reopt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06998 -1.20632 -0.17848 C -1.38985 -0.00005 0.41387 C -1.06986 1.2064 -0.17823 C 1.0699 1.20635 -0.17845 C 1.38976 0.00001 0.41393 C 1.07 -1.20639 -0.17822 H -1.27632 -2.12389 0.34002 H -1.56737 -0.00019 1.47549 H 1.56706 0.0001 1.47559 H 1.09611 -1.28105 -1.24955 H 1.27633 -2.12383 0.3405 H -1.09591 -1.28077 -1.24983 H -1.27616 2.12381 0.34056 H -1.0961 1.28116 -1.24955 H 1.09608 1.28075 -1.2498 H 1.27639 2.12389 0.34004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1398 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3871 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6406 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8533 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0727 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3899 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6864 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6798 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.452 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.454 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3942 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6357 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.852 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0791 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3936 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6839 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3859 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4021 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0814 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8472 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6379 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6853 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6817 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.452 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4516 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3854 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3857 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.082 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8527 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.639 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6869 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7506 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.857 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0084 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4009 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4329 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9596 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0134 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1415 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3619 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3872 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4847 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0119 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1169 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0112 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5078 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7395 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0079 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4521 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8677 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4007 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9408 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0155 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1118 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3895 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3584 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5143 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0156 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1466 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0193 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4793 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7606 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8447 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4345 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9602 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0271 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4218 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7457 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4315 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0131 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8597 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9631 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4077 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 -1.069978 -1.206324 -0.178479 2 6 0 -1.389847 -0.000051 0.413867 3 6 0 -1.069863 1.206399 -0.178227 4 6 0 1.069904 1.206355 -0.178448 5 6 0 1.389764 0.000011 0.413926 6 6 0 1.070001 -1.206390 -0.178221 7 1 0 -1.276323 -2.123886 0.340017 8 1 0 -1.567367 -0.000188 1.475494 9 1 0 1.567056 0.000101 1.475594 10 1 0 1.096107 -1.281047 -1.249549 11 1 0 1.276334 -2.123829 0.340499 12 1 0 -1.095908 -1.280769 -1.249826 13 1 0 -1.276162 2.123809 0.340559 14 1 0 -1.096098 1.281161 -1.249547 15 1 0 1.096081 1.280755 -1.249796 16 1 0 1.276392 2.123889 0.340042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381407 0.000000 3 C 2.412722 1.381480 0.000000 4 C 3.224920 2.802968 2.139768 0.000000 5 C 2.802947 2.779611 2.802817 1.381478 0.000000 6 C 2.139979 2.802976 3.224992 2.412745 1.381409 7 H 1.073936 2.128149 3.376685 4.106592 3.409461 8 H 2.106605 1.076366 2.106693 3.338633 3.141902 9 H 3.338467 3.141741 3.338207 2.106671 1.076369 10 H 2.417581 3.253901 3.467931 2.708342 2.120023 11 H 2.572223 3.409448 4.106597 3.376691 2.128134 12 H 1.074243 2.120027 2.708322 3.467619 3.253772 13 H 3.376639 2.128163 1.073937 2.571987 3.409261 14 H 2.708404 2.120081 1.074246 2.417522 3.253920 15 H 3.467721 3.253933 2.417665 1.074248 2.120030 16 H 4.106656 3.409604 2.572023 1.073935 2.128184 6 7 8 9 10 6 C 0.000000 7 H 2.572083 0.000000 8 H 3.338474 2.425718 0.000000 9 H 2.106606 3.726347 3.134423 0.000000 10 H 1.074243 2.977503 4.020019 3.047874 0.000000 11 H 1.073935 2.552658 3.726218 2.425703 1.808595 12 H 2.417650 1.808590 3.047873 4.019940 2.192015 13 H 4.106561 4.247695 2.425744 3.725899 4.444002 14 H 3.468088 3.762120 3.047917 4.019937 3.372043 15 H 2.708292 4.443803 4.020196 3.047892 2.561802 16 H 3.376678 4.955799 3.726649 2.425787 3.762033 11 12 13 14 15 11 H 0.000000 12 H 2.977821 0.000000 13 H 4.955569 3.762043 0.000000 14 H 4.444169 2.561930 1.808568 0.000000 15 H 3.762010 3.371382 2.977836 2.192179 0.000000 16 H 4.247718 4.443780 2.552554 2.977530 1.808583 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 1.069978 -1.206323 0.178479 2 6 0 1.389847 -0.000051 -0.413867 3 6 0 1.069863 1.206399 0.178227 4 6 0 -1.069904 1.206355 0.178448 5 6 0 -1.389764 0.000011 -0.413926 6 6 0 -1.070001 -1.206390 0.178221 7 1 0 1.276323 -2.123886 -0.340017 8 1 0 1.567367 -0.000188 -1.475494 9 1 0 -1.567056 0.000101 -1.475594 10 1 0 -1.096107 -1.281047 1.249549 11 1 0 -1.276334 -2.123829 -0.340499 12 1 0 1.095908 -1.280769 1.249826 13 1 0 1.276162 2.123809 -0.340559 14 1 0 1.096098 1.281161 1.249547 15 1 0 -1.096081 1.280755 1.249796 16 1 0 -1.276392 2.123889 -0.340042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350838 3.7588611 2.3802631 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 228.8345658336 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= 2.71D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540470868 A.U. after 12 cycles NFock= 12 Conv=0.72D-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=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.50D-02 1.39D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-02 3.83D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-04 1.70D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-07 7.94D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-10 1.89D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.90D-14 4.32D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 247 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 -- -10.17905 -10.17905 -10.17904 -10.17904 -10.16593 Alpha occ. eigenvalues -- -10.16590 -0.80360 -0.75960 -0.69099 -0.63894 Alpha occ. eigenvalues -- -0.56783 -0.52634 -0.48257 -0.45115 -0.43956 Alpha occ. eigenvalues -- -0.39942 -0.38162 -0.37377 -0.35302 -0.34429 Alpha occ. eigenvalues -- -0.33460 -0.23465 -0.20692 Alpha virt. eigenvalues -- 0.00095 0.02223 0.09752 0.11804 0.13196 Alpha virt. eigenvalues -- 0.14515 0.14699 0.17900 0.18953 0.19805 Alpha virt. eigenvalues -- 0.20296 0.23938 0.24201 0.26938 0.33063 Alpha virt. eigenvalues -- 0.36954 0.41462 0.48178 0.50551 0.54230 Alpha virt. eigenvalues -- 0.55706 0.55981 0.57932 0.61238 0.62067 Alpha virt. eigenvalues -- 0.64046 0.64996 0.67850 0.72204 0.74160 Alpha virt. eigenvalues -- 0.78730 0.80563 0.84659 0.86291 0.88311 Alpha virt. eigenvalues -- 0.88545 0.89226 0.90476 0.91757 0.93642 Alpha virt. eigenvalues -- 0.95243 0.96984 0.99362 1.02543 1.13161 Alpha virt. eigenvalues -- 1.15350 1.22150 1.24550 1.29278 1.42461 Alpha virt. eigenvalues -- 1.52178 1.55521 1.56341 1.63375 1.66394 Alpha virt. eigenvalues -- 1.73486 1.77609 1.82361 1.86830 1.91879 Alpha virt. eigenvalues -- 1.97184 2.03280 2.05893 2.07544 2.10073 Alpha virt. eigenvalues -- 2.10209 2.17884 2.19779 2.27049 2.27207 Alpha virt. eigenvalues -- 2.32443 2.33689 2.38863 2.52123 2.53125 Alpha virt. eigenvalues -- 2.59519 2.61011 2.77418 2.82976 2.87285 Alpha virt. eigenvalues -- 2.92559 4.14227 4.27744 4.31846 4.40359 Alpha virt. eigenvalues -- 4.43179 4.54723 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096490 0.575954 -0.041930 -0.025129 -0.029073 0.108786 2 C 0.575954 4.718023 0.575836 -0.029083 -0.050080 -0.029070 3 C -0.041930 0.575836 5.096529 0.108913 -0.029077 -0.025134 4 C -0.025129 -0.029083 0.108913 5.096523 0.575842 -0.041924 5 C -0.029073 -0.050080 -0.029077 0.575842 4.718003 0.575951 6 C 0.108786 -0.029070 -0.025134 -0.041924 0.575951 5.096519 7 H 0.366579 -0.025944 0.005722 0.000257 0.000408 -0.008857 8 H -0.056219 0.380615 -0.056218 0.000436 -0.001403 0.000435 9 H 0.000435 -0.001402 0.000436 -0.056221 0.380613 -0.056218 10 H -0.014696 -0.001678 0.001410 -0.009744 -0.035284 0.372694 11 H -0.008852 0.000407 0.000256 0.005721 -0.025944 0.366581 12 H 0.372697 -0.035286 -0.009740 0.001410 -0.001681 -0.014697 13 H 0.005721 -0.025946 0.366577 -0.008865 0.000407 0.000257 14 H -0.009740 -0.035277 0.372691 -0.014702 -0.001679 0.001409 15 H 0.001410 -0.001678 -0.014700 0.372690 -0.035284 -0.009742 16 H 0.000257 0.000408 -0.008865 0.366580 -0.025944 0.005721 7 8 9 10 11 12 1 C 0.366579 -0.056219 0.000435 -0.014696 -0.008852 0.372697 2 C -0.025944 0.380615 -0.001402 -0.001678 0.000407 -0.035286 3 C 0.005722 -0.056218 0.000436 0.001410 0.000256 -0.009740 4 C 0.000257 0.000436 -0.056221 -0.009744 0.005721 0.001410 5 C 0.000408 -0.001403 0.380613 -0.035284 -0.025944 -0.001681 6 C -0.008857 0.000435 -0.056218 0.372694 0.366581 -0.014697 7 H 0.567306 -0.007527 0.000077 0.001114 -0.002166 -0.042045 8 H -0.007527 0.619684 -0.000457 -0.000072 0.000077 0.006187 9 H 0.000077 -0.000457 0.619685 0.006187 -0.007527 -0.000072 10 H 0.001114 -0.000072 0.006187 0.574901 -0.042045 -0.005140 11 H -0.002166 0.000077 -0.007527 -0.042045 0.567303 0.001115 12 H -0.042045 0.006187 -0.000072 -0.005140 0.001115 0.574903 13 H -0.000240 -0.007525 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000054 0.006186 -0.000072 -0.000226 -0.000011 0.005327 15 H -0.000011 -0.000072 0.006187 0.005328 -0.000054 -0.000226 16 H -0.000002 0.000077 -0.007524 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005721 -0.009740 0.001410 0.000257 2 C -0.025946 -0.035277 -0.001678 0.000408 3 C 0.366577 0.372691 -0.014700 -0.008865 4 C -0.008865 -0.014702 0.372690 0.366580 5 C 0.000407 -0.001679 -0.035284 -0.025944 6 C 0.000257 0.001409 -0.009742 0.005721 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007525 0.006186 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006187 -0.007524 10 H -0.000011 -0.000226 0.005328 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000054 0.005327 -0.000226 -0.000011 13 H 0.567314 -0.042041 0.001115 -0.002167 14 H -0.042041 0.574890 -0.005141 0.001115 15 H 0.001115 -0.005141 0.574903 -0.042040 16 H -0.002167 0.001115 -0.042040 0.567302 Mulliken charges: 1 1 C -0.342691 2 C -0.015800 3 C -0.342705 4 C -0.342704 5 C -0.015775 6 C -0.342710 7 H 0.145383 8 H 0.115795 9 H 0.115795 10 H 0.147314 11 H 0.145380 12 H 0.147313 13 H 0.145381 14 H 0.147325 15 H 0.147313 16 H 0.145388 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049996 2 C 0.099995 3 C -0.050000 4 C -0.050003 5 C 0.100020 6 C -0.050017 APT charges: 1 1 C -0.861370 2 C -0.425244 3 C -0.861471 4 C -0.861412 5 C -0.425210 6 C -0.861369 7 H 0.496205 8 H 0.400102 9 H 0.400048 10 H 0.377756 11 H 0.496219 12 H 0.377751 13 H 0.496182 14 H 0.377816 15 H 0.377755 16 H 0.496243 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012586 2 C -0.025142 3 C 0.012527 4 C 0.012586 5 C -0.025162 6 C 0.012605 Electronic spatial extent (au): = 585.5348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0568 Tot= 0.0568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6458 YY= -35.5369 ZZ= -35.4738 XY= -0.0004 XZ= -0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7603 YY= 2.3486 ZZ= 2.4117 XY= -0.0004 XZ= -0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0010 ZZZ= 1.1658 XYY= -0.0010 XXY= 0.0009 XXZ= -2.1663 XZZ= 0.0002 YZZ= -0.0001 YYZ= -1.5950 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3434 YYYY= -311.9747 ZZZZ= -93.7847 XXXY= -0.0024 XXXZ= -0.0024 YYYX= -0.0032 YYYZ= 0.0000 ZZZX= -0.0003 ZZZY= 0.0002 XXYY= -115.8560 XXZZ= -75.5301 YYZZ= -68.7222 XXYZ= 0.0009 YYXZ= 0.0004 ZZXY= 0.0011 N-N= 2.288345658336D+02 E-N=-1.000089046844D+03 KE= 2.325254778161D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.743 0.001 133.386 0.000 -0.007 79.727 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 0.002412270 -0.002116209 0.001153606 2 6 -0.009515667 0.000010612 -0.002247717 3 6 0.002448231 0.002105308 0.001157835 4 6 -0.002448661 0.002087792 0.001158363 5 6 0.009520966 0.000012458 -0.002241167 6 6 -0.002414501 -0.002104900 0.001145743 7 1 -0.002865313 -0.008256389 0.003794846 8 1 -0.001036346 0.000001832 0.010230979 9 1 0.001042000 0.000002614 0.010228376 10 1 0.000748251 -0.001044038 -0.008942981 11 1 0.002857537 -0.008256815 0.003798127 12 1 -0.000741935 -0.001040580 -0.008944104 13 1 -0.002865684 0.008256593 0.003796660 14 1 -0.000746816 0.001041034 -0.008942687 15 1 0.000746493 0.001043637 -0.008942777 16 1 0.002859174 0.008257050 0.003796897 ------------------------------------------------------------------- Cartesian Forces: Max 0.010230979 RMS 0.004871243 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012899874 RMS 0.004351524 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 --- -0.03702 0.00247 0.00747 0.00944 0.01301 Eigenvalues --- 0.01492 0.02540 0.02667 0.03227 0.03332 Eigenvalues --- 0.03976 0.04145 0.04425 0.05093 0.05420 Eigenvalues --- 0.05568 0.05581 0.05663 0.05899 0.06186 Eigenvalues --- 0.07163 0.07251 0.08427 0.11017 0.11048 Eigenvalues --- 0.12231 0.13668 0.18814 0.37753 0.38003 Eigenvalues --- 0.38202 0.38326 0.38583 0.38812 0.38869 Eigenvalues --- 0.38878 0.38883 0.39096 0.40954 0.46161 Eigenvalues --- 0.46445 0.54994 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D34 D41 1 -0.56598 0.56577 0.12129 -0.12122 -0.12121 D6 D18 D5 D38 D33 1 0.12121 0.11913 0.11907 -0.11907 -0.11906 RFO step: Lambda0=8.125438575D-09 Lambda=-4.88065063D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02855115 RMS(Int)= 0.00011017 Iteration 2 RMS(Cart)= 0.00010329 RMS(Int)= 0.00003380 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61048 0.01290 0.00000 0.02240 0.02240 2.63288 R2 4.04397 0.00647 0.00000 0.08987 0.08987 4.13385 R3 2.02944 0.00944 0.00000 0.02367 0.02367 2.05312 R4 2.03003 0.00901 0.00000 0.02286 0.02286 2.05288 R5 2.61062 0.01289 0.00000 0.02228 0.02228 2.63290 R6 2.03404 0.01026 0.00000 0.02643 0.02643 2.06047 R7 4.04358 0.00644 0.00000 0.09027 0.09027 4.13385 R8 2.02945 0.00944 0.00000 0.02367 0.02367 2.05312 R9 2.03003 0.00901 0.00000 0.02285 0.02285 2.05288 R10 2.61062 0.01288 0.00000 0.02228 0.02228 2.63289 R11 2.03003 0.00901 0.00000 0.02285 0.02285 2.05288 R12 2.02944 0.00944 0.00000 0.02368 0.02368 2.05312 R13 2.61048 0.01290 0.00000 0.02241 0.02241 2.63289 R14 2.03404 0.01026 0.00000 0.02642 0.02642 2.06047 R15 2.03003 0.00901 0.00000 0.02286 0.02286 2.05288 R16 2.02944 0.00944 0.00000 0.02368 0.02368 2.05312 A1 1.80445 0.00057 0.00000 0.00476 0.00470 1.80914 A2 2.08812 -0.00012 0.00000 -0.00003 -0.00012 2.08800 A3 2.07438 -0.00009 0.00000 -0.00001 -0.00001 2.07437 A4 1.76405 0.00089 0.00000 0.01450 0.01449 1.77854 A5 1.59506 -0.00047 0.00000 -0.00942 -0.00940 1.58566 A6 2.00165 -0.00033 0.00000 -0.00550 -0.00546 1.99619 A7 2.12371 0.00036 0.00000 0.00726 0.00723 2.13094 A8 2.04992 -0.00033 0.00000 -0.00498 -0.00497 2.04495 A9 2.04996 -0.00034 0.00000 -0.00501 -0.00501 2.04495 A10 1.80457 0.00058 0.00000 0.00466 0.00459 1.80916 A11 2.08804 -0.00012 0.00000 0.00003 -0.00006 2.08797 A12 2.07436 -0.00009 0.00000 0.00004 0.00004 2.07440 A13 1.76416 0.00089 0.00000 0.01443 0.01442 1.77859 A14 1.59512 -0.00046 0.00000 -0.00953 -0.00950 1.58562 A15 2.00161 -0.00033 0.00000 -0.00546 -0.00543 1.99618 A16 1.80442 0.00059 0.00000 0.00477 0.00471 1.80913 A17 1.59527 -0.00047 0.00000 -0.00961 -0.00959 1.58568 A18 1.76420 0.00088 0.00000 0.01435 0.01435 1.77855 A19 2.07428 -0.00009 0.00000 0.00008 0.00008 2.07436 A20 2.08808 -0.00012 0.00000 0.00003 -0.00007 2.08801 A21 2.00164 -0.00033 0.00000 -0.00548 -0.00545 1.99619 A22 2.12375 0.00036 0.00000 0.00721 0.00718 2.13093 A23 2.04992 -0.00034 0.00000 -0.00497 -0.00497 2.04495 A24 2.04992 -0.00033 0.00000 -0.00496 -0.00496 2.04496 A25 1.80442 0.00058 0.00000 0.00480 0.00473 1.80915 A26 1.59498 -0.00047 0.00000 -0.00939 -0.00936 1.58562 A27 1.76421 0.00089 0.00000 0.01439 0.01438 1.77860 A28 2.07437 -0.00009 0.00000 0.00001 0.00001 2.07438 A29 2.08810 -0.00012 0.00000 -0.00002 -0.00011 2.08798 A30 2.00166 -0.00033 0.00000 -0.00551 -0.00548 1.99619 D1 1.13011 -0.00141 0.00000 -0.01392 -0.01393 1.11618 D2 -1.63811 -0.00038 0.00000 -0.00453 -0.00453 -1.64265 D3 3.07193 0.00005 0.00000 0.00747 0.00745 3.07938 D4 0.30370 0.00108 0.00000 0.01686 0.01685 0.32055 D5 -0.60097 -0.00117 0.00000 -0.00556 -0.00556 -0.60653 D6 2.91399 -0.00014 0.00000 0.00383 0.00384 2.91783 D7 -0.00023 0.00000 0.00000 0.00008 0.00008 -0.00015 D8 -2.09687 0.00014 0.00000 0.00199 0.00201 -2.09485 D9 2.17052 0.00048 0.00000 0.00806 0.00814 2.17866 D10 -2.17097 -0.00047 0.00000 -0.00791 -0.00799 -2.17895 D11 2.01559 -0.00034 0.00000 -0.00600 -0.00606 2.00953 D12 -0.00021 0.00000 0.00000 0.00006 0.00006 -0.00014 D13 2.09644 -0.00013 0.00000 -0.00186 -0.00188 2.09455 D14 -0.00020 0.00000 0.00000 0.00005 0.00005 -0.00015 D15 -2.01599 0.00034 0.00000 0.00612 0.00617 -2.00982 D16 -1.12992 0.00141 0.00000 0.01388 0.01389 -1.11602 D17 -3.07192 -0.00005 0.00000 -0.00737 -0.00736 -3.07927 D18 0.60130 0.00117 0.00000 0.00535 0.00535 0.60665 D19 1.63830 0.00038 0.00000 0.00450 0.00450 1.64280 D20 -0.30370 -0.00108 0.00000 -0.01676 -0.01675 -0.32045 D21 -2.91367 0.00014 0.00000 -0.00403 -0.00404 -2.91771 D22 -0.00027 0.00000 0.00000 0.00009 0.00009 -0.00018 D23 2.09635 -0.00013 0.00000 -0.00182 -0.00184 2.09451 D24 -2.17101 -0.00047 0.00000 -0.00791 -0.00799 -2.17899 D25 2.17046 0.00047 0.00000 0.00808 0.00815 2.17862 D26 -2.01610 0.00034 0.00000 0.00617 0.00623 -2.00988 D27 -0.00027 0.00000 0.00000 0.00008 0.00008 -0.00019 D28 -2.09695 0.00014 0.00000 0.00203 0.00205 -2.09490 D29 -0.00034 0.00000 0.00000 0.00013 0.00013 -0.00021 D30 2.01549 -0.00034 0.00000 -0.00597 -0.00602 2.00947 D31 1.13029 -0.00141 0.00000 -0.01405 -0.01406 1.11622 D32 -1.63790 -0.00038 0.00000 -0.00469 -0.00469 -1.64259 D33 -0.60100 -0.00117 0.00000 -0.00550 -0.00550 -0.60649 D34 2.91400 -0.00014 0.00000 0.00387 0.00388 2.91788 D35 3.07225 0.00005 0.00000 0.00719 0.00717 3.07942 D36 0.30407 0.00107 0.00000 0.01655 0.01654 0.32061 D37 -1.13003 0.00141 0.00000 0.01394 0.01396 -1.11607 D38 0.60094 0.00117 0.00000 0.00565 0.00565 0.60660 D39 -3.07201 -0.00004 0.00000 -0.00734 -0.00732 -3.07933 D40 1.63816 0.00038 0.00000 0.00458 0.00458 1.64274 D41 -2.91406 0.00014 0.00000 -0.00371 -0.00372 -2.91778 D42 -0.30382 -0.00107 0.00000 -0.01671 -0.01670 -0.32052 Item Value Threshold Converged? Maximum Force 0.012900 0.000450 NO RMS Force 0.004352 0.000300 NO Maximum Displacement 0.078760 0.001800 NO RMS Displacement 0.028558 0.001200 NO Predicted change in Energy=-2.509510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093757 -1.219102 -0.176980 2 6 0 -1.422728 -0.000020 0.411915 3 6 0 -1.093757 1.219160 -0.176795 4 6 0 1.093782 1.219101 -0.176907 5 6 0 1.422706 0.000005 0.411996 6 6 0 1.093781 -1.219151 -0.176779 7 1 0 -1.317917 -2.145479 0.344539 8 1 0 -1.608036 -0.000103 1.486404 9 1 0 1.607909 0.000062 1.486503 10 1 0 1.109982 -1.299486 -1.260021 11 1 0 1.317860 -2.145454 0.344908 12 1 0 -1.109804 -1.299275 -1.260237 13 1 0 -1.317840 2.145439 0.344933 14 1 0 -1.109911 1.299558 -1.260034 15 1 0 1.109895 1.299269 -1.260164 16 1 0 1.317930 2.145474 0.344624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393263 0.000000 3 C 2.438262 1.393270 0.000000 4 C 3.275693 2.857584 2.187539 0.000000 5 C 2.857569 2.845434 2.857551 1.393267 0.000000 6 C 2.187538 2.857562 3.275773 2.438252 1.393266 7 H 1.086464 2.149074 3.412160 4.172361 3.481187 8 H 2.125391 1.090351 2.125398 3.398953 3.215548 9 H 3.398903 3.215509 3.398788 2.125398 1.090351 10 H 2.456808 3.301303 3.517587 2.741656 2.140587 11 H 2.635601 3.481120 4.172373 3.412145 2.149067 12 H 1.086339 2.140579 2.741645 3.517331 3.301227 13 H 3.412146 2.149065 1.086465 2.635591 3.481088 14 H 2.741699 2.140600 1.086338 2.456807 3.301313 15 H 3.517324 3.301239 2.456865 1.086339 2.140574 16 H 4.172371 3.481218 2.635558 1.086464 2.149082 6 7 8 9 10 6 C 0.000000 7 H 2.635553 0.000000 8 H 3.398834 2.447583 0.000000 9 H 2.125398 3.803667 3.215945 0.000000 10 H 1.086338 3.030678 4.076624 3.078986 0.000000 11 H 1.086464 2.635776 3.803473 2.447572 1.826109 12 H 2.456846 1.826111 3.078981 4.076620 2.219786 13 H 4.172357 4.290918 2.447553 3.803397 4.509734 14 H 3.517612 3.806074 3.078988 4.076604 3.418033 15 H 2.741610 4.509505 4.076659 3.078983 2.598755 16 H 3.412156 5.035868 3.803740 2.447605 3.806032 11 12 13 14 15 11 H 0.000000 12 H 3.030852 0.000000 13 H 5.035739 3.806035 0.000000 14 H 4.509769 2.598832 1.826107 0.000000 15 H 3.805998 3.417528 3.030880 2.219806 0.000000 16 H 4.290928 4.509520 2.635770 3.030662 1.826112 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 1.093678 -1.219177 0.177201 2 6 0 1.422733 -0.000117 -0.411694 3 6 0 1.093846 1.219086 0.177016 4 6 0 -1.093693 1.219177 0.177127 5 6 0 -1.422701 0.000104 -0.411775 6 6 0 -1.093860 -1.219075 0.177000 7 1 0 1.317774 -2.145569 -0.344318 8 1 0 1.608041 -0.000213 -1.486183 9 1 0 -1.607904 0.000174 -1.486282 10 1 0 -1.110066 -1.299409 1.260242 11 1 0 -1.318002 -2.145362 -0.344687 12 1 0 1.109720 -1.299350 1.260458 13 1 0 1.317992 2.145349 -0.344712 14 1 0 1.110005 1.299482 1.260255 15 1 0 -1.109800 1.299347 1.260385 16 1 0 -1.317777 2.145566 -0.344403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4485096 3.6076676 2.2983678 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 225.6830690887 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= 2.96D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\boat_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000002 0.000034 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543058815 A.U. after 11 cycles NFock= 11 Conv=0.93D-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 -0.000324869 -0.000026065 0.000235915 2 6 -0.000824937 0.000002682 -0.000417862 3 6 -0.000323636 0.000024214 0.000236577 4 6 0.000323856 0.000022677 0.000237360 5 6 0.000824547 0.000001703 -0.000418613 6 6 0.000324410 -0.000024865 0.000235709 7 1 -0.000249163 -0.000380332 0.000110388 8 1 0.000030459 0.000000011 0.000525687 9 1 -0.000028409 0.000000068 0.000525062 10 1 0.000021792 -0.000058933 -0.000400225 11 1 0.000247940 -0.000380823 0.000110130 12 1 -0.000020838 -0.000059382 -0.000400297 13 1 -0.000249539 0.000380765 0.000109480 14 1 -0.000020863 0.000058079 -0.000400294 15 1 0.000021156 0.000059964 -0.000400030 16 1 0.000248093 0.000380240 0.000111012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824937 RMS 0.000304208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000992221 RMS 0.000248518 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 --- -0.03702 0.00247 0.00747 0.00936 0.01301 Eigenvalues --- 0.01494 0.02540 0.02667 0.03229 0.03332 Eigenvalues --- 0.03976 0.04145 0.04425 0.05093 0.05420 Eigenvalues --- 0.05563 0.05568 0.05663 0.05894 0.06186 Eigenvalues --- 0.07068 0.07251 0.08250 0.11017 0.11047 Eigenvalues --- 0.12231 0.13667 0.18771 0.37753 0.37870 Eigenvalues --- 0.38202 0.38326 0.38583 0.38812 0.38822 Eigenvalues --- 0.38878 0.38883 0.38893 0.40954 0.46156 Eigenvalues --- 0.46443 0.54708 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D34 D41 1 -0.56705 0.56686 0.12134 -0.12128 -0.12127 D6 D18 D5 D38 D33 1 0.12127 0.11922 0.11917 -0.11917 -0.11916 RFO step: Lambda0=4.635423989D-13 Lambda=-5.75283989D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00525532 RMS(Int)= 0.00000806 Iteration 2 RMS(Cart)= 0.00000817 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00052 0.00000 0.00016 0.00016 2.63304 R2 4.13385 0.00099 0.00000 0.02914 0.02914 4.16299 R3 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R4 2.05288 0.00040 0.00000 0.00102 0.00102 2.05391 R5 2.63290 0.00052 0.00000 0.00014 0.00014 2.63304 R6 2.06047 0.00051 0.00000 0.00150 0.00150 2.06197 R7 4.13385 0.00099 0.00000 0.02913 0.02913 4.16298 R8 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R9 2.05288 0.00040 0.00000 0.00102 0.00102 2.05391 R10 2.63289 0.00052 0.00000 0.00015 0.00015 2.63304 R11 2.05288 0.00040 0.00000 0.00102 0.00102 2.05391 R12 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R13 2.63289 0.00052 0.00000 0.00015 0.00015 2.63304 R14 2.06047 0.00051 0.00000 0.00150 0.00150 2.06197 R15 2.05288 0.00040 0.00000 0.00102 0.00102 2.05391 R16 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 A1 1.80914 0.00009 0.00000 -0.00225 -0.00225 1.80689 A2 2.08800 -0.00003 0.00000 0.00137 0.00136 2.08936 A3 2.07437 -0.00001 0.00000 0.00126 0.00125 2.07562 A4 1.77854 0.00013 0.00000 0.00079 0.00079 1.77933 A5 1.58566 -0.00010 0.00000 -0.00491 -0.00491 1.58074 A6 1.99619 -0.00003 0.00000 0.00063 0.00062 1.99681 A7 2.13094 0.00000 0.00000 0.00268 0.00268 2.13362 A8 2.04495 -0.00002 0.00000 -0.00045 -0.00045 2.04450 A9 2.04495 -0.00002 0.00000 -0.00045 -0.00045 2.04450 A10 1.80916 0.00009 0.00000 -0.00227 -0.00226 1.80689 A11 2.08797 -0.00003 0.00000 0.00139 0.00139 2.08936 A12 2.07440 -0.00001 0.00000 0.00124 0.00122 2.07562 A13 1.77859 0.00013 0.00000 0.00075 0.00075 1.77934 A14 1.58562 -0.00009 0.00000 -0.00488 -0.00488 1.58074 A15 1.99618 -0.00003 0.00000 0.00063 0.00062 1.99681 A16 1.80913 0.00009 0.00000 -0.00224 -0.00224 1.80689 A17 1.58568 -0.00010 0.00000 -0.00493 -0.00493 1.58075 A18 1.77855 0.00013 0.00000 0.00078 0.00078 1.77933 A19 2.07436 -0.00001 0.00000 0.00127 0.00126 2.07562 A20 2.08801 -0.00003 0.00000 0.00136 0.00135 2.08936 A21 1.99619 -0.00003 0.00000 0.00062 0.00062 1.99681 A22 2.13093 0.00000 0.00000 0.00269 0.00269 2.13362 A23 2.04495 -0.00002 0.00000 -0.00045 -0.00046 2.04450 A24 2.04496 -0.00002 0.00000 -0.00045 -0.00046 2.04450 A25 1.80915 0.00009 0.00000 -0.00226 -0.00226 1.80689 A26 1.58562 -0.00009 0.00000 -0.00488 -0.00488 1.58074 A27 1.77860 0.00013 0.00000 0.00074 0.00074 1.77934 A28 2.07438 -0.00001 0.00000 0.00125 0.00124 2.07562 A29 2.08798 -0.00003 0.00000 0.00138 0.00138 2.08936 A30 1.99619 -0.00003 0.00000 0.00063 0.00062 1.99681 D1 1.11618 -0.00018 0.00000 0.00321 0.00321 1.11939 D2 -1.64265 -0.00006 0.00000 -0.00191 -0.00191 -1.64455 D3 3.07938 0.00003 0.00000 0.00326 0.00326 3.08264 D4 0.32055 0.00015 0.00000 -0.00185 -0.00186 0.31870 D5 -0.60653 -0.00012 0.00000 0.00997 0.00998 -0.59655 D6 2.91783 0.00001 0.00000 0.00486 0.00486 2.92270 D7 -0.00015 0.00000 0.00000 0.00013 0.00013 -0.00002 D8 -2.09485 0.00003 0.00000 0.00059 0.00058 -2.09427 D9 2.17866 0.00006 0.00000 0.00103 0.00103 2.17969 D10 -2.17895 -0.00006 0.00000 -0.00078 -0.00078 -2.17973 D11 2.00953 -0.00004 0.00000 -0.00032 -0.00032 2.00921 D12 -0.00014 0.00000 0.00000 0.00012 0.00012 -0.00002 D13 2.09455 -0.00003 0.00000 -0.00034 -0.00033 2.09422 D14 -0.00015 0.00000 0.00000 0.00013 0.00013 -0.00002 D15 -2.00982 0.00004 0.00000 0.00057 0.00057 -2.00925 D16 -1.11602 0.00018 0.00000 -0.00334 -0.00334 -1.11937 D17 -3.07927 -0.00003 0.00000 -0.00336 -0.00336 -3.08263 D18 0.60665 0.00012 0.00000 -0.01008 -0.01008 0.59657 D19 1.64280 0.00006 0.00000 0.00177 0.00177 1.64457 D20 -0.32045 -0.00015 0.00000 0.00176 0.00176 -0.31869 D21 -2.91771 -0.00001 0.00000 -0.00497 -0.00497 -2.92268 D22 -0.00018 0.00000 0.00000 0.00016 0.00016 -0.00003 D23 2.09451 -0.00003 0.00000 -0.00030 -0.00029 2.09422 D24 -2.17899 -0.00006 0.00000 -0.00075 -0.00074 -2.17974 D25 2.17862 0.00006 0.00000 0.00107 0.00107 2.17969 D26 -2.00988 0.00004 0.00000 0.00062 0.00062 -2.00925 D27 -0.00019 0.00000 0.00000 0.00017 0.00017 -0.00002 D28 -2.09490 0.00003 0.00000 0.00064 0.00063 -2.09427 D29 -0.00021 0.00000 0.00000 0.00018 0.00018 -0.00003 D30 2.00947 -0.00004 0.00000 -0.00027 -0.00027 2.00920 D31 1.11622 -0.00018 0.00000 0.00317 0.00317 1.11939 D32 -1.64259 -0.00006 0.00000 -0.00196 -0.00196 -1.64455 D33 -0.60649 -0.00012 0.00000 0.00994 0.00994 -0.59655 D34 2.91788 0.00001 0.00000 0.00481 0.00481 2.92269 D35 3.07942 0.00003 0.00000 0.00322 0.00322 3.08265 D36 0.32061 0.00015 0.00000 -0.00191 -0.00191 0.31870 D37 -1.11607 0.00018 0.00000 -0.00330 -0.00330 -1.11937 D38 0.60660 0.00012 0.00000 -0.01003 -0.01004 0.59656 D39 -3.07933 -0.00003 0.00000 -0.00330 -0.00330 -3.08263 D40 1.64274 0.00006 0.00000 0.00183 0.00183 1.64458 D41 -2.91778 -0.00001 0.00000 -0.00490 -0.00490 -2.92268 D42 -0.32052 -0.00015 0.00000 0.00183 0.00183 -0.31869 Item Value Threshold Converged? Maximum Force 0.000992 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.016388 0.001800 NO RMS Displacement 0.005258 0.001200 NO Predicted change in Energy=-2.883554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101476 -1.220091 -0.176746 2 6 0 -1.427400 0.000000 0.411949 3 6 0 -1.101461 1.220115 -0.176693 4 6 0 1.101492 1.220094 -0.176660 5 6 0 1.427387 -0.000012 0.412022 6 6 0 1.101481 -1.220112 -0.176669 7 1 0 -1.326545 -2.147021 0.344565 8 1 0 -1.613435 -0.000022 1.487119 9 1 0 1.613368 -0.000017 1.487201 10 1 0 1.112324 -1.300368 -1.260528 11 1 0 1.326509 -2.147033 0.344675 12 1 0 -1.112252 -1.300323 -1.260608 13 1 0 -1.326512 2.147023 0.344665 14 1 0 -1.112252 1.300401 -1.260550 15 1 0 1.112326 1.300352 -1.260519 16 1 0 1.326538 2.147011 0.344683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393346 0.000000 3 C 2.440206 1.393347 0.000000 4 C 3.287487 2.868865 2.202953 0.000000 5 C 2.868865 2.854787 2.868861 1.393346 0.000000 6 C 2.202957 2.868865 3.287500 2.440206 1.393347 7 H 1.087023 2.150445 3.414671 4.183839 3.492612 8 H 2.125822 1.091146 2.125823 3.409938 3.225281 9 H 3.409939 3.225281 3.409921 2.125822 1.091146 10 H 2.466159 3.307316 3.525391 2.743650 2.141872 11 H 2.650700 3.492605 4.183843 3.414669 2.150444 12 H 1.086881 2.141870 2.743647 3.525352 3.307305 13 H 3.414669 2.150444 1.087023 2.650695 3.492600 14 H 2.743652 2.141871 1.086880 2.466157 3.307316 15 H 3.525353 3.307306 2.466165 1.086881 2.141869 16 H 4.183840 3.492614 2.650688 1.087023 2.150445 6 7 8 9 10 6 C 0.000000 7 H 2.650690 0.000000 8 H 3.409924 2.448947 0.000000 9 H 2.125823 3.815539 3.226804 0.000000 10 H 1.086880 3.039939 4.082919 3.080905 0.000000 11 H 1.087023 2.653054 3.815508 2.448945 1.827401 12 H 2.466165 1.827402 3.080904 4.082922 2.224576 13 H 4.183842 4.294043 2.448944 3.815503 4.517640 14 H 3.525393 3.808810 3.080904 4.082919 3.422388 15 H 2.743644 4.517606 4.082923 3.080904 2.600720 16 H 3.414670 5.047530 3.815541 2.448947 3.808807 11 12 13 14 15 11 H 0.000000 12 H 3.039968 0.000000 13 H 5.047517 3.808806 0.000000 14 H 4.517643 2.600724 1.827400 0.000000 15 H 3.808803 3.422317 3.039967 2.224578 0.000000 16 H 4.294043 4.517607 2.653051 3.039938 1.827401 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 1.101459 -1.220111 0.177049 2 6 0 1.427405 -0.000025 -0.411647 3 6 0 1.101487 1.220096 0.176995 4 6 0 -1.101465 1.220115 0.176963 5 6 0 -1.427382 0.000014 -0.411719 6 6 0 -1.101499 -1.220091 0.176972 7 1 0 1.326511 -2.147044 -0.344262 8 1 0 1.613440 -0.000051 -1.486816 9 1 0 -1.613364 0.000013 -1.486898 10 1 0 -1.112343 -1.300347 1.260831 11 1 0 -1.326543 -2.147008 -0.344373 12 1 0 1.112233 -1.300343 1.260910 13 1 0 1.326556 2.146999 -0.344363 14 1 0 1.112280 1.300381 1.260853 15 1 0 -1.112298 1.300372 1.260822 16 1 0 -1.326495 2.147035 -0.344381 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423673 3.5748299 2.2834958 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 225.2325127513 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= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\boat_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000026 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543091933 A.U. after 9 cycles NFock= 9 Conv=0.12D-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 -0.000090136 0.000008463 0.000012628 2 6 -0.000128730 -0.000000060 -0.000014441 3 6 -0.000089733 -0.000008468 0.000012153 4 6 0.000089643 -0.000008118 0.000012495 5 6 0.000129039 -0.000000717 -0.000014670 6 6 0.000090199 0.000008844 0.000012438 7 1 -0.000027073 0.000020096 -0.000012825 8 1 0.000007210 -0.000000025 -0.000010502 9 1 -0.000007206 -0.000000007 -0.000010500 10 1 0.000013534 0.000002364 0.000012929 11 1 0.000026850 0.000020053 -0.000012800 12 1 -0.000013513 0.000002220 0.000012932 13 1 -0.000027006 -0.000020057 -0.000012803 14 1 -0.000013506 -0.000002313 0.000012826 15 1 0.000013476 -0.000002215 0.000012897 16 1 0.000026952 -0.000020059 -0.000012757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129039 RMS 0.000039215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191422 RMS 0.000033557 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 --- -0.03702 0.00247 0.00747 0.00879 0.01301 Eigenvalues --- 0.01497 0.02540 0.02667 0.03221 0.03332 Eigenvalues --- 0.03976 0.04145 0.04425 0.05093 0.05420 Eigenvalues --- 0.05502 0.05568 0.05663 0.05892 0.06186 Eigenvalues --- 0.06856 0.07251 0.08020 0.11017 0.11047 Eigenvalues --- 0.12231 0.13667 0.18682 0.37753 0.37875 Eigenvalues --- 0.38202 0.38326 0.38583 0.38812 0.38829 Eigenvalues --- 0.38878 0.38883 0.38895 0.40954 0.46155 Eigenvalues --- 0.46442 0.54710 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D41 D6 1 -0.56698 0.56692 0.12154 -0.12149 0.12148 D34 D18 D38 D5 D33 1 -0.12148 0.11945 -0.11944 0.11944 -0.11939 RFO step: Lambda0=2.247535491D-12 Lambda=-2.18975958D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123173 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R2 4.16299 0.00019 0.00000 0.00695 0.00695 4.16994 R3 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R4 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R5 2.63304 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R6 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16298 0.00019 0.00000 0.00696 0.00696 4.16993 R8 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R9 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R10 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R11 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R12 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R13 2.63304 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R14 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R15 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R16 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 A1 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A2 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08959 A3 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A4 1.77933 0.00002 0.00000 0.00010 0.00010 1.77943 A5 1.58074 -0.00001 0.00000 -0.00108 -0.00108 1.57967 A6 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A7 2.13362 -0.00005 0.00000 0.00040 0.00040 2.13402 A8 2.04450 0.00002 0.00000 0.00009 0.00008 2.04458 A9 2.04450 0.00002 0.00000 0.00009 0.00008 2.04458 A10 1.80689 0.00003 0.00000 -0.00056 -0.00056 1.80634 A11 2.08936 -0.00001 0.00000 0.00023 0.00022 2.08959 A12 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A13 1.77934 0.00002 0.00000 0.00009 0.00009 1.77943 A14 1.58074 -0.00001 0.00000 -0.00108 -0.00108 1.57967 A15 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A16 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A17 1.58075 -0.00001 0.00000 -0.00108 -0.00108 1.57967 A18 1.77933 0.00002 0.00000 0.00010 0.00010 1.77943 A19 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A20 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08959 A21 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A22 2.13362 -0.00005 0.00000 0.00040 0.00040 2.13402 A23 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A24 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A25 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A26 1.58074 -0.00001 0.00000 -0.00107 -0.00107 1.57967 A27 1.77934 0.00002 0.00000 0.00009 0.00009 1.77943 A28 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A29 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08959 A30 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 D1 1.11939 -0.00003 0.00000 0.00094 0.00094 1.12033 D2 -1.64455 -0.00001 0.00000 -0.00078 -0.00078 -1.64533 D3 3.08264 0.00001 0.00000 0.00078 0.00078 3.08342 D4 0.31870 0.00003 0.00000 -0.00094 -0.00094 0.31776 D5 -0.59655 -0.00003 0.00000 0.00247 0.00247 -0.59408 D6 2.92270 -0.00001 0.00000 0.00075 0.00075 2.92345 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 -2.09427 0.00001 0.00000 0.00014 0.00014 -2.09413 D9 2.17969 0.00000 0.00000 0.00008 0.00008 2.17977 D10 -2.17973 0.00000 0.00000 -0.00003 -0.00003 -2.17976 D11 2.00921 0.00000 0.00000 0.00009 0.00009 2.00929 D12 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D13 2.09422 -0.00001 0.00000 -0.00009 -0.00009 2.09413 D14 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D15 -2.00925 0.00000 0.00000 -0.00004 -0.00004 -2.00929 D16 -1.11937 0.00003 0.00000 -0.00097 -0.00097 -1.12033 D17 -3.08263 -0.00001 0.00000 -0.00079 -0.00079 -3.08342 D18 0.59657 0.00003 0.00000 -0.00249 -0.00249 0.59408 D19 1.64457 0.00001 0.00000 0.00075 0.00075 1.64533 D20 -0.31869 -0.00003 0.00000 0.00093 0.00093 -0.31776 D21 -2.92268 0.00001 0.00000 -0.00077 -0.00077 -2.92345 D22 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D23 2.09422 -0.00001 0.00000 -0.00009 -0.00009 2.09413 D24 -2.17974 0.00000 0.00000 -0.00003 -0.00003 -2.17976 D25 2.17969 0.00000 0.00000 0.00008 0.00008 2.17977 D26 -2.00925 0.00000 0.00000 -0.00004 -0.00004 -2.00929 D27 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D28 -2.09427 0.00001 0.00000 0.00014 0.00014 -2.09413 D29 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D30 2.00920 0.00000 0.00000 0.00009 0.00009 2.00929 D31 1.11939 -0.00003 0.00000 0.00094 0.00094 1.12033 D32 -1.64455 -0.00001 0.00000 -0.00078 -0.00078 -1.64533 D33 -0.59655 -0.00003 0.00000 0.00247 0.00247 -0.59408 D34 2.92269 -0.00001 0.00000 0.00075 0.00075 2.92344 D35 3.08265 0.00001 0.00000 0.00077 0.00077 3.08342 D36 0.31870 0.00003 0.00000 -0.00094 -0.00094 0.31776 D37 -1.11937 0.00003 0.00000 -0.00096 -0.00096 -1.12033 D38 0.59656 0.00003 0.00000 -0.00248 -0.00248 0.59408 D39 -3.08263 -0.00001 0.00000 -0.00079 -0.00079 -3.08342 D40 1.64458 0.00001 0.00000 0.00075 0.00075 1.64533 D41 -2.92268 0.00001 0.00000 -0.00077 -0.00077 -2.92345 D42 -0.31869 -0.00003 0.00000 0.00093 0.00093 -0.31776 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003657 0.001800 NO RMS Displacement 0.001232 0.001200 NO Predicted change in Energy=-1.094878D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103316 -1.220129 -0.176716 2 6 0 -1.428461 0.000003 0.412057 3 6 0 -1.103300 1.220146 -0.176687 4 6 0 1.103334 1.220133 -0.176630 5 6 0 1.428451 -0.000015 0.412128 6 6 0 1.103319 -1.220143 -0.176662 7 1 0 -1.328474 -2.147058 0.344486 8 1 0 -1.614972 -0.000008 1.487135 9 1 0 1.614908 -0.000030 1.487216 10 1 0 1.112984 -1.300207 -1.260518 11 1 0 1.328440 -2.147075 0.344549 12 1 0 -1.112929 -1.300196 -1.260572 13 1 0 -1.328447 2.147065 0.344537 14 1 0 -1.112911 1.300238 -1.260541 15 1 0 1.113002 1.300226 -1.260483 16 1 0 1.328466 2.147048 0.344607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440275 1.393233 0.000000 4 C 3.290013 2.871456 2.206634 0.000000 5 C 2.871456 2.856912 2.871456 1.393233 0.000000 6 C 2.206635 2.871456 3.290012 2.440275 1.393233 7 H 1.086989 2.150450 3.414731 4.186075 3.494997 8 H 2.125768 1.091137 2.125768 3.412631 3.227703 9 H 3.412632 3.227703 3.412633 2.125768 1.091137 10 H 2.468405 3.308625 3.526866 2.743541 2.141907 11 H 2.654126 3.494998 4.186075 3.414731 2.150451 12 H 1.086852 2.141907 2.743542 3.526869 3.308626 13 H 3.414731 2.150450 1.086989 2.654125 3.494998 14 H 2.743541 2.141907 1.086852 2.468405 3.308625 15 H 3.526869 3.308626 2.468405 1.086852 2.141907 16 H 4.186075 3.494996 2.654125 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654126 0.000000 8 H 3.412632 2.448990 0.000000 9 H 2.125768 3.818253 3.229881 0.000000 10 H 1.086852 3.042024 4.084343 3.080979 0.000000 11 H 1.086989 2.656914 3.818256 2.448990 1.827525 12 H 2.468405 1.827525 3.080979 4.084344 2.225913 13 H 4.186075 4.294124 2.448990 3.818256 4.518902 14 H 3.526867 3.808731 3.080979 4.084344 3.422999 15 H 2.743542 4.518905 4.084343 3.080979 2.600433 16 H 3.414731 5.049622 3.818253 2.448990 3.808730 11 12 13 14 15 11 H 0.000000 12 H 3.042023 0.000000 13 H 5.049623 3.808731 0.000000 14 H 4.518902 2.600434 1.827525 0.000000 15 H 3.808731 3.423004 3.042022 2.225913 0.000000 16 H 4.294124 4.518905 2.656913 3.042024 1.827525 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 1.103314 -1.220135 0.177050 2 6 0 1.428466 -0.000004 -0.411723 3 6 0 1.103312 1.220141 0.177021 4 6 0 -1.103323 1.220139 0.176964 5 6 0 -1.428446 -0.000006 -0.411795 6 6 0 -1.103321 -1.220136 0.176996 7 1 0 1.328467 -2.147065 -0.344152 8 1 0 1.614977 -0.000017 -1.486802 9 1 0 -1.614903 -0.000021 -1.486882 10 1 0 -1.112986 -1.300200 1.260852 11 1 0 -1.328447 -2.147067 -0.344215 12 1 0 1.112927 -1.300201 1.260906 13 1 0 1.328464 2.147059 -0.344203 14 1 0 1.112923 1.300232 1.260875 15 1 0 -1.112989 1.300233 1.260817 16 1 0 -1.328449 2.147056 -0.344273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421886 3.5671202 2.2803280 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 225.1458798318 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= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\boat_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 7 cycles NFock= 7 Conv=0.37D-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 -0.000004253 -0.000001072 -0.000002144 2 6 -0.000007376 -0.000000059 0.000007488 3 6 -0.000004218 0.000001136 -0.000002181 4 6 0.000004187 0.000001165 -0.000002198 5 6 0.000007382 -0.000000096 0.000007518 6 6 0.000004276 -0.000001044 -0.000002160 7 1 0.000000166 0.000006001 -0.000002903 8 1 0.000001533 -0.000000002 -0.000008521 9 1 -0.000001527 -0.000000005 -0.000008515 10 1 0.000001487 0.000000556 0.000005578 11 1 -0.000000177 0.000006004 -0.000002899 12 1 -0.000001488 0.000000561 0.000005585 13 1 0.000000167 -0.000006013 -0.000002891 14 1 -0.000001504 -0.000000553 0.000005585 15 1 0.000001489 -0.000000568 0.000005573 16 1 -0.000000144 -0.000006013 -0.000002914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008521 RMS 0.000004030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008660 RMS 0.000002973 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 --- -0.03702 0.00247 0.00747 0.00885 0.01301 Eigenvalues --- 0.01496 0.02540 0.02667 0.03221 0.03332 Eigenvalues --- 0.03976 0.04145 0.04425 0.05093 0.05420 Eigenvalues --- 0.05506 0.05568 0.05663 0.05892 0.06186 Eigenvalues --- 0.06882 0.07251 0.08038 0.11017 0.11047 Eigenvalues --- 0.12231 0.13667 0.18689 0.37753 0.37865 Eigenvalues --- 0.38202 0.38326 0.38583 0.38812 0.38812 Eigenvalues --- 0.38878 0.38883 0.38887 0.40954 0.46154 Eigenvalues --- 0.46442 0.54689 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D41 D6 1 -0.56694 0.56693 0.12158 -0.12153 0.12153 D34 D38 D5 D18 D33 1 -0.12151 -0.11950 0.11950 0.11948 -0.11942 RFO step: Lambda0=2.492450690D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005129 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 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16994 0.00001 0.00000 0.00029 0.00029 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R7 4.16993 0.00001 0.00000 0.00029 0.00029 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A7 2.13402 0.00000 0.00000 0.00000 0.00000 2.13402 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 D1 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D4 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D5 -0.59408 0.00000 0.00000 0.00010 0.00010 -0.59398 D6 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09412 D9 2.17977 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D17 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D18 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59398 D19 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D20 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D21 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D24 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D25 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D26 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D31 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D32 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 -0.59408 0.00000 0.00000 0.00010 0.00010 -0.59398 D34 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D35 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D36 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D37 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D38 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59398 D39 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D40 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D41 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D42 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000145 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-2.618540D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4955 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7244 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9392 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9538 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5081 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2701 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1459 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4956 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7244 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9392 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9537 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5082 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4956 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5081 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9538 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9392 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7244 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2701 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4956 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5081 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9538 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9392 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7244 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1903 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2704 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6668 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2061 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0382 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5011 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9846 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8914 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8912 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1241 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0001 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9848 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0001 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1238 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1904 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6669 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0382 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2703 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2062 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5011 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9848 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8912 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8914 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1239 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0001 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9847 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0001 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.124 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1903 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2704 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0383 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5011 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6668 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2061 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1903 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0382 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6669 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2703 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5011 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2062 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103316 -1.220129 -0.176716 2 6 0 -1.428461 0.000003 0.412057 3 6 0 -1.103300 1.220146 -0.176687 4 6 0 1.103334 1.220133 -0.176630 5 6 0 1.428451 -0.000015 0.412128 6 6 0 1.103319 -1.220143 -0.176662 7 1 0 -1.328474 -2.147058 0.344486 8 1 0 -1.614972 -0.000008 1.487135 9 1 0 1.614908 -0.000030 1.487216 10 1 0 1.112984 -1.300207 -1.260518 11 1 0 1.328440 -2.147075 0.344549 12 1 0 -1.112929 -1.300196 -1.260572 13 1 0 -1.328447 2.147065 0.344537 14 1 0 -1.112911 1.300238 -1.260541 15 1 0 1.113002 1.300226 -1.260483 16 1 0 1.328466 2.147048 0.344607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440275 1.393233 0.000000 4 C 3.290013 2.871456 2.206634 0.000000 5 C 2.871456 2.856912 2.871456 1.393233 0.000000 6 C 2.206635 2.871456 3.290012 2.440275 1.393233 7 H 1.086989 2.150450 3.414731 4.186075 3.494997 8 H 2.125768 1.091137 2.125768 3.412631 3.227703 9 H 3.412632 3.227703 3.412633 2.125768 1.091137 10 H 2.468405 3.308625 3.526866 2.743541 2.141907 11 H 2.654126 3.494998 4.186075 3.414731 2.150451 12 H 1.086852 2.141907 2.743542 3.526869 3.308626 13 H 3.414731 2.150450 1.086989 2.654125 3.494998 14 H 2.743541 2.141907 1.086852 2.468405 3.308625 15 H 3.526869 3.308626 2.468405 1.086852 2.141907 16 H 4.186075 3.494996 2.654125 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654126 0.000000 8 H 3.412632 2.448990 0.000000 9 H 2.125768 3.818253 3.229881 0.000000 10 H 1.086852 3.042024 4.084343 3.080979 0.000000 11 H 1.086989 2.656914 3.818256 2.448990 1.827525 12 H 2.468405 1.827525 3.080979 4.084344 2.225913 13 H 4.186075 4.294124 2.448990 3.818256 4.518902 14 H 3.526867 3.808731 3.080979 4.084344 3.422999 15 H 2.743542 4.518905 4.084343 3.080979 2.600433 16 H 3.414731 5.049622 3.818253 2.448990 3.808730 11 12 13 14 15 11 H 0.000000 12 H 3.042023 0.000000 13 H 5.049623 3.808731 0.000000 14 H 4.518902 2.600434 1.827525 0.000000 15 H 3.808731 3.423004 3.042022 2.225913 0.000000 16 H 4.294124 4.518905 2.656913 3.042024 1.827525 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 1.103314 -1.220135 0.177050 2 6 0 1.428466 -0.000004 -0.411723 3 6 0 1.103312 1.220141 0.177021 4 6 0 -1.103323 1.220139 0.176964 5 6 0 -1.428446 -0.000006 -0.411795 6 6 0 -1.103321 -1.220136 0.176996 7 1 0 1.328467 -2.147065 -0.344152 8 1 0 1.614977 -0.000017 -1.486802 9 1 0 -1.614903 -0.000021 -1.486882 10 1 0 -1.112986 -1.300200 1.260852 11 1 0 -1.328447 -2.147067 -0.344215 12 1 0 1.112927 -1.300201 1.260906 13 1 0 1.328464 2.147059 -0.344203 14 1 0 1.112923 1.300232 1.260875 15 1 0 -1.112989 1.300233 1.260817 16 1 0 -1.328449 2.147056 -0.344273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421886 3.5671202 2.2803280 ********************************************************************** 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 -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51908 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092617 0.566544 -0.042818 -0.021191 -0.023315 0.107708 2 C 0.566544 4.723793 0.566544 -0.023315 -0.041569 -0.023315 3 C -0.042818 0.566544 5.092617 0.107708 -0.023315 -0.021191 4 C -0.021191 -0.023315 0.107708 5.092617 0.566544 -0.042818 5 C -0.023315 -0.041569 -0.023315 0.566544 4.723793 0.566544 6 C 0.107708 -0.023315 -0.021191 -0.042818 0.566544 5.092617 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013111 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013111 13 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001183 15 H 0.001182 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001183 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001128 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364835 -0.013111 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001471 -0.041537 8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575631 -0.041537 -0.003861 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567530 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575631 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001182 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013111 -0.007183 4 C -0.007183 -0.013111 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567530 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575631 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575631 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567530 Mulliken charges: 1 1 C -0.338319 2 C -0.020186 3 C -0.338319 4 C -0.338319 5 C -0.020186 6 C -0.338319 7 H 0.144298 8 H 0.117059 9 H 0.117059 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145585 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096873 3 C -0.048437 4 C -0.048437 5 C 0.096873 6 C -0.048437 Electronic spatial extent (au): = 605.5379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -0.0001 ZZZ= 1.2143 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5297 XZZ= -0.0002 YZZ= 0.0001 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1348 YYYY= -319.1243 ZZZZ= -94.8291 XXXY= 0.0000 XXXZ= -0.0050 YYYX= 0.0000 YYYZ= 0.0014 ZZZX= -0.0036 ZZZY= 0.0015 XXYY= -119.4766 XXZZ= -79.0153 YYZZ= -70.2661 XXYZ= 0.0005 YYXZ= -0.0012 ZZXY= 0.0000 N-N= 2.251458798318D+02 E-N=-9.924391513518D+02 KE= 2.321693679833D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RB3LYP|6-31G(d)|C6H10|SG2613|29-Oct -2015|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) scrf=check geom=connect ivity||boat_reopt||0,1|C,-1.1033159376,-1.2201294746,-0.1767163229|C,- 1.4284614316,0.000003292,0.4120568247|C,-1.10330016,1.2201459812,-0.17 66868869|C,1.1033342124,1.2201325209,-0.1766300564|C,1.428450857,-0.00 00149174,0.4121284194|C,1.1033190445,-1.2201427735,-0.1766624335|H,-1. 3284738654,-2.147058282,0.3444860827|H,-1.6149723169,-0.0000084545,1.4 871353546|H,1.6149082614,-0.000030326,1.487216185|H,1.1129840597,-1.30 02069339,-1.2605180012|H,1.3284402538,-2.147075319,0.3445492165|H,-1.1 129288278,-1.3001956285,-1.2605722162|H,-1.3284471588,2.1470652659,0.3 44537169|H,-1.1129111617,1.3002379192,-1.2605408947|H,1.1130015362,1.3 002259677,-1.2604834196|H,1.3284659448,2.1470483026,0.3446068793||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-234.5430931|RMSD=3.743e-009|RMSF=4. 030e-006|Dipole=0.0000004,0.0000009,-0.0241237|Quadrupole=-3.4171562,1 .7245362,1.6926201,0.000031,-0.0001277,0.0000004|PG=C01 [X(C6H10)]||@ EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 1 minutes 56.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 29 15:23:04 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=4,29=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=-5,116=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\boat_reopt.chk" ---------- boat_reopt ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1033159376,-1.2201294746,-0.1767163229 C,0,-1.4284614316,0.000003292,0.4120568247 C,0,-1.10330016,1.2201459812,-0.1766868869 C,0,1.1033342124,1.2201325209,-0.1766300564 C,0,1.428450857,-0.0000149174,0.4121284194 C,0,1.1033190445,-1.2201427735,-0.1766624335 H,0,-1.3284738654,-2.147058282,0.3444860827 H,0,-1.6149723169,-0.0000084545,1.4871353546 H,0,1.6149082614,-0.000030326,1.487216185 H,0,1.1129840597,-1.3002069339,-1.2605180012 H,0,1.3284402538,-2.147075319,0.3445492165 H,0,-1.1129288278,-1.3001956285,-1.2605722162 H,0,-1.3284471588,2.1470652659,0.344537169 H,0,-1.1129111617,1.3002379192,-1.2605408947 H,0,1.1130015362,1.3002259677,-1.2604834196 H,0,1.3284659448,2.1470483026,0.3446068793 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2066 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2066 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4955 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7244 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9392 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9538 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5081 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.426 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2701 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1459 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1459 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4956 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7244 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9392 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9537 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5082 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.426 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4956 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5081 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9538 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9392 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7244 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.426 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2701 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1459 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1459 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4956 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5081 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9538 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9392 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7244 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.426 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1903 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2704 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6668 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2061 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0382 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5011 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9846 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8914 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8912 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1241 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0001 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9848 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0001 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1238 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.1904 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6669 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.0382 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.2703 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.2062 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.5011 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0001 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9848 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8912 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.8914 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1239 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0001 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9847 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0001 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.124 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.1903 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.2704 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.0383 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.5011 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6668 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.2061 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1903 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.0382 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6669 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.2703 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.5011 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.2062 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 -1.103316 -1.220129 -0.176716 2 6 0 -1.428461 0.000003 0.412057 3 6 0 -1.103300 1.220146 -0.176687 4 6 0 1.103334 1.220133 -0.176630 5 6 0 1.428451 -0.000015 0.412128 6 6 0 1.103319 -1.220143 -0.176662 7 1 0 -1.328474 -2.147058 0.344486 8 1 0 -1.614972 -0.000008 1.487135 9 1 0 1.614908 -0.000030 1.487216 10 1 0 1.112984 -1.300207 -1.260518 11 1 0 1.328440 -2.147075 0.344549 12 1 0 -1.112929 -1.300196 -1.260572 13 1 0 -1.328447 2.147065 0.344537 14 1 0 -1.112911 1.300238 -1.260541 15 1 0 1.113002 1.300226 -1.260483 16 1 0 1.328466 2.147048 0.344607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440275 1.393233 0.000000 4 C 3.290013 2.871456 2.206634 0.000000 5 C 2.871456 2.856912 2.871456 1.393233 0.000000 6 C 2.206635 2.871456 3.290012 2.440275 1.393233 7 H 1.086989 2.150450 3.414731 4.186075 3.494997 8 H 2.125768 1.091137 2.125768 3.412631 3.227703 9 H 3.412632 3.227703 3.412633 2.125768 1.091137 10 H 2.468405 3.308625 3.526866 2.743541 2.141907 11 H 2.654126 3.494998 4.186075 3.414731 2.150451 12 H 1.086852 2.141907 2.743542 3.526869 3.308626 13 H 3.414731 2.150450 1.086989 2.654125 3.494998 14 H 2.743541 2.141907 1.086852 2.468405 3.308625 15 H 3.526869 3.308626 2.468405 1.086852 2.141907 16 H 4.186075 3.494996 2.654125 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654126 0.000000 8 H 3.412632 2.448990 0.000000 9 H 2.125768 3.818253 3.229881 0.000000 10 H 1.086852 3.042024 4.084343 3.080979 0.000000 11 H 1.086989 2.656914 3.818256 2.448990 1.827525 12 H 2.468405 1.827525 3.080979 4.084344 2.225913 13 H 4.186075 4.294124 2.448990 3.818256 4.518902 14 H 3.526867 3.808731 3.080979 4.084344 3.422999 15 H 2.743542 4.518905 4.084343 3.080979 2.600433 16 H 3.414731 5.049622 3.818253 2.448990 3.808730 11 12 13 14 15 11 H 0.000000 12 H 3.042023 0.000000 13 H 5.049623 3.808731 0.000000 14 H 4.518902 2.600434 1.827525 0.000000 15 H 3.808731 3.423004 3.042022 2.225913 0.000000 16 H 4.294124 4.518905 2.656913 3.042024 1.827525 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 1.103314 -1.220135 0.177050 2 6 0 1.428466 -0.000004 -0.411723 3 6 0 1.103312 1.220141 0.177021 4 6 0 -1.103323 1.220139 0.176964 5 6 0 -1.428446 -0.000006 -0.411795 6 6 0 -1.103321 -1.220136 0.176996 7 1 0 1.328467 -2.147065 -0.344152 8 1 0 1.614977 -0.000017 -1.486802 9 1 0 -1.614903 -0.000021 -1.486882 10 1 0 -1.112986 -1.300200 1.260852 11 1 0 -1.328447 -2.147067 -0.344215 12 1 0 1.112927 -1.300201 1.260906 13 1 0 1.328464 2.147059 -0.344203 14 1 0 1.112923 1.300232 1.260875 15 1 0 -1.112989 1.300233 1.260817 16 1 0 -1.328449 2.147056 -0.344273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421886 3.5671202 2.2803280 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 225.1458798318 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= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\boat_reopt.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=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093071 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=19573683. 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= 1.11D+02 8.40D+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= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 265 with 51 vectors. Isotropic polarizability for W= 0.000000 69.67 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 -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51908 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092617 0.566544 -0.042818 -0.021191 -0.023315 0.107708 2 C 0.566544 4.723793 0.566544 -0.023315 -0.041569 -0.023315 3 C -0.042818 0.566544 5.092617 0.107708 -0.023315 -0.021191 4 C -0.021191 -0.023315 0.107708 5.092617 0.566544 -0.042818 5 C -0.023315 -0.041569 -0.023315 0.566544 4.723793 0.566544 6 C 0.107708 -0.023315 -0.021191 -0.042818 0.566544 5.092617 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013111 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013111 13 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001183 15 H 0.001182 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001183 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001128 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364835 -0.013111 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001471 -0.041537 8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575632 -0.041537 -0.003861 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567530 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575631 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001182 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013111 -0.007183 4 C -0.007183 -0.013111 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567530 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575631 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575631 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567530 Mulliken charges: 1 1 C -0.338319 2 C -0.020186 3 C -0.338319 4 C -0.338319 5 C -0.020186 6 C -0.338319 7 H 0.144298 8 H 0.117059 9 H 0.117059 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145585 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048436 2 C 0.096873 3 C -0.048437 4 C -0.048437 5 C 0.096873 6 C -0.048436 APT charges: 1 1 C 0.081456 2 C -0.122097 3 C 0.081456 4 C 0.081456 5 C -0.122097 6 C 0.081456 7 H -0.008568 8 H 0.004152 9 H 0.004152 10 H -0.013915 11 H -0.008568 12 H -0.013915 13 H -0.008568 14 H -0.013915 15 H -0.013915 16 H -0.008568 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058973 2 C -0.117946 3 C 0.058973 4 C 0.058973 5 C -0.117946 6 C 0.058973 Electronic spatial extent (au): = 605.5379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -0.0001 ZZZ= 1.2143 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5297 XZZ= -0.0002 YZZ= 0.0001 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1348 YYYY= -319.1243 ZZZZ= -94.8291 XXXY= 0.0000 XXXZ= -0.0050 YYYX= 0.0000 YYYZ= 0.0014 ZZZX= -0.0036 ZZZY= 0.0015 XXYY= -119.4766 XXZZ= -79.0152 YYZZ= -70.2661 XXYZ= 0.0005 YYXZ= -0.0012 ZZXY= 0.0000 N-N= 2.251458798318D+02 E-N=-9.924391516620D+02 KE= 2.321693681557D+02 Exact polarizability: 72.802 0.000 80.965 0.000 0.000 55.245 Approx polarizability: 124.886 0.000 140.154 0.001 -0.001 81.667 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 --- -530.3619 -8.4009 -0.0001 0.0005 0.0005 15.4608 Low frequencies --- 17.6115 135.6113 261.7008 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5752498 1.2073866 0.5198257 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 -- -530.3619 135.5555 261.7008 Red. masses -- 9.1577 2.2437 6.7701 Frc consts -- 1.5177 0.0243 0.2732 IR Inten -- 0.3357 0.0000 0.2875 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 -0.01 -0.01 0.04 0.16 0.35 -0.01 0.01 2 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.14 0.00 -0.03 3 6 -0.43 0.03 0.01 0.01 0.04 -0.16 0.35 0.01 0.01 4 6 0.43 0.03 0.01 0.01 -0.04 0.16 -0.35 0.01 0.01 5 6 0.00 -0.06 0.00 0.00 0.04 0.00 -0.14 0.00 -0.03 6 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 -0.35 -0.01 0.01 7 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.20 0.00 -0.01 9 1 0.00 -0.02 0.00 0.00 0.19 0.00 -0.20 0.00 -0.01 10 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 -0.14 0.02 0.01 11 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 0.14 0.02 0.01 13 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 0.28 0.02 0.01 14 1 0.15 0.03 0.02 0.11 0.22 -0.17 0.14 -0.02 0.01 15 1 -0.15 0.03 0.02 0.11 -0.22 0.17 -0.14 -0.02 0.01 16 1 0.20 -0.01 0.02 -0.04 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 339.3042 384.8875 401.5916 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2892 1.9969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.05 0.07 0.00 0.09 0.01 -0.09 -0.03 2 6 0.00 0.13 0.00 -0.15 0.00 -0.01 -0.03 0.00 0.12 3 6 0.21 0.16 0.05 0.07 0.00 0.09 0.01 0.09 -0.03 4 6 0.21 -0.16 -0.05 0.07 0.00 -0.09 0.01 -0.09 0.03 5 6 0.00 -0.13 0.00 -0.15 0.00 0.01 -0.03 0.00 -0.12 6 6 -0.21 -0.16 0.05 0.07 0.00 -0.09 0.01 0.09 0.03 7 1 -0.24 0.15 -0.04 0.02 0.00 0.08 -0.02 0.04 -0.28 8 1 0.00 0.17 0.00 -0.53 0.00 -0.08 -0.11 0.00 0.10 9 1 0.00 -0.17 0.00 -0.53 0.00 0.08 -0.11 0.00 -0.10 10 1 -0.21 -0.16 0.05 0.25 -0.05 -0.09 0.08 0.37 0.05 11 1 -0.24 -0.15 0.04 0.02 0.00 -0.08 -0.02 -0.04 0.28 12 1 -0.21 0.16 -0.05 0.25 0.05 0.09 0.08 -0.37 -0.05 13 1 0.24 0.15 0.04 0.02 0.00 0.08 -0.02 -0.04 -0.28 14 1 0.21 0.16 0.05 0.25 -0.05 0.09 0.08 0.37 -0.05 15 1 0.21 -0.16 -0.05 0.25 0.05 -0.09 0.08 -0.37 0.05 16 1 0.24 -0.15 -0.04 0.02 0.00 -0.08 -0.02 0.04 0.28 7 8 9 A A A Frequencies -- 403.9639 437.1309 747.4730 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1505 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 -0.03 0.09 0.02 0.00 0.03 0.01 2 6 0.16 0.00 0.12 0.11 0.00 -0.08 0.13 0.00 0.00 3 6 -0.04 0.04 -0.05 -0.03 -0.09 0.02 0.00 -0.03 0.01 4 6 0.04 0.04 -0.05 0.03 -0.09 0.02 0.00 -0.03 0.01 5 6 -0.16 0.00 0.12 -0.11 0.00 -0.08 -0.13 0.00 0.00 6 6 0.04 -0.04 -0.05 0.03 0.09 0.02 0.00 0.03 0.01 7 1 0.07 0.02 -0.12 0.01 -0.03 0.25 -0.38 0.02 -0.13 8 1 0.49 0.00 0.17 0.30 0.00 -0.05 -0.23 0.00 -0.06 9 1 -0.49 0.00 0.17 -0.30 0.00 -0.05 0.23 0.00 -0.06 10 1 0.17 -0.19 -0.06 0.11 0.32 0.04 -0.22 -0.08 0.01 11 1 -0.07 0.02 -0.12 -0.01 -0.03 0.25 0.38 0.02 -0.13 12 1 -0.17 -0.19 -0.06 -0.11 0.32 0.04 0.22 -0.08 0.01 13 1 0.07 -0.02 -0.12 0.01 0.03 0.25 -0.38 -0.02 -0.13 14 1 -0.17 0.19 -0.06 -0.11 -0.32 0.04 0.22 0.08 0.01 15 1 0.17 0.19 -0.06 0.11 -0.32 0.04 -0.22 0.08 0.01 16 1 -0.07 -0.02 -0.12 -0.01 0.03 0.25 0.38 -0.02 -0.13 10 11 12 A A A Frequencies -- 769.4258 783.1774 831.6871 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6891 1.6999 23.3337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 2 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 4 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 5 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 7 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 8 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 11 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 12 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 13 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 14 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 15 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 16 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 13 14 15 A A A Frequencies -- 864.9010 960.6720 981.9002 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5239 0.5783 0.7019 IR Inten -- 0.0000 0.0000 2.4285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.06 -0.01 0.01 0.03 -0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.08 0.00 0.01 3 6 0.00 0.02 -0.06 0.01 0.01 -0.03 -0.04 0.02 -0.01 4 6 0.00 -0.02 0.06 0.01 -0.01 0.03 0.04 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.00 0.01 6 6 0.00 -0.02 -0.06 -0.01 -0.01 -0.03 0.04 -0.02 -0.01 7 1 -0.30 0.08 -0.17 0.20 0.17 -0.16 0.35 0.02 0.07 8 1 0.00 -0.11 0.00 0.00 -0.22 0.00 -0.27 0.00 -0.06 9 1 0.00 0.11 0.00 0.00 0.22 0.00 0.27 0.00 -0.06 10 1 0.29 0.16 -0.04 -0.22 0.28 -0.01 -0.28 0.02 0.00 11 1 -0.30 -0.08 0.17 0.20 -0.17 0.16 -0.35 0.02 0.07 12 1 0.29 -0.16 0.04 -0.22 -0.28 0.01 0.28 0.02 0.00 13 1 0.30 0.08 0.17 -0.20 0.17 0.16 0.35 -0.02 0.07 14 1 -0.29 -0.16 -0.04 0.22 -0.28 -0.01 0.28 -0.02 0.00 15 1 -0.29 0.16 0.04 0.22 0.28 0.01 -0.28 -0.02 0.00 16 1 0.30 -0.08 -0.17 -0.20 -0.17 -0.16 -0.35 -0.02 0.07 16 17 18 A A A Frequencies -- 989.4009 1013.0469 1020.1677 Red. masses -- 1.0830 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2426 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.07 -0.04 0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.01 0.00 3 6 0.01 0.02 -0.03 0.07 0.04 0.01 0.07 -0.01 0.00 4 6 -0.01 0.02 -0.03 0.07 -0.04 -0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 0.01 0.00 6 6 0.01 0.02 0.03 0.07 0.04 -0.01 -0.07 0.01 0.00 7 1 0.16 0.17 -0.16 -0.37 -0.15 0.03 0.33 0.07 0.03 8 1 0.00 -0.27 0.00 0.20 0.00 0.01 0.00 -0.01 0.00 9 1 0.00 -0.27 0.00 0.20 0.00 -0.01 0.00 0.01 0.00 10 1 0.24 -0.27 0.01 -0.25 0.01 -0.01 0.36 -0.01 -0.01 11 1 -0.16 0.17 -0.16 -0.37 0.15 -0.03 0.33 -0.07 -0.03 12 1 -0.24 -0.27 0.01 -0.25 -0.01 0.01 0.36 0.01 0.01 13 1 -0.16 0.17 0.16 -0.37 0.15 0.03 -0.33 0.07 -0.03 14 1 0.24 -0.27 -0.01 -0.25 0.01 0.01 -0.36 0.01 -0.01 15 1 -0.24 -0.27 -0.01 -0.25 -0.01 -0.01 -0.36 -0.01 0.01 16 1 0.16 0.17 0.16 -0.37 -0.15 -0.03 -0.33 -0.07 0.03 19 20 21 A A A Frequencies -- 1037.4144 1040.7514 1080.0378 Red. masses -- 1.4364 1.4135 1.3459 Frc consts -- 0.9108 0.9021 0.9250 IR Inten -- 0.1735 42.6366 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.02 0.01 0.08 0.03 -0.01 -0.08 0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 -0.01 -0.03 0.00 -0.05 3 6 -0.01 -0.09 0.02 0.01 -0.08 0.03 -0.01 0.08 0.01 4 6 0.01 -0.09 0.02 0.01 0.08 -0.03 0.01 0.08 0.01 5 6 0.05 0.00 0.00 -0.06 0.00 0.01 0.03 0.00 -0.05 6 6 0.01 0.09 0.02 0.01 -0.08 -0.03 0.01 -0.08 0.01 7 1 0.11 0.25 -0.21 -0.13 0.18 -0.20 -0.13 -0.16 0.10 8 1 0.34 0.00 0.07 0.45 0.00 0.09 0.42 0.00 0.03 9 1 -0.34 0.00 0.07 0.45 0.00 -0.09 -0.43 0.00 0.03 10 1 -0.24 -0.08 0.00 0.20 0.07 -0.01 -0.31 0.03 0.03 11 1 -0.11 0.25 -0.21 -0.13 -0.18 0.20 0.13 -0.16 0.10 12 1 0.24 -0.08 0.00 0.20 -0.07 0.01 0.31 0.03 0.03 13 1 0.11 -0.25 -0.21 -0.13 -0.18 -0.20 -0.13 0.16 0.10 14 1 0.24 0.08 0.00 0.20 0.07 0.01 0.31 -0.03 0.03 15 1 -0.24 0.08 0.00 0.20 -0.07 -0.01 -0.31 -0.03 0.03 16 1 -0.11 -0.25 -0.21 -0.13 0.18 0.20 0.13 0.16 0.10 22 23 24 A A A Frequencies -- 1081.2985 1284.8459 1286.6869 Red. masses -- 1.3312 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2340 0.8669 0.2277 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 0.05 0.03 0.04 -0.09 2 6 0.00 0.00 0.01 0.00 0.09 0.00 -0.05 0.00 0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 0.03 -0.04 -0.09 4 6 0.04 0.08 0.00 0.01 -0.04 -0.05 0.03 0.04 0.09 5 6 0.00 0.00 -0.01 0.00 0.09 0.00 -0.05 0.00 -0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 0.03 -0.04 0.09 7 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02 8 1 -0.28 0.00 -0.03 0.00 0.56 0.00 -0.06 0.00 0.18 9 1 -0.28 0.00 0.03 0.00 0.56 0.00 -0.06 0.00 -0.18 10 1 -0.37 0.09 0.02 0.18 -0.21 0.04 0.04 -0.43 0.07 11 1 0.06 -0.18 0.16 0.06 -0.07 0.06 -0.12 0.02 0.02 12 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 0.04 0.43 -0.07 13 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 -0.12 0.02 -0.02 14 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 0.04 -0.43 -0.07 15 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 0.04 0.43 0.07 16 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 -0.12 -0.02 0.02 25 26 27 A A A Frequencies -- 1293.9515 1305.2591 1447.7166 Red. masses -- 2.0195 1.2586 1.3209 Frc consts -- 1.9922 1.2634 1.6311 IR Inten -- 0.5667 0.0000 4.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.09 -0.02 -0.04 0.05 0.01 -0.01 -0.03 2 6 -0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.02 -0.02 -0.09 0.02 -0.04 -0.05 -0.01 -0.01 0.03 4 6 -0.02 -0.02 -0.09 0.02 0.04 0.05 0.01 -0.01 0.03 5 6 0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 -0.02 0.02 -0.09 -0.02 0.04 -0.05 -0.01 -0.01 -0.03 7 1 -0.09 -0.04 0.01 0.01 -0.03 0.05 -0.06 -0.20 0.27 8 1 -0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 -0.16 0.41 -0.06 -0.04 0.19 -0.05 -0.02 -0.20 -0.03 11 1 0.09 -0.04 0.01 0.01 0.03 -0.05 0.06 -0.20 0.27 12 1 0.16 0.41 -0.06 -0.04 -0.19 0.05 0.02 -0.20 -0.03 13 1 -0.09 0.04 0.01 -0.01 -0.03 -0.05 0.06 -0.20 -0.27 14 1 0.16 -0.41 -0.06 0.04 -0.19 -0.05 -0.02 -0.20 0.03 15 1 -0.16 -0.41 -0.06 0.04 0.19 0.05 0.02 -0.20 0.03 16 1 0.09 0.04 0.01 -0.01 0.03 0.05 -0.06 -0.20 -0.27 28 29 30 A A A Frequencies -- 1460.1357 1542.4923 1556.7188 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3410 5.4703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 -0.07 0.04 -0.01 -0.06 0.04 2 6 0.00 0.08 0.00 0.02 0.00 -0.04 0.02 0.00 -0.03 3 6 0.01 0.01 0.02 -0.01 0.07 0.04 -0.01 0.06 0.04 4 6 0.01 -0.01 -0.02 -0.01 -0.07 -0.04 0.01 0.06 0.04 5 6 0.00 -0.08 0.00 0.02 0.00 0.04 -0.02 0.00 -0.03 6 6 -0.01 -0.01 0.02 -0.01 0.07 -0.04 0.01 -0.06 0.04 7 1 -0.03 -0.19 0.31 0.03 0.16 -0.34 0.02 0.16 -0.33 8 1 0.00 -0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 9 1 0.00 0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 0.05 0.28 0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06 11 1 -0.03 0.19 -0.31 0.03 -0.16 0.34 -0.02 0.16 -0.33 12 1 0.05 -0.28 -0.03 -0.05 0.31 0.07 -0.07 0.31 0.06 13 1 0.03 -0.20 -0.31 0.03 -0.16 -0.34 0.02 -0.16 -0.33 14 1 -0.05 -0.28 0.03 -0.05 -0.31 0.07 -0.07 -0.31 0.06 15 1 -0.05 0.28 -0.03 -0.05 0.31 -0.07 0.07 -0.31 0.06 16 1 0.03 0.20 0.31 0.03 0.16 0.34 -0.02 -0.16 -0.33 31 32 33 A A A Frequencies -- 1575.2142 1639.2736 3134.9660 Red. masses -- 1.8792 3.4706 1.0843 Frc consts -- 2.7473 5.4949 6.2788 IR Inten -- 0.2023 0.0000 8.5657 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.03 0.02 0.14 -0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 0.06 3 6 -0.01 -0.09 -0.03 -0.02 0.14 0.04 0.00 0.01 0.00 4 6 0.01 -0.09 -0.03 -0.02 -0.14 -0.04 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 -0.06 6 6 -0.01 -0.09 0.03 0.02 -0.14 0.04 0.00 0.01 0.00 7 1 -0.05 0.05 -0.26 0.01 0.01 0.20 -0.02 0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.12 0.00 0.67 10 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 0.03 11 1 0.05 0.05 -0.26 0.01 -0.01 -0.20 -0.02 -0.10 -0.06 12 1 -0.09 0.33 0.06 0.02 -0.29 -0.09 0.00 0.00 -0.03 13 1 0.05 0.05 0.26 -0.01 0.01 -0.20 -0.02 -0.10 0.06 14 1 0.09 0.33 -0.06 -0.02 -0.29 0.09 0.00 0.00 -0.03 15 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 0.03 16 1 -0.05 0.05 0.26 -0.01 -0.01 0.20 -0.02 0.10 -0.06 34 35 36 A A A Frequencies -- 3138.1711 3147.7949 3151.7698 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2990 6.1780 6.2128 IR Inten -- 33.3441 0.0000 10.7343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 2 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 4 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 5 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 7 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 8 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 9 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 10 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 11 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 12 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 13 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 14 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 15 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 16 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 37 38 39 A A A Frequencies -- 3157.2676 3162.8979 3226.1203 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2456 6.8469 IR Inten -- 31.5544 5.2529 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 4 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 7 1 -0.07 0.29 0.17 0.06 -0.28 -0.17 0.08 -0.33 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 0.00 10 1 0.00 0.02 -0.37 0.01 -0.02 0.36 0.00 -0.03 0.31 11 1 0.07 0.29 0.17 -0.06 -0.28 -0.17 0.08 0.33 0.19 12 1 0.00 0.02 -0.37 -0.01 -0.02 0.36 0.00 0.03 -0.31 13 1 0.07 0.29 -0.17 0.06 0.28 -0.17 -0.08 -0.33 0.19 14 1 0.00 0.02 0.37 -0.01 0.02 0.36 0.00 0.03 0.31 15 1 0.00 0.02 0.37 0.01 0.02 0.36 0.00 -0.03 -0.31 16 1 -0.07 0.29 -0.17 -0.06 0.28 -0.17 -0.08 0.33 -0.19 40 41 42 A A A Frequencies -- 3227.2149 3237.4348 3241.2095 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8457 6.8843 6.8972 IR Inten -- 1.2065 14.5818 48.4615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.07 -0.30 -0.17 8 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 9 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 10 1 0.00 -0.03 0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.07 -0.30 -0.17 12 1 0.00 0.03 -0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.07 0.30 -0.17 14 1 0.00 -0.03 -0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.07 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.27298 505.93787 791.43930 X 1.00000 0.00000 -0.00003 Y 0.00000 1.00000 0.00001 Z 0.00003 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17119 0.10944 Rotational constants (GHZ): 4.44219 3.56712 2.28033 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.2 (Joules/Mol) 88.32270 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.03 376.53 488.18 553.77 577.80 (Kelvin) 581.21 628.93 1075.45 1107.03 1126.82 1196.61 1244.40 1382.19 1412.73 1423.53 1457.55 1467.79 1492.61 1497.41 1553.93 1555.75 1848.60 1851.25 1861.71 1877.97 2082.94 2100.81 2219.30 2239.77 2266.38 2358.55 4510.51 4515.12 4528.97 4534.69 4542.60 4550.70 4641.66 4643.24 4657.94 4663.37 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111342 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431752 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 77.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.557 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.611749D-51 -51.213427 -117.923273 Total V=0 0.336889D+14 13.527487 31.148189 Vib (Bot) 0.144965D-63 -63.838737 -146.994124 Vib (Bot) 1 0.150179D+01 0.176609 0.406657 Vib (Bot) 2 0.741568D+00 -0.129849 -0.298989 Vib (Bot) 3 0.547493D+00 -0.261621 -0.602406 Vib (Bot) 4 0.468151D+00 -0.329614 -0.758965 Vib (Bot) 5 0.443307D+00 -0.353295 -0.813492 Vib (Bot) 6 0.439935D+00 -0.356612 -0.821129 Vib (Bot) 7 0.396369D+00 -0.401900 -0.925409 Vib (V=0) 0.798319D+01 0.902176 2.077338 Vib (V=0) 1 0.208284D+01 0.318655 0.733731 Vib (V=0) 2 0.139438D+01 0.144382 0.332453 Vib (V=0) 3 0.124145D+01 0.093929 0.216280 Vib (V=0) 4 0.118496D+01 0.073702 0.169706 Vib (V=0) 5 0.116822D+01 0.067526 0.155483 Vib (V=0) 6 0.116599D+01 0.066695 0.153570 Vib (V=0) 7 0.113805D+01 0.056162 0.129317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144382D+06 5.159513 11.880217 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004245 -0.000001067 -0.000002156 2 6 -0.000007381 -0.000000107 0.000007487 3 6 -0.000004212 0.000001139 -0.000002200 4 6 0.000004189 0.000001156 -0.000002213 5 6 0.000007376 -0.000000143 0.000007512 6 6 0.000004275 -0.000001028 -0.000002168 7 1 0.000000167 0.000006010 -0.000002904 8 1 0.000001532 0.000000006 -0.000008516 9 1 -0.000001526 0.000000002 -0.000008512 10 1 0.000001487 0.000000558 0.000005597 11 1 -0.000000179 0.000006014 -0.000002902 12 1 -0.000001488 0.000000564 0.000005602 13 1 0.000000161 -0.000005995 -0.000002880 14 1 -0.000001504 -0.000000550 0.000005583 15 1 0.000001488 -0.000000564 0.000005573 16 1 -0.000000140 -0.000005995 -0.000002904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008516 RMS 0.000004030 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008654 RMS 0.000002973 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 --- -0.03655 0.00233 0.00719 0.00820 0.01311 Eigenvalues --- 0.01481 0.02386 0.02474 0.02989 0.03104 Eigenvalues --- 0.03792 0.03889 0.04163 0.04843 0.05283 Eigenvalues --- 0.05328 0.05484 0.05492 0.05598 0.05862 Eigenvalues --- 0.06505 0.06971 0.07567 0.10574 0.10823 Eigenvalues --- 0.12097 0.13133 0.17792 0.34705 0.34948 Eigenvalues --- 0.35540 0.35676 0.35874 0.36079 0.36100 Eigenvalues --- 0.36142 0.36165 0.36386 0.37920 0.43334 Eigenvalues --- 0.43573 0.51523 Eigenvectors required to have negative eigenvalues: R2 R7 D34 D6 D41 1 0.57599 -0.57599 -0.11797 0.11797 -0.11797 D21 D38 D5 D33 D18 1 0.11797 -0.11570 0.11570 -0.11570 0.11570 Angle between quadratic step and forces= 66.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005147 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 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16994 0.00001 0.00000 0.00029 0.00029 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16993 0.00001 0.00000 0.00029 0.00029 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A7 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 D1 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D4 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D5 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59399 D6 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09412 D9 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 -1.12033 0.00000 0.00000 -0.00004 -0.00004 -1.12038 D17 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D18 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59399 D19 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D20 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D21 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D24 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D25 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D26 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D31 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D32 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59399 D34 2.92344 0.00000 0.00000 0.00002 0.00002 2.92347 D35 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D36 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D37 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D38 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59399 D39 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D40 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D41 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D42 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000145 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-2.675124D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4955 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7244 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9392 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9538 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5081 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2701 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1459 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4956 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7244 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9392 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9537 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5082 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4956 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5081 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9538 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9392 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7244 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2701 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4956 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5081 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9538 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9392 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7244 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1903 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2704 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6668 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2061 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0382 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5011 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9846 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8914 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8912 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1241 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0001 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9848 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0001 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1238 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1904 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6669 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0382 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2703 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2062 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5011 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9848 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8912 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8914 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1239 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0001 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9847 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0001 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.124 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1903 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2704 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0383 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5011 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6668 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2061 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1903 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0382 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6669 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2703 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5011 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2062 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|6-31G(d)|C6H10|SG2613|29-Oc t-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||boat_reopt||0,1|C,-1.1033159376,-1.2201294746,-0.1767163229| C,-1.4284614316,0.000003292,0.4120568247|C,-1.10330016,1.2201459812,-0 .1766868869|C,1.1033342124,1.2201325209,-0.1766300564|C,1.428450857,-0 .0000149174,0.4121284194|C,1.1033190445,-1.2201427735,-0.1766624335|H, -1.3284738654,-2.147058282,0.3444860827|H,-1.6149723169,-0.0000084545, 1.4871353546|H,1.6149082614,-0.000030326,1.487216185|H,1.1129840597,-1 .3002069339,-1.2605180012|H,1.3284402538,-2.147075319,0.3445492165|H,- 1.1129288278,-1.3001956285,-1.2605722162|H,-1.3284471588,2.1470652659, 0.344537169|H,-1.1129111617,1.3002379192,-1.2605408947|H,1.1130015362, 1.3002259677,-1.2604834196|H,1.3284659448,2.1470483026,0.3446068793||V ersion=EM64W-G09RevD.01|State=1-A|HF=-234.5430931|RMSD=2.027e-009|RMSF =4.030e-006|ZeroPoint=0.1407512|Thermal=0.1470855|Dipole=0.0000006,-0. 0000004,-0.024124|DipoleDeriv=0.085831,0.0090654,-0.0601218,-0.0200507 ,0.06877,-0.0417387,0.1273142,-0.0283468,0.0897664,-0.4489509,0.000002 6,0.021389,0.0000048,-0.0535593,-0.0000025,-0.2146407,-0.0000008,0.136 2184,0.0858313,-0.0090643,-0.0601214,0.0200477,0.0687679,0.0417388,0.1 273148,0.0283442,0.0897678,0.0858345,0.0090623,0.0601218,-0.0200499,0. 068768,0.0417371,-0.1273148,0.0283468,0.0897644,-0.4489606,0.0000029,- 0.0214181,-0.0000006,-0.0535597,-0.0000024,0.2146116,-0.0000042,0.1362 281,0.0858354,-0.0090644,0.0601211,0.0200529,0.0687702,-0.0417383,-0.1 273146,-0.0283452,0.0897629,0.0301407,-0.0937513,0.0208451,-0.0478781, -0.0700662,0.0406742,0.0115609,0.0526177,0.0142204,0.1224129,-0.000000 8,0.0156322,-0.0000018,0.0265168,0.0000019,0.0977255,0.0000013,-0.1364 744,0.1224186,-0.0000004,-0.0156193,0.0000007,0.0265168,0.0000023,-0.0 977127,0.0000028,-0.13648,0.0472947,0.0380483,-0.010915,0.0161597,0.01 4818,0.0178422,0.0169164,-0.0271495,-0.1038571,0.0301439,0.0937476,-0. 0208438,0.047875,-0.0700681,0.0406767,-0.0115593,0.0526222,0.0142191,0 .0472945,-0.0380475,0.0109226,-0.016161,0.0148187,0.017841,-0.0169093, -0.0271513,-0.1038573,0.0301425,0.0937496,0.0208469,0.0478766,-0.07006 55,-0.0406764,0.0115613,-0.0526196,0.0142184,0.0472951,0.0380467,0.010 9235,0.016161,0.0148178,-0.0178383,-0.0169084,0.0271544,-0.103857,0.04 72942,-0.0380486,-0.0109161,-0.0161606,0.0148184,-0.0178389,0.0169164, 0.0271524,-0.1038566,0.0301423,-0.0937481,-0.0208467,-0.0478758,-0.070 0638,-0.0406788,-0.0115612,-0.0526245,0.0142165|Polar=72.8017588,0.000 0562,80.9646276,0.0004444,0.0003287,55.2451479|PG=C01 [X(C6H10)]|NImag =1||0.07473186,0.03080859,0.69623454,-0.06105231,0.01701809,0.64174266 ,-0.05351448,0.05620160,0.03835177,0.20272216,-0.00154061,-0.29582441, -0.09389288,0.00000470,0.68864285,0.03781135,-0.11954488,-0.16758042,- 0.12439617,0.00000114,0.65080651,0.04437334,-0.02645501,-0.01760014,-0 .05351525,0.00153651,0.03781290,0.07473144,0.02645413,-0.05881206,0.00 063041,-0.05620570,-0.29582896,0.11954140,-0.03079939,0.69623652,-0.01 759947,-0.00063209,0.01808480,0.03835162,0.09388950,-0.16757528,-0.061 05368,-0.01701620,0.64174173,-0.04221423,0.02894482,0.01342824,-0.0197 7129,-0.07026381,0.00199746,0.07603695,0.03271151,-0.01710340,0.074725 83,0.02894543,-0.01861665,-0.00560338,0.00137930,0.02850189,-0.0021600 5,-0.03271320,-0.03034509,0.00616443,0.03080783,0.69623575,-0.01342989 ,0.00560426,0.00538250,0.00023167,-0.01366268,-0.00074029,0.01710839,0 .00616583,-0.01856661,0.06102445,-0.01701557,0.64174785,-0.01977123,0. 00137911,-0.00023262,-0.01970593,-0.00000018,-0.00602194,-0.01977030,- 0.00137852,-0.00023281,-0.05351084,0.05619661,-0.03834466,0.20270966,- 0.07026448,0.02850141,0.01365992,-0.00000042,-0.06637913,-0.00000083,0 .07026516,0.02850092,-0.01365914,-0.00154422,-0.29582995,0.09388966,0. 00000127,0.68864287,-0.00200021,0.00216082,-0.00073996,0.00602072,-0.0 0000099,0.00655015,-0.00199841,-0.00216003,-0.00074039,-0.03780571,0.1 1954460,-0.16757874,0.12437393,-0.00000041,0.65081876,0.07603708,-0.03 271234,-0.01710437,-0.01977046,0.07026432,0.00199917,-0.04221493,-0.02 894484,0.01342755,0.04437163,-0.02645540,0.01760084,-0.05351144,0.0015 4227,-0.03780725,0.07472502,0.03271138,-0.03034478,-0.00616453,-0.0013 7865,0.02850065,0.00216073,-0.02894480,-0.01861593,0.00560260,0.026453 72,-0.05881210,-0.00063106,-0.05619849,-0.29582339,-0.11954738,-0.0308 0202,0.69623523,0.01710907,-0.00616629,-0.01856693,0.00023182,0.013663 38,-0.00073989,-0.01343068,-0.00560466,0.00538249,0.01760148,0.0006288 3,0.01808657,-0.03834741,-0.09389255,-0.16758439,0.06102460,0.01701604 ,0.64174856,-0.03986904,-0.06015143,0.03437268,0.00376177,0.01389186,- 0.00565407,0.00197180,-0.00045700,0.00331737,0.00244579,-0.00208888,0. 00016997,-0.00000086,0.00294343,0.00083693,-0.00658314,-0.00776290,0.0 0283931,0.04209281,-0.04831684,-0.26066152,0.11671301,-0.00831787,-0.0 1855601,0.01642025,0.00221491,-0.00332350,-0.00415012,0.00019805,0.000 32180,-0.00012776,-0.00014965,-0.00010082,-0.00006974,0.00082211,0.000 20941,-0.00009213,0.05285630,0.27676567,0.03363626,0.11828596,-0.12609 891,-0.00469035,-0.01203254,0.00925938,0.00061321,-0.00280997,-0.00017 628,0.00129500,-0.00076930,0.00001569,-0.00009573,0.00132730,0.0003803 6,-0.00215264,-0.00226395,-0.00042690,-0.03457474,-0.12654029,0.125185 18,0.00171251,0.00083444,0.00851778,-0.04745696,-0.00000058,0.04155170 ,0.00171241,-0.00083466,0.00851811,0.00104332,-0.00045003,-0.00067124, 0.00132023,0.,-0.00062407,0.00104332,0.00045003,-0.00067123,-0.0041794 8,0.00028777,-0.00126201,0.03660762,0.00294378,0.00143629,-0.03063510, -0.00000068,-0.05836282,0.00000285,-0.00294383,0.00143564,0.03063531,- 0.00030331,0.00037980,-0.00021506,-0.00000001,-0.00036613,0.,0.0003033 1,0.00037978,0.00021508,-0.00048398,0.00115749,0.00029043,0.00000085,0 .06150783,0.00135563,0.00106843,-0.01245592,0.05056891,0.00000278,-0.3 1631887,0.00135554,-0.00106812,-0.01245521,-0.00010543,0.00015921,-0.0 0007855,0.00022587,0.,-0.00047273,-0.00010543,-0.00015920,-0.00007855, -0.00111793,-0.00011864,0.00102121,-0.05614237,-0.00000296,0.33801569, 0.00104327,-0.00045004,0.00067129,0.00132024,0.,0.00062420,0.00104324, 0.00045000,0.00067130,0.00171308,0.00083472,-0.00851709,-0.04745215,0. 00000056,-0.04153832,0.00171302,-0.00083454,-0.00851755,-0.00016021,0. 00004349,-0.00000879,-0.00103762,0.,-0.00013983,0.03660164,-0.00030333 ,0.00037980,0.00021506,-0.00000001,-0.00036613,0.,0.00030332,0.0003797 9,-0.00021506,0.00294227,0.00143553,0.03063560,0.00000061,-0.05836269, 0.00000368,-0.00294224,0.00143637,-0.03063516,-0.00000216,-0.00004195, 0.00001996,0.,0.00011361,0.,-0.00000060,0.06150773,0.00010547,-0.00015 923,-0.00007851,-0.00022581,0.,-0.00047271,0.00010549,0.00015924,-0.00 007852,-0.00135486,-0.00106805,-0.01245564,-0.05055555,0.00000372,-0.3 1632349,-0.00135492,0.00106844,-0.01245643,-0.00010003,-0.00005278,-0. 00001638,0.00013978,0.,0.00034359,0.05612743,-0.00000400,0.33802128,-0 .01637072,0.00417174,0.00991418,0.00085133,-0.00751441,-0.00071638,0.0 0446281,0.00393849,-0.00197955,-0.00870602,0.00413997,-0.00103548,0.00 023425,-0.01166984,-0.01151794,-0.01974969,0.00890429,0.00864530,-0.00 073882,-0.00012714,-0.00003809,0.00031522,-0.00023875,0.00006088,0.006 55221,-0.00254493,-0.00245033,0.03360902,0.00105328,-0.00038210,-0.000 66585,0.00006296,0.00081182,-0.00010592,-0.00051662,-0.00028130,0.0000 9086,0.00012870,0.00126888,-0.00041344,0.00059161,0.00340341,-0.029733 43,0.00029788,-0.06010570,-0.01578271,0.00004550,0.00008683,0.00010158 ,-0.00002931,-0.00001478,0.00004052,-0.00132174,-0.00436267,-0.0022328 5,0.00122206,0.05441630,-0.00039311,-0.00006219,-0.00201458,-0.0001556 3,0.00013690,0.00070245,-0.00009286,-0.00017721,-0.00019638,-0.0000837 2,0.00127355,0.00102711,-0.00018221,0.00066941,-0.01230767,-0.00298089 ,-0.01779122,-0.33791790,0.00002181,-0.00013649,0.00024843,0.00020814, 0.00015953,0.00017070,-0.00073561,-0.00232568,0.00057453,0.00441664,0. 02157902,0.35748598,-0.00658305,0.00776311,-0.00283961,-0.00000086,-0. 00294351,-0.00083695,0.00244590,0.00208890,-0.00016985,0.00197196,0.00 045707,-0.00331733,0.00376119,-0.01389158,0.00565398,-0.03986451,0.060 14309,-0.03436683,0.00072778,-0.00022358,0.00045259,-0.00016022,0.0000 0216,0.00010002,-0.00417960,0.00048402,0.00111767,0.00067831,-0.000932 35,0.00049990,0.04208827,-0.00082204,0.00020934,-0.00009211,0.00014964 ,-0.00010079,-0.00006972,-0.00019807,0.00032178,-0.00012777,-0.0022147 6,-0.00332347,-0.00415020,0.00831678,-0.01855593,0.01642055,0.04830856 ,-0.26066330,0.11671547,0.00022360,0.00064952,-0.00006902,-0.00004348, -0.00004195,-0.00005279,-0.00028770,0.00115748,-0.00011867,-0.00107021 ,0.00452936,-0.00259438,-0.05284738,0.27676742,0.00215231,-0.00226361, -0.00042692,0.00009573,0.00132715,0.00038033,-0.00129490,-0.00076918,0 .00001561,-0.00061314,-0.00280994,-0.00017647,0.00468995,-0.01203331,0 .00925991,-0.03363047,0.11828897,-0.12610182,-0.00045259,-0.00006901,0 .00043918,0.00000878,0.00001996,-0.00001637,0.00126177,0.00029046,0.00 102133,-0.00669646,0.02581824,-0.01093145,0.03456898,-0.12654297,0.125 18807,-0.01974961,-0.00890399,-0.00862985,0.00023379,0.01166989,0.0115 1817,-0.00870618,-0.00413989,0.00103499,0.00446268,-0.00393854,0.00197 977,0.00085137,0.00751441,0.00071640,-0.01637033,-0.00417152,-0.009914 93,0.00067803,0.00107040,0.00669734,0.00655209,0.00254491,0.00245060,0 .00031523,0.00023874,-0.00006086,-0.00091012,-0.00036440,-0.00100962,- 0.00073880,0.00012716,0.00003805,0.03360955,-0.00029766,-0.06010567,-0 .01578305,-0.00059013,0.00340324,-0.02973359,-0.00012859,0.00126896,-0 .00041347,0.00051657,-0.00028125,0.00009086,-0.00006296,0.00081173,-0. 00010593,-0.00105302,-0.00038201,-0.00066583,0.00093114,0.00452938,0.0 2581818,0.00132171,-0.00436273,-0.00223281,0.00002930,-0.00001478,0.00 004053,0.00036435,0.00084720,0.00001625,-0.00004549,0.00008683,0.00010 158,-0.00122275,0.05441640,0.00299619,-0.01779222,-0.33791809,0.000182 82,0.00066996,-0.01230702,0.00008327,0.00127333,0.00102714,0.00009309, -0.00017739,-0.00019627,0.00015563,0.00013726,0.00070249,0.00039249,-0 .00006243,-0.00201501,-0.00049936,-0.00259435,-0.01093120,0.00073586,- 0.00232556,0.00057469,-0.00020813,0.00015954,0.00017068,0.00100938,0.0 0001627,0.00213139,-0.00002186,-0.00013648,0.00024842,-0.00443215,0.02 157959,0.35748543,0.00197175,0.00045686,0.00331745,0.00376169,-0.01389 204,-0.00565462,-0.03986778,0.06014804,0.03437275,-0.00658307,0.007762 91,0.00283948,-0.00000090,-0.00294346,0.00083686,0.00244583,0.00208886 ,0.00017003,0.00054484,-0.00032264,0.00025901,-0.00417947,0.00048407,- 0.00111791,-0.00016022,0.00000217,-0.00010003,-0.00031301,-0.00001987, 0.00005429,-0.00031718,-0.00001527,0.00004664,-0.00006107,0.00030323,0 .00048070,0.04209162,-0.00221498,-0.00332364,0.00415000,0.00831771,-0. 01855582,-0.01642082,0.04831345,-0.26065732,-0.11671656,-0.00082196,0. 00020927,0.00009211,0.00014964,-0.00010075,0.00006972,-0.00019811,0.00 032176,0.00012776,0.00032261,-0.00122935,-0.00079052,-0.00028767,0.001 15749,0.00011865,-0.00004348,-0.00004196,0.00005278,-0.00000803,0.0000 0091,0.00002042,-0.00001527,0.00000635,-0.00000564,0.00005863,0.000185 77,-0.00004236,-0.05285272,0.27676100,0.00061319,0.00280989,-0.0001761 0,-0.00469001,0.01203189,0.00925927,0.03363602,-0.11828948,-0.12610440 ,-0.00215264,0.00226400,-0.00042685,-0.00009574,-0.00132731,0.00038033 ,0.00129501,0.00076930,0.00001571,0.00025903,0.00079047,0.00060567,-0. 00126203,-0.00029041,0.00102120,-0.00000879,-0.00001996,-0.00001637,-0 .00025246,0.00007010,0.00007197,-0.00004666,0.00000564,0.00007104,0.00 016808,0.00049207,0.00035157,-0.03457449,0.12654424,0.12519109,-0.0087 0610,0.00413998,0.00103508,0.00023364,-0.01167009,0.01151827,-0.019749 57,0.00890373,-0.00862919,-0.01637019,0.00417199,-0.00991482,0.0008512 8,-0.00751442,0.00071620,0.00446271,0.00393842,0.00197988,-0.00006108, -0.00005863,0.00016807,0.00655204,-0.00254510,0.00245056,0.00031523,-0 .00023874,-0.00006087,-0.00116754,0.00028832,0.00005257,-0.00031302,-0 .00000803,0.00025244,0.00131393,0.00020274,-0.00086100,0.00067799,-0.0 0107052,0.00669701,0.03360965,0.00012870,0.00126894,0.00041349,0.00059 015,0.00340269,0.02973381,0.00029716,-0.06010673,0.01578974,0.00105318 ,-0.00038213,0.00066600,0.00006296,0.00081183,0.00010592,-0.00051663,- 0.00028129,-0.00009089,-0.00030324,0.00018579,-0.00049208,-0.00132187, -0.00436279,0.00223266,-0.00002930,-0.00001477,-0.00004053,0.00028832, -0.00021838,-0.00001088,-0.00001987,0.00000091,-0.00007011,-0.00020273 ,-0.00018562,-0.00071468,-0.00093107,0.00452995,-0.02581787,0.00122307 ,0.05441753,0.00008324,-0.00127334,0.00102711,0.00018284,-0.00066959,- 0.01230635,0.00299665,0.01779883,-0.33791729,0.00039250,0.00006248,-0. 00201501,0.00015563,-0.00013727,0.00070249,0.00009309,0.00017740,-0.00 019627,0.00048069,0.00004235,0.00035156,0.00073587,0.00232543,0.000574 80,-0.00020813,-0.00015954,0.00017068,-0.00005263,0.00001089,0.0001297 4,-0.00005431,-0.00002042,0.00007198,-0.00086098,0.00071466,0.00047406 ,-0.00049935,0.00259471,-0.01093173,-0.00443262,-0.02158675,0.35748444 ,0.00446278,-0.00393851,-0.00197966,0.00085142,0.00751444,-0.00071620, -0.01637077,-0.00417187,0.00991407,-0.01974979,-0.00890512,0.00864569, 0.00023438,0.01167022,-0.01151726,-0.00870608,-0.00413982,-0.00103557, -0.00031301,0.00000804,-0.00025246,0.00031522,0.00023875,0.00006088,0. 00655224,0.00254486,-0.00245024,0.00131381,-0.00020276,0.00086102,-0.0 0006104,0.00005863,-0.00016809,-0.00116754,-0.00028830,-0.00005263,-0. 00073881,0.00012715,-0.00003809,-0.00091018,-0.00036434,0.00100937,0.0 3360902,0.00051657,-0.00028126,-0.00009085,-0.00006295,0.00081174,0.00 010592,-0.00105306,-0.00038209,0.00066579,-0.00029839,-0.06010665,0.01 579016,-0.00059160,0.00340249,0.02973396,-0.00012856,0.00126896,0.0004 1350,0.00001987,0.00000091,-0.00007010,0.00002930,-0.00001477,-0.00004 053,0.00132162,-0.00436284,0.00223275,0.00020270,-0.00018555,-0.000714 68,0.00030327,0.00018579,-0.00049206,-0.00028831,-0.00021837,-0.000010 90,-0.00004549,0.00008683,-0.00010159,0.00036442,0.00084724,-0.0000163 2,-0.00122181,0.05441763,-0.00009284,0.00017720,-0.00019637,-0.0001556 4,-0.00013688,0.00070245,-0.00039314,0.00006222,-0.00201455,-0.0029802 6,0.01779885,-0.33791704,-0.00018223,-0.00066896,-0.01230692,-0.000083 74,-0.00127357,0.00102707,0.00005429,-0.00002042,0.00007197,0.00020814 ,-0.00015953,0.00017069,-0.00073553,0.00232556,0.00057464,0.00086103,0 .00071464,0.00047415,-0.00048071,0.00004236,0.00035153,0.00005256,0.00 001086,0.00012974,0.00002181,0.00013648,0.00024842,-0.00100963,-0.0000 1626,0.00213138,0.00441592,-0.02158733,0.35748492,0.00244586,-0.002088 92,-0.00016990,-0.00000082,0.00294351,-0.00083688,-0.00658311,-0.00776 294,-0.00283982,-0.03986581,-0.06014467,-0.03436976,0.00376125,0.01389 112,0.00565415,0.00197199,-0.00045705,-0.00331728,-0.00031717,0.000015 28,-0.00004666,-0.00016022,-0.00000216,0.00010002,-0.00417960,-0.00048 398,0.00111766,-0.00006104,-0.00030325,-0.00048072,0.00054487,0.000322 58,-0.00025902,-0.00031302,0.00001987,-0.00005431,0.00072777,0.0002235 5,0.00045260,-0.00073881,0.00004551,-0.00002186,0.00067834,0.00093243, 0.00049997,0.04208953,0.00019808,0.00032177,0.00012778,-0.00014965,-0. 00010079,0.00006972,0.00082206,0.00020937,0.00009217,-0.04831019,-0.26 065564,-0.11671872,-0.00831716,-0.01855588,-0.01642136,0.00221472,-0.0 0332367,0.00415015,0.00001528,0.00000635,-0.00000564,0.00004348,-0.000 04195,0.00005278,0.00028772,0.00115749,0.00011866,-0.00005862,0.000185 78,-0.00004235,-0.00032260,-0.00122935,-0.00079054,0.00000803,0.000000 91,0.00002042,-0.00022357,0.00064952,0.00006902,-0.00012715,0.00008683 ,0.00013648,0.00107044,0.00452996,0.00259478,0.05284913,0.27675931,-0. 00129488,0.00076921,0.00001564,0.00009571,-0.00132716,0.00038030,0.002 15235,0.00226358,-0.00042686,-0.03363308,-0.11829226,-0.12610824,0.004 68987,0.01203251,0.00925979,-0.00061304,0.00280987,-0.00017630,0.00004 664,0.00000564,0.00007104,0.00000879,-0.00001996,-0.00001637,0.0012617 8,-0.00029046,0.00102132,-0.00016809,0.00049206,0.00035154,-0.00025902 ,0.00079049,0.00060565,0.00025244,0.00007010,0.00007198,-0.00045260,0. 00006902,0.00043918,0.00003805,-0.00010158,0.00024842,-0.00669674,-0.0 2581772,-0.01093208,0.03457182,0.12654666,0.12519499||0.00000424,0.000 00107,0.00000216,0.00000738,0.00000011,-0.00000749,0.00000421,-0.00000 114,0.00000220,-0.00000419,-0.00000116,0.00000221,-0.00000738,0.000000 14,-0.00000751,-0.00000428,0.00000103,0.00000217,-0.00000017,-0.000006 01,0.00000290,-0.00000153,0.,0.00000852,0.00000153,0.,0.00000851,-0.00 000149,-0.00000056,-0.00000560,0.00000018,-0.00000601,0.00000290,0.000 00149,-0.00000056,-0.00000560,-0.00000016,0.00000599,0.00000288,0.0000 0150,0.00000055,-0.00000558,-0.00000149,0.00000056,-0.00000557,0.00000 014,0.00000599,0.00000290|||@ BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 29 15:24:17 2015.