Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5684. 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 15-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-10-3 boat tsopt 6-31G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- 2-10-3 boat tsopt 6-31G ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06954 1.20675 0.17871 C -1.38986 0.00059 -0.41368 C -1.07043 -1.20621 0.17796 C 1.06961 -1.20656 0.17876 C 1.38973 -0.00057 -0.41413 C 1.07051 1.20601 0.17802 H -1.27542 2.12433 -0.33992 H -1.5675 0.00099 -1.47532 H 1.56698 -0.00099 -1.47581 H 1.09694 1.28066 1.24933 H 1.27663 2.12343 -0.34081 H -1.09527 1.28138 1.25005 H -1.27655 -2.12323 -0.3416 H -1.09691 -1.28178 1.24921 H 1.09549 -1.2803 1.25017 H 1.27549 -2.12455 -0.33913 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) 2.14 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) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 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) 103.3816 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6343 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8666 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0606 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3927 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6878 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6992 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4443 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4443 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3872 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6267 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8703 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0684 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3905 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6859 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3811 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4027 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0503 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8413 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6588 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6877 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6667 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4612 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.463 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3863 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3899 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0576 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8476 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6503 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6901 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7562 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8548 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.992 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.381 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4316 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9574 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0216 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1457 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3563 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3811 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4948 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0032 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1224 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0017 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4997 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7129 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9588 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4769 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8981 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3478 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9121 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0704 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.05 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.4525 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.2863 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5933 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0958 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.2186 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0982 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.3993 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.8001 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8249 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.3909 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9841 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0345 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4095 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7567 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4243 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9998 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.868 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.951 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3751 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 -1.069537 1.206750 0.178714 2 6 0 -1.389859 0.000587 -0.413683 3 6 0 -1.070426 -1.206213 0.177958 4 6 0 1.069606 -1.206558 0.178762 5 6 0 1.389726 -0.000575 -0.414128 6 6 0 1.070509 1.206015 0.178016 7 1 0 -1.275422 2.124334 -0.339921 8 1 0 -1.567497 0.000991 -1.475322 9 1 0 1.566980 -0.000987 -1.475809 10 1 0 1.096941 1.280661 1.249333 11 1 0 1.276629 2.123430 -0.340806 12 1 0 -1.095271 1.281382 1.250048 13 1 0 -1.276553 -2.123227 -0.341599 14 1 0 -1.096909 -1.281779 1.249211 15 1 0 1.095488 -1.280297 1.250167 16 1 0 1.275493 -2.124550 -0.339132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381438 0.000000 3 C 2.412964 1.381464 0.000000 4 C 3.224902 2.803063 2.140032 0.000000 5 C 2.803047 2.779586 2.802941 1.381445 0.000000 6 C 2.140046 2.802958 3.225282 2.412573 1.381446 7 H 1.073933 2.128107 3.376798 4.106462 3.409364 8 H 2.106574 1.076398 2.106598 3.338934 3.141863 9 H 3.338757 3.141817 3.338177 2.106748 1.076376 10 H 2.417708 3.253979 3.468409 2.707975 2.119998 11 H 2.571906 3.409095 4.106617 3.376629 2.128277 12 H 1.074239 2.120193 2.708897 3.467592 3.253937 13 H 3.376734 2.128056 1.073938 2.572066 3.408806 14 H 2.709149 2.120259 1.074241 2.417707 3.254464 15 H 3.467096 3.253615 2.417913 1.074251 2.119939 16 H 4.106689 3.409673 2.571782 1.073924 2.128367 6 7 8 9 10 6 C 0.000000 7 H 2.571957 0.000000 8 H 3.338365 2.425496 0.000000 9 H 2.106768 3.726457 3.134478 0.000000 10 H 1.074240 2.977519 4.020015 3.047943 0.000000 11 H 1.073923 2.552052 3.725711 2.426042 1.808615 12 H 2.417754 1.808598 3.047956 4.020242 2.192211 13 H 4.106403 4.247562 2.425341 3.725053 4.444208 14 H 3.469045 3.762820 3.047955 4.020257 3.373288 15 H 2.707744 4.443097 4.020134 3.047932 2.560959 16 H 3.376703 4.955824 3.727123 2.426216 3.761724 11 12 13 14 15 11 H 0.000000 12 H 2.977544 0.000000 13 H 4.955081 3.762654 0.000000 14 H 4.444916 2.563161 1.808586 0.000000 15 H 3.761564 3.370701 2.978394 2.192398 0.000000 16 H 4.247980 4.443691 2.552048 2.976808 1.808601 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 1.069537 -1.206750 0.178714 2 6 0 1.389859 -0.000587 -0.413683 3 6 0 1.070426 1.206213 0.177958 4 6 0 -1.069606 1.206558 0.178762 5 6 0 -1.389726 0.000575 -0.414128 6 6 0 -1.070509 -1.206015 0.178016 7 1 0 1.275422 -2.124334 -0.339921 8 1 0 1.567497 -0.000991 -1.475322 9 1 0 -1.566980 0.000987 -1.475809 10 1 0 -1.096941 -1.280661 1.249333 11 1 0 -1.276629 -2.123430 -0.340806 12 1 0 1.095271 -1.281382 1.250048 13 1 0 1.276553 2.123227 -0.341599 14 1 0 1.096909 1.281779 1.249211 15 1 0 -1.095488 1.280297 1.250167 16 1 0 -1.275493 2.124550 -0.339132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349001 3.7586689 2.3801573 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 228.8306888219 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD-2 returned Info= 9323 IAlg= 4 N= 110 NDim= 110 NE2= 2270253 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540463223 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 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= 1.15D-04 1.70D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-07 8.00D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-10 1.92D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.90D-14 4.33D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -10.16594 Alpha occ. eigenvalues -- -10.16591 -0.80358 -0.75960 -0.69098 -0.63894 Alpha occ. eigenvalues -- -0.56783 -0.52634 -0.48258 -0.45115 -0.43955 Alpha occ. eigenvalues -- -0.39943 -0.38163 -0.37377 -0.35303 -0.34426 Alpha occ. eigenvalues -- -0.33462 -0.23462 -0.20693 Alpha virt. eigenvalues -- 0.00097 0.02219 0.09750 0.11804 0.13195 Alpha virt. eigenvalues -- 0.14516 0.14696 0.17899 0.18952 0.19804 Alpha virt. eigenvalues -- 0.20297 0.23939 0.24200 0.26939 0.33064 Alpha virt. eigenvalues -- 0.36953 0.41461 0.48178 0.50550 0.54229 Alpha virt. eigenvalues -- 0.55709 0.55981 0.57931 0.61233 0.62067 Alpha virt. eigenvalues -- 0.64043 0.64995 0.67850 0.72210 0.74156 Alpha virt. eigenvalues -- 0.78738 0.80564 0.84661 0.86292 0.88311 Alpha virt. eigenvalues -- 0.88545 0.89229 0.90479 0.91757 0.93641 Alpha virt. eigenvalues -- 0.95242 0.96987 0.99363 1.02552 1.13153 Alpha virt. eigenvalues -- 1.15347 1.22137 1.24561 1.29284 1.42463 Alpha virt. eigenvalues -- 1.52173 1.55524 1.56350 1.63380 1.66388 Alpha virt. eigenvalues -- 1.73481 1.77623 1.82351 1.86828 1.91865 Alpha virt. eigenvalues -- 1.97183 2.03273 2.05896 2.07535 2.10060 Alpha virt. eigenvalues -- 2.10199 2.17880 2.19780 2.27052 2.27201 Alpha virt. eigenvalues -- 2.32438 2.33685 2.38861 2.52125 2.53129 Alpha virt. eigenvalues -- 2.59518 2.61007 2.77418 2.82975 2.87291 Alpha virt. eigenvalues -- 2.92566 4.14228 4.27744 4.31845 4.40359 Alpha virt. eigenvalues -- 4.43180 4.54724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096502 0.575939 -0.041947 -0.025125 -0.029080 0.108838 2 C 0.575939 4.717947 0.575888 -0.029086 -0.050092 -0.029065 3 C -0.041947 0.575888 5.096580 0.108860 -0.029060 -0.025139 4 C -0.025125 -0.029086 0.108860 5.096502 0.575899 -0.041903 5 C -0.029080 -0.050092 -0.029060 0.575899 4.717899 0.575891 6 C 0.108838 -0.029065 -0.025139 -0.041903 0.575891 5.096576 7 H 0.366576 -0.025938 0.005722 0.000257 0.000409 -0.008868 8 H -0.056220 0.380608 -0.056219 0.000437 -0.001401 0.000434 9 H 0.000437 -0.001404 0.000435 -0.056218 0.380610 -0.056213 10 H -0.014687 -0.001678 0.001409 -0.009752 -0.035271 0.372687 11 H -0.008866 0.000406 0.000257 0.005720 -0.025942 0.366580 12 H 0.372688 -0.035278 -0.009725 0.001410 -0.001678 -0.014694 13 H 0.005721 -0.025942 0.366572 -0.008859 0.000407 0.000257 14 H -0.009727 -0.035260 0.372687 -0.014689 -0.001674 0.001407 15 H 0.001413 -0.001682 -0.014685 0.372684 -0.035288 -0.009750 16 H 0.000257 0.000408 -0.008877 0.366583 -0.025937 0.005720 7 8 9 10 11 12 1 C 0.366576 -0.056220 0.000437 -0.014687 -0.008866 0.372688 2 C -0.025938 0.380608 -0.001404 -0.001678 0.000406 -0.035278 3 C 0.005722 -0.056219 0.000435 0.001409 0.000257 -0.009725 4 C 0.000257 0.000437 -0.056218 -0.009752 0.005720 0.001410 5 C 0.000409 -0.001401 0.380610 -0.035271 -0.025942 -0.001678 6 C -0.008868 0.000434 -0.056213 0.372687 0.366580 -0.014694 7 H 0.567310 -0.007532 0.000077 0.001114 -0.002166 -0.042046 8 H -0.007532 0.619730 -0.000457 -0.000072 0.000077 0.006187 9 H 0.000077 -0.000457 0.619669 0.006185 -0.007519 -0.000072 10 H 0.001114 -0.000072 0.006185 0.574869 -0.042040 -0.005137 11 H -0.002166 0.000077 -0.007519 -0.042040 0.567289 0.001114 12 H -0.042046 0.006187 -0.000072 -0.005137 0.001114 0.574888 13 H -0.000240 -0.007535 0.000078 -0.000011 -0.000002 -0.000054 14 H -0.000054 0.006185 -0.000072 -0.000226 -0.000011 0.005316 15 H -0.000011 -0.000072 0.006187 0.005335 -0.000053 -0.000226 16 H -0.000002 0.000076 -0.007516 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005721 -0.009727 0.001413 0.000257 2 C -0.025942 -0.035260 -0.001682 0.000408 3 C 0.366572 0.372687 -0.014685 -0.008877 4 C -0.008859 -0.014689 0.372684 0.366583 5 C 0.000407 -0.001674 -0.035288 -0.025937 6 C 0.000257 0.001407 -0.009750 0.005720 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007535 0.006185 -0.000072 0.000076 9 H 0.000078 -0.000072 0.006187 -0.007516 10 H -0.000011 -0.000226 0.005335 -0.000054 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000054 0.005316 -0.000226 -0.000011 13 H 0.567329 -0.042046 0.001116 -0.002166 14 H -0.042046 0.574848 -0.005135 0.001112 15 H 0.001116 -0.005135 0.574908 -0.042041 16 H -0.002166 0.001112 -0.042041 0.567278 Mulliken charges: 1 1 C -0.342719 2 C -0.015772 3 C -0.342759 4 C -0.342720 5 C -0.015690 6 C -0.342757 7 H 0.145390 8 H 0.115774 9 H 0.115793 10 H 0.147326 11 H 0.145395 12 H 0.147316 13 H 0.145376 14 H 0.147339 15 H 0.147300 16 H 0.145408 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050013 2 C 0.100002 3 C -0.050044 4 C -0.050012 5 C 0.100103 6 C -0.050036 APT charges: 1 1 C -0.861317 2 C -0.425385 3 C -0.861435 4 C -0.861224 5 C -0.425320 6 C -0.861261 7 H 0.496130 8 H 0.400108 9 H 0.400095 10 H 0.377771 11 H 0.496139 12 H 0.377800 13 H 0.496031 14 H 0.377992 15 H 0.377631 16 H 0.496245 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012613 2 C -0.025277 3 C 0.012588 4 C 0.012651 5 C -0.025225 6 C 0.012650 Electronic spatial extent (au): = 585.5544 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 0.0000 Z= 0.0565 Tot= 0.0565 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6476 YY= -35.5365 ZZ= -35.4731 XY= 0.0016 XZ= -0.0007 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7619 YY= 2.3493 ZZ= 2.4126 XY= 0.0016 XZ= -0.0007 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= -0.0002 ZZZ= 1.1660 XYY= -0.0022 XXY= 0.0004 XXZ= -2.1652 XZZ= -0.0002 YZZ= -0.0001 YYZ= -1.5957 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3662 YYYY= -311.9816 ZZZZ= -93.7867 XXXY= 0.0097 XXXZ= -0.0049 YYYX= -0.0047 YYYZ= 0.0002 ZZZX= 0.0015 ZZZY= -0.0001 XXYY= -115.8720 XXZZ= -75.5312 YYZZ= -68.7220 XXYZ= 0.0006 YYXZ= 0.0002 ZZXY= 0.0055 N-N= 2.288306888219D+02 E-N=-1.000081159441D+03 KE= 2.325252885041D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.747 0.011 133.402 0.000 -0.001 79.728 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 0.002443603 0.002124165 -0.001134305 2 6 -0.009569515 0.000000528 0.002188743 3 6 0.002450418 -0.002128490 -0.001132086 4 6 -0.002462804 -0.002123933 -0.001129096 5 6 0.009578835 -0.000008428 0.002215291 6 6 -0.002457360 0.002126192 -0.001138310 7 1 -0.002866770 0.008255236 -0.003787493 8 1 -0.000976162 0.000004904 -0.010217884 9 1 0.000983917 -0.000002781 -0.010225422 10 1 0.000734301 0.001040977 0.008938501 11 1 0.002875053 0.008250196 -0.003801926 12 1 -0.000730948 0.001024546 0.008942087 13 1 -0.002874387 -0.008250277 -0.003790047 14 1 -0.000725600 -0.001027880 0.008938566 15 1 0.000730261 -0.001035782 0.008935451 16 1 0.002867155 -0.008249172 -0.003802070 ------------------------------------------------------------------- Cartesian Forces: Max 0.010225422 RMS 0.004873649 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012907342 RMS 0.004350108 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 --- -0.03722 0.00243 0.00759 0.00930 0.01296 Eigenvalues --- 0.01471 0.02529 0.02670 0.03208 0.03334 Eigenvalues --- 0.03976 0.04145 0.04423 0.05103 0.05430 Eigenvalues --- 0.05568 0.05590 0.05673 0.05899 0.06213 Eigenvalues --- 0.07225 0.07276 0.08449 0.10990 0.11035 Eigenvalues --- 0.12231 0.13650 0.18781 0.37727 0.37982 Eigenvalues --- 0.38206 0.38332 0.38580 0.38813 0.38867 Eigenvalues --- 0.38870 0.38883 0.39092 0.40918 0.46157 Eigenvalues --- 0.46411 0.54983 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D6 D41 1 -0.56607 0.56601 0.12130 0.12117 -0.12113 D34 D18 D5 D38 D33 1 -0.12101 0.11912 0.11901 -0.11894 -0.11885 RFO step: Lambda0=3.548593953D-10 Lambda=-4.86935735D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02833617 RMS(Int)= 0.00011061 Iteration 2 RMS(Cart)= 0.00010214 RMS(Int)= 0.00003397 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61054 0.01290 0.00000 0.02242 0.02242 2.63295 R2 4.04410 0.00643 0.00000 0.08929 0.08929 4.13339 R3 2.02944 0.00943 0.00000 0.02367 0.02367 2.05311 R4 2.03002 0.00901 0.00000 0.02285 0.02285 2.05287 R5 2.61059 0.01291 0.00000 0.02239 0.02239 2.63298 R6 2.03410 0.01024 0.00000 0.02637 0.02637 2.06046 R7 4.04407 0.00642 0.00000 0.08932 0.08932 4.13339 R8 2.02945 0.00943 0.00000 0.02366 0.02366 2.05311 R9 2.03002 0.00900 0.00000 0.02285 0.02285 2.05287 R10 2.61055 0.01290 0.00000 0.02240 0.02240 2.63295 R11 2.03004 0.00900 0.00000 0.02283 0.02283 2.05288 R12 2.02942 0.00943 0.00000 0.02368 0.02368 2.05310 R13 2.61055 0.01291 0.00000 0.02242 0.02242 2.63297 R14 2.03406 0.01025 0.00000 0.02640 0.02640 2.06045 R15 2.03002 0.00900 0.00000 0.02285 0.02285 2.05287 R16 2.02942 0.00944 0.00000 0.02368 0.02368 2.05310 A1 1.80435 0.00058 0.00000 0.00484 0.00478 1.80913 A2 2.08801 -0.00012 0.00000 0.00020 0.00010 2.08811 A3 2.07461 -0.00010 0.00000 -0.00032 -0.00032 2.07430 A4 1.76384 0.00089 0.00000 0.01440 0.01439 1.77823 A5 1.59510 -0.00046 0.00000 -0.00933 -0.00931 1.58579 A6 2.00168 -0.00033 0.00000 -0.00546 -0.00542 1.99626 A7 2.12405 0.00034 0.00000 0.00672 0.00670 2.13075 A8 2.04979 -0.00033 0.00000 -0.00484 -0.00484 2.04495 A9 2.04979 -0.00033 0.00000 -0.00484 -0.00484 2.04495 A10 1.80445 0.00057 0.00000 0.00479 0.00473 1.80917 A11 2.08788 -0.00012 0.00000 0.00023 0.00014 2.08802 A12 2.07468 -0.00009 0.00000 -0.00030 -0.00030 2.07438 A13 1.76398 0.00089 0.00000 0.01440 0.01439 1.77837 A14 1.59507 -0.00047 0.00000 -0.00942 -0.00939 1.58567 A15 2.00165 -0.00033 0.00000 -0.00544 -0.00541 1.99624 A16 1.80434 0.00058 0.00000 0.00486 0.00479 1.80913 A17 1.59528 -0.00047 0.00000 -0.00948 -0.00945 1.58582 A18 1.76366 0.00089 0.00000 0.01451 0.01451 1.77817 A19 2.07417 -0.00009 0.00000 -0.00005 -0.00005 2.07413 A20 2.08844 -0.00012 0.00000 -0.00007 -0.00016 2.08828 A21 2.00168 -0.00032 0.00000 -0.00544 -0.00541 1.99627 A22 2.12348 0.00035 0.00000 0.00705 0.00702 2.13051 A23 2.05008 -0.00033 0.00000 -0.00500 -0.00501 2.04508 A24 2.05012 -0.00033 0.00000 -0.00503 -0.00504 2.04508 A25 1.80443 0.00058 0.00000 0.00481 0.00475 1.80918 A26 1.59505 -0.00047 0.00000 -0.00940 -0.00937 1.58568 A27 1.76379 0.00089 0.00000 0.01453 0.01452 1.77831 A28 2.07428 -0.00009 0.00000 -0.00008 -0.00007 2.07421 A29 2.08829 -0.00012 0.00000 -0.00002 -0.00011 2.08818 A30 2.00172 -0.00033 0.00000 -0.00549 -0.00546 1.99626 D1 1.13021 -0.00140 0.00000 -0.01381 -0.01382 1.11639 D2 -1.63808 -0.00036 0.00000 -0.00377 -0.00377 -1.64185 D3 3.07164 0.00006 0.00000 0.00762 0.00760 3.07924 D4 0.30336 0.00109 0.00000 0.01766 0.01765 0.32100 D5 -0.60095 -0.00116 0.00000 -0.00550 -0.00549 -0.60644 D6 2.91396 -0.00012 0.00000 0.00454 0.00455 2.91851 D7 -0.00038 0.00000 0.00000 -0.00001 0.00000 -0.00038 D8 -2.09694 0.00014 0.00000 0.00199 0.00201 -2.09492 D9 2.17043 0.00047 0.00000 0.00803 0.00811 2.17853 D10 -2.17086 -0.00047 0.00000 -0.00823 -0.00830 -2.17916 D11 2.01576 -0.00034 0.00000 -0.00623 -0.00629 2.00948 D12 -0.00006 0.00000 0.00000 -0.00020 -0.00019 -0.00025 D13 2.09653 -0.00014 0.00000 -0.00223 -0.00225 2.09428 D14 -0.00003 -0.00001 0.00000 -0.00023 -0.00023 -0.00027 D15 -2.01585 0.00033 0.00000 0.00580 0.00586 -2.00999 D16 -1.12945 0.00140 0.00000 0.01358 0.01359 -1.11587 D17 -3.07106 -0.00006 0.00000 -0.00783 -0.00781 -3.07887 D18 0.60174 0.00115 0.00000 0.00514 0.00514 0.60688 D19 1.63883 0.00036 0.00000 0.00354 0.00354 1.64237 D20 -0.30278 -0.00109 0.00000 -0.01786 -0.01785 -0.32063 D21 -2.91317 0.00012 0.00000 -0.00489 -0.00490 -2.91807 D22 -0.00123 0.00001 0.00000 0.00049 0.00049 -0.00074 D23 2.09527 -0.00013 0.00000 -0.00150 -0.00152 2.09375 D24 -2.17211 -0.00046 0.00000 -0.00750 -0.00757 -2.17968 D25 2.16921 0.00048 0.00000 0.00873 0.00881 2.17802 D26 -2.01748 0.00034 0.00000 0.00675 0.00680 -2.01068 D27 -0.00167 0.00001 0.00000 0.00075 0.00075 -0.00092 D28 -2.09821 0.00014 0.00000 0.00273 0.00275 -2.09546 D29 -0.00171 0.00001 0.00000 0.00075 0.00075 -0.00096 D30 2.01410 -0.00033 0.00000 -0.00525 -0.00531 2.00879 D31 1.13098 -0.00140 0.00000 -0.01426 -0.01427 1.11671 D32 -1.63755 -0.00037 0.00000 -0.00408 -0.00408 -1.64163 D33 -0.60023 -0.00116 0.00000 -0.00588 -0.00587 -0.60611 D34 2.91442 -0.00013 0.00000 0.00430 0.00432 2.91874 D35 3.07238 0.00005 0.00000 0.00720 0.00718 3.07956 D36 0.30385 0.00109 0.00000 0.01738 0.01737 0.32122 D37 -1.13022 0.00140 0.00000 0.01403 0.01404 -1.11618 D38 0.60082 0.00116 0.00000 0.00570 0.00570 0.60652 D39 -3.07178 -0.00005 0.00000 -0.00744 -0.00742 -3.07920 D40 1.63830 0.00037 0.00000 0.00385 0.00386 1.64216 D41 -2.91385 0.00012 0.00000 -0.00447 -0.00448 -2.91833 D42 -0.30325 -0.00109 0.00000 -0.01761 -0.01760 -0.32086 Item Value Threshold Converged? Maximum Force 0.012907 0.000450 NO RMS Force 0.004350 0.000300 NO Maximum Displacement 0.078466 0.001800 NO RMS Displacement 0.028342 0.001200 NO Predicted change in Energy=-2.503371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093190 1.219401 0.177127 2 6 0 -1.422644 0.000556 -0.412077 3 6 0 -1.094084 -1.218801 0.176599 4 6 0 1.093212 -1.219321 0.177140 5 6 0 1.422583 -0.000558 -0.412273 6 6 0 1.094104 1.218712 0.176618 7 1 0 -1.316776 2.146042 -0.344154 8 1 0 -1.607343 0.000859 -1.486670 9 1 0 1.607124 -0.000859 -1.486887 10 1 0 1.110552 1.298819 1.259866 11 1 0 1.318112 2.145066 -0.344991 12 1 0 -1.109205 1.299230 1.260405 13 1 0 -1.318076 -2.144985 -0.345324 14 1 0 -1.110531 -1.299293 1.259819 15 1 0 1.109251 -1.298776 1.260447 16 1 0 1.316811 -2.146128 -0.343835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393300 0.000000 3 C 2.438202 1.393314 0.000000 4 C 3.275320 2.857413 2.187296 0.000000 5 C 2.857413 2.845227 2.857359 1.393297 0.000000 6 C 2.187294 2.857356 3.275612 2.438033 1.393309 7 H 1.086457 2.149169 3.412176 4.171985 3.480893 8 H 2.125422 1.090350 2.125434 3.398544 3.214775 9 H 3.398481 3.214764 3.398101 2.125498 1.090344 10 H 2.456647 3.301207 3.517428 2.741099 2.140512 11 H 2.635117 3.480685 4.172091 3.412081 2.149219 12 H 1.086333 2.140559 2.741413 3.516703 3.301098 13 H 3.412129 2.149125 1.086459 2.635172 3.480554 14 H 2.741595 2.140621 1.086331 2.456639 3.301405 15 H 3.516468 3.300923 2.456788 1.086335 2.140453 16 H 4.172085 3.481023 2.634995 1.086454 2.149265 6 7 8 9 10 6 C 0.000000 7 H 2.635050 0.000000 8 H 3.398162 2.447771 0.000000 9 H 2.125510 3.803184 3.214467 0.000000 10 H 1.086331 3.030279 4.076165 3.079026 0.000000 11 H 1.086456 2.634889 3.802544 2.447947 1.826138 12 H 2.456755 1.826139 3.079014 4.076308 2.219757 13 H 4.171989 4.291027 2.447651 3.802267 4.509396 14 H 3.517683 3.805995 3.079029 4.076270 3.418099 15 H 2.740924 4.508561 4.076222 3.079011 2.597595 16 H 3.412128 5.035723 3.803459 2.448066 3.805530 11 12 13 14 15 11 H 0.000000 12 H 3.030610 0.000000 13 H 5.035278 3.805865 0.000000 14 H 4.509693 2.598524 1.826130 0.000000 15 H 3.805404 3.416311 3.030921 2.219782 0.000000 16 H 4.291194 4.508839 2.634887 3.029987 1.826145 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 1.093296 -1.219305 0.177400 2 6 0 1.422640 -0.000431 -0.411805 3 6 0 1.093970 1.218897 0.176871 4 6 0 -1.093326 1.219221 0.177412 5 6 0 -1.422587 0.000428 -0.412001 6 6 0 -1.093999 -1.218812 0.176890 7 1 0 1.316965 -2.145926 -0.343882 8 1 0 1.607339 -0.000717 -1.486398 9 1 0 -1.607128 0.000713 -1.486615 10 1 0 -1.110440 -1.298920 1.260139 11 1 0 -1.317924 -2.145186 -0.344718 12 1 0 1.109317 -1.299133 1.260677 13 1 0 1.317879 2.145101 -0.345052 14 1 0 1.110410 1.299391 1.260091 15 1 0 -1.109372 1.298675 1.260719 16 1 0 -1.317008 2.146008 -0.343562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4486807 3.6082707 2.2987843 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 225.6919548948 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: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-10-3 boat tsopt 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000010 -0.000045 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543044765 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 -0.000319043 0.000024750 -0.000237697 2 6 -0.000830294 -0.000002026 0.000413519 3 6 -0.000317888 -0.000024059 -0.000238780 4 6 0.000314049 -0.000025571 -0.000237800 5 6 0.000833413 0.000000974 0.000426216 6 6 0.000313415 0.000024847 -0.000239328 7 1 -0.000251813 0.000382446 -0.000107540 8 1 0.000039963 0.000000493 -0.000527153 9 1 -0.000035318 -0.000000325 -0.000527458 10 1 0.000019505 0.000058850 0.000401127 11 1 0.000252091 0.000381185 -0.000110839 12 1 -0.000018695 0.000055092 0.000401871 13 1 -0.000253300 -0.000383912 -0.000103887 14 1 -0.000016794 -0.000051019 0.000401897 15 1 0.000020019 -0.000062484 0.000400503 16 1 0.000250691 -0.000379239 -0.000114651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833413 RMS 0.000305108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000984346 RMS 0.000248034 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 --- -0.03722 0.00243 0.00759 0.00921 0.01296 Eigenvalues --- 0.01474 0.02529 0.02670 0.03211 0.03333 Eigenvalues --- 0.03976 0.04145 0.04423 0.05103 0.05430 Eigenvalues --- 0.05568 0.05572 0.05673 0.05894 0.06213 Eigenvalues --- 0.07122 0.07275 0.08281 0.10989 0.11034 Eigenvalues --- 0.12230 0.13648 0.18739 0.37727 0.37847 Eigenvalues --- 0.38206 0.38332 0.38580 0.38813 0.38819 Eigenvalues --- 0.38870 0.38883 0.38887 0.40918 0.46153 Eigenvalues --- 0.46408 0.54696 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D6 D41 1 -0.56714 0.56709 0.12133 0.12120 -0.12118 D34 D18 D5 D38 D33 1 -0.12106 0.11918 0.11907 -0.11903 -0.11893 RFO step: Lambda0=6.798415997D-13 Lambda=-5.71014939D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00523995 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000822 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63295 0.00052 0.00000 0.00016 0.00016 2.63311 R2 4.13339 0.00098 0.00000 0.02904 0.02904 4.16243 R3 2.05311 0.00043 0.00000 0.00106 0.00106 2.05416 R4 2.05287 0.00041 0.00000 0.00103 0.00103 2.05390 R5 2.63298 0.00052 0.00000 0.00014 0.00014 2.63312 R6 2.06046 0.00051 0.00000 0.00150 0.00150 2.06196 R7 4.13339 0.00098 0.00000 0.02904 0.02904 4.16243 R8 2.05311 0.00043 0.00000 0.00105 0.00105 2.05416 R9 2.05287 0.00040 0.00000 0.00103 0.00103 2.05390 R10 2.63295 0.00052 0.00000 0.00016 0.00016 2.63311 R11 2.05288 0.00040 0.00000 0.00102 0.00102 2.05390 R12 2.05310 0.00043 0.00000 0.00106 0.00106 2.05416 R13 2.63297 0.00052 0.00000 0.00014 0.00014 2.63312 R14 2.06045 0.00051 0.00000 0.00151 0.00151 2.06196 R15 2.05287 0.00040 0.00000 0.00103 0.00103 2.05390 R16 2.05310 0.00043 0.00000 0.00106 0.00106 2.05416 A1 1.80913 0.00009 0.00000 -0.00224 -0.00224 1.80689 A2 2.08811 -0.00003 0.00000 0.00144 0.00144 2.08955 A3 2.07430 -0.00001 0.00000 0.00116 0.00114 2.07544 A4 1.77823 0.00013 0.00000 0.00082 0.00082 1.77905 A5 1.58579 -0.00010 0.00000 -0.00494 -0.00494 1.58085 A6 1.99626 -0.00003 0.00000 0.00064 0.00064 1.99689 A7 2.13075 0.00000 0.00000 0.00253 0.00252 2.13327 A8 2.04495 -0.00002 0.00000 -0.00038 -0.00038 2.04456 A9 2.04495 -0.00002 0.00000 -0.00038 -0.00038 2.04457 A10 1.80917 0.00009 0.00000 -0.00228 -0.00228 1.80689 A11 2.08802 -0.00003 0.00000 0.00153 0.00153 2.08954 A12 2.07438 -0.00001 0.00000 0.00108 0.00106 2.07544 A13 1.77837 0.00013 0.00000 0.00070 0.00070 1.77907 A14 1.58567 -0.00010 0.00000 -0.00484 -0.00484 1.58083 A15 1.99624 -0.00003 0.00000 0.00065 0.00065 1.99689 A16 1.80913 0.00009 0.00000 -0.00225 -0.00224 1.80689 A17 1.58582 -0.00010 0.00000 -0.00497 -0.00497 1.58086 A18 1.77817 0.00013 0.00000 0.00087 0.00087 1.77904 A19 2.07413 -0.00001 0.00000 0.00132 0.00130 2.07543 A20 2.08828 -0.00003 0.00000 0.00128 0.00128 2.08956 A21 1.99627 -0.00003 0.00000 0.00063 0.00063 1.99689 A22 2.13051 0.00000 0.00000 0.00275 0.00275 2.13325 A23 2.04508 -0.00002 0.00000 -0.00050 -0.00051 2.04457 A24 2.04508 -0.00002 0.00000 -0.00050 -0.00051 2.04457 A25 1.80918 0.00009 0.00000 -0.00229 -0.00229 1.80689 A26 1.58568 -0.00010 0.00000 -0.00485 -0.00485 1.58083 A27 1.77831 0.00013 0.00000 0.00076 0.00076 1.77907 A28 2.07421 -0.00001 0.00000 0.00124 0.00123 2.07544 A29 2.08818 -0.00003 0.00000 0.00137 0.00137 2.08955 A30 1.99626 -0.00003 0.00000 0.00064 0.00063 1.99689 D1 1.11639 -0.00018 0.00000 0.00321 0.00322 1.11961 D2 -1.64185 -0.00005 0.00000 -0.00187 -0.00187 -1.64372 D3 3.07924 0.00003 0.00000 0.00335 0.00335 3.08259 D4 0.32100 0.00016 0.00000 -0.00174 -0.00174 0.31926 D5 -0.60644 -0.00011 0.00000 0.01004 0.01004 -0.59639 D6 2.91851 0.00001 0.00000 0.00495 0.00496 2.92346 D7 -0.00038 0.00000 0.00000 0.00033 0.00033 -0.00005 D8 -2.09492 0.00003 0.00000 0.00080 0.00079 -2.09413 D9 2.17853 0.00006 0.00000 0.00122 0.00122 2.17975 D10 -2.17916 -0.00006 0.00000 -0.00068 -0.00068 -2.17984 D11 2.00948 -0.00004 0.00000 -0.00021 -0.00021 2.00926 D12 -0.00025 0.00000 0.00000 0.00021 0.00021 -0.00004 D13 2.09428 -0.00003 0.00000 -0.00025 -0.00024 2.09403 D14 -0.00027 0.00000 0.00000 0.00022 0.00022 -0.00005 D15 -2.00999 0.00004 0.00000 0.00064 0.00064 -2.00935 D16 -1.11587 0.00018 0.00000 -0.00368 -0.00368 -1.11955 D17 -3.07887 -0.00003 0.00000 -0.00369 -0.00369 -3.08256 D18 0.60688 0.00011 0.00000 -0.01044 -0.01044 0.59643 D19 1.64237 0.00005 0.00000 0.00140 0.00141 1.64378 D20 -0.32063 -0.00016 0.00000 0.00140 0.00140 -0.31923 D21 -2.91807 -0.00001 0.00000 -0.00535 -0.00535 -2.92342 D22 -0.00074 0.00000 0.00000 0.00066 0.00066 -0.00008 D23 2.09375 -0.00002 0.00000 0.00024 0.00025 2.09400 D24 -2.17968 -0.00006 0.00000 -0.00020 -0.00019 -2.17987 D25 2.17802 0.00007 0.00000 0.00171 0.00170 2.17972 D26 -2.01068 0.00004 0.00000 0.00129 0.00129 -2.00939 D27 -0.00092 0.00000 0.00000 0.00085 0.00085 -0.00008 D28 -2.09546 0.00003 0.00000 0.00130 0.00129 -2.09416 D29 -0.00096 0.00000 0.00000 0.00088 0.00088 -0.00008 D30 2.00879 -0.00003 0.00000 0.00044 0.00044 2.00923 D31 1.11671 -0.00018 0.00000 0.00292 0.00292 1.11963 D32 -1.64163 -0.00006 0.00000 -0.00207 -0.00208 -1.64371 D33 -0.60611 -0.00012 0.00000 0.00973 0.00973 -0.59637 D34 2.91874 0.00001 0.00000 0.00473 0.00473 2.92347 D35 3.07956 0.00003 0.00000 0.00305 0.00305 3.08261 D36 0.32122 0.00016 0.00000 -0.00195 -0.00195 0.31927 D37 -1.11618 0.00018 0.00000 -0.00339 -0.00339 -1.11957 D38 0.60652 0.00012 0.00000 -0.01011 -0.01011 0.59641 D39 -3.07920 -0.00003 0.00000 -0.00338 -0.00338 -3.08258 D40 1.64216 0.00006 0.00000 0.00161 0.00161 1.64377 D41 -2.91833 -0.00001 0.00000 -0.00511 -0.00511 -2.92344 D42 -0.32086 -0.00016 0.00000 0.00161 0.00162 -0.31924 Item Value Threshold Converged? Maximum Force 0.000984 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.016515 0.001800 NO RMS Displacement 0.005242 0.001200 NO Predicted change in Energy=-2.862179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100916 1.220385 0.176723 2 6 0 -1.427262 0.000496 -0.412246 3 6 0 -1.101757 -1.219653 0.176659 4 6 0 1.100906 -1.220385 0.176718 5 6 0 1.427243 -0.000498 -0.412261 6 6 0 1.101748 1.219643 0.176662 7 1 0 -1.325359 2.147593 -0.344350 8 1 0 -1.612517 0.000589 -1.487548 9 1 0 1.612488 -0.000588 -1.487564 10 1 0 1.112712 1.299521 1.260544 11 1 0 1.326804 2.146673 -0.344459 12 1 0 -1.111787 1.300222 1.260608 13 1 0 -1.326815 -2.146673 -0.344481 14 1 0 -1.112718 -1.299554 1.260538 15 1 0 1.111784 -1.300205 1.260605 16 1 0 1.325348 -2.147599 -0.344342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393383 0.000000 3 C 2.440038 1.393386 0.000000 4 C 3.287154 2.868634 2.202663 0.000000 5 C 2.868632 2.854506 2.868624 1.393383 0.000000 6 C 2.202664 2.868627 3.287186 2.440028 1.393385 7 H 1.087016 2.150586 3.414643 4.183485 3.492238 8 H 2.125896 1.091143 2.125900 3.409285 3.224342 9 H 3.409280 3.224343 3.409235 2.125901 1.091143 10 H 2.465984 3.307138 3.524899 2.743127 2.141788 11 H 2.650183 3.492214 4.183494 3.414636 2.150589 12 H 1.086876 2.141787 2.743139 3.524810 3.307119 13 H 3.414640 2.150585 1.087017 2.650187 3.492205 14 H 2.743153 2.141792 1.086876 2.465982 3.307145 15 H 3.524801 3.307115 2.466007 1.086876 2.141783 16 H 4.183490 3.492246 2.650163 1.087016 2.150590 6 7 8 9 10 6 C 0.000000 7 H 2.650169 0.000000 8 H 3.409240 2.449283 0.000000 9 H 2.125904 3.814782 3.225005 0.000000 10 H 1.086876 3.039588 4.082414 3.080934 0.000000 11 H 1.087016 2.652164 3.814700 2.449293 1.827440 12 H 2.466002 1.827441 3.080931 4.082429 2.224499 13 H 4.183490 4.294266 2.449278 3.814685 4.517040 14 H 3.524911 3.808373 3.080933 4.082417 3.421656 15 H 2.743112 4.516952 4.082429 3.080932 2.599727 16 H 3.414639 5.047269 3.814797 2.449298 3.808347 11 12 13 14 15 11 H 0.000000 12 H 3.039647 0.000000 13 H 5.047229 3.808363 0.000000 14 H 4.517054 2.599776 1.827439 0.000000 15 H 3.808338 3.421475 3.039667 2.224503 0.000000 16 H 4.294273 4.516964 2.652163 3.039571 1.827441 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 1.101298 -1.220037 0.177091 2 6 0 1.427256 -0.000043 -0.411878 3 6 0 1.101362 1.220001 0.177027 4 6 0 -1.101301 1.220032 0.177086 5 6 0 -1.427250 0.000042 -0.411893 6 6 0 -1.101366 -1.219995 0.177030 7 1 0 1.326037 -2.147173 -0.343982 8 1 0 1.612510 -0.000078 -1.487180 9 1 0 -1.612494 0.000073 -1.487196 10 1 0 -1.112304 -1.299877 1.260911 11 1 0 -1.326127 -2.147098 -0.344092 12 1 0 1.112195 -1.299870 1.260976 13 1 0 1.326126 2.147093 -0.344113 14 1 0 1.112298 1.299906 1.260906 15 1 0 -1.112204 1.299849 1.260973 16 1 0 -1.326038 2.147175 -0.343975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426085 3.5755604 2.2840042 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 225.2437318089 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: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-10-3 boat tsopt 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000007 -0.000115 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543077669 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 -0.000090490 -0.000009672 -0.000012683 2 6 -0.000127543 -0.000001093 0.000013949 3 6 -0.000090403 0.000010873 -0.000012169 4 6 0.000089826 0.000009130 -0.000013027 5 6 0.000128378 0.000001138 0.000015599 6 6 0.000090037 -0.000010413 -0.000012603 7 1 -0.000027656 -0.000020011 0.000013108 8 1 0.000007199 -0.000000046 0.000010418 9 1 -0.000007131 0.000000065 0.000010116 10 1 0.000013495 -0.000002058 -0.000012963 11 1 0.000027521 -0.000020051 0.000012891 12 1 -0.000013193 -0.000002015 -0.000012839 13 1 -0.000027526 0.000020069 0.000013242 14 1 -0.000013316 0.000002277 -0.000012735 15 1 0.000013170 0.000001770 -0.000013060 16 1 0.000027633 0.000020038 0.000012755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128378 RMS 0.000039210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191576 RMS 0.000033666 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 --- -0.03722 0.00244 0.00759 0.00864 0.01296 Eigenvalues --- 0.01478 0.02529 0.02670 0.03201 0.03333 Eigenvalues --- 0.03976 0.04145 0.04423 0.05103 0.05430 Eigenvalues --- 0.05511 0.05568 0.05673 0.05890 0.06213 Eigenvalues --- 0.06896 0.07275 0.08067 0.10989 0.11034 Eigenvalues --- 0.12231 0.13648 0.18651 0.37727 0.37853 Eigenvalues --- 0.38206 0.38332 0.38580 0.38813 0.38826 Eigenvalues --- 0.38870 0.38883 0.38889 0.40918 0.46151 Eigenvalues --- 0.46407 0.54699 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D6 D41 1 -0.56711 0.56710 0.12152 0.12139 -0.12139 D34 D18 D5 D38 D33 1 -0.12127 0.11941 0.11931 -0.11929 -0.11917 RFO step: Lambda0=3.049227537D-13 Lambda=-2.22366237D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124940 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63311 -0.00002 0.00000 -0.00022 -0.00022 2.63289 R2 4.16243 0.00019 0.00000 0.00705 0.00705 4.16949 R3 2.05416 -0.00002 0.00000 -0.00007 -0.00007 2.05410 R4 2.05390 -0.00001 0.00000 -0.00006 -0.00006 2.05384 R5 2.63312 -0.00002 0.00000 -0.00023 -0.00023 2.63289 R6 2.06196 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16243 0.00019 0.00000 0.00706 0.00706 4.16949 R8 2.05416 -0.00002 0.00000 -0.00007 -0.00007 2.05410 R9 2.05390 -0.00001 0.00000 -0.00005 -0.00005 2.05384 R10 2.63311 -0.00002 0.00000 -0.00022 -0.00022 2.63289 R11 2.05390 -0.00001 0.00000 -0.00006 -0.00006 2.05384 R12 2.05416 -0.00002 0.00000 -0.00006 -0.00006 2.05410 R13 2.63312 -0.00002 0.00000 -0.00022 -0.00022 2.63289 R14 2.06196 -0.00001 0.00000 -0.00001 -0.00001 2.06195 R15 2.05390 -0.00001 0.00000 -0.00006 -0.00006 2.05384 R16 2.05416 -0.00002 0.00000 -0.00007 -0.00007 2.05410 A1 1.80689 0.00003 0.00000 -0.00057 -0.00057 1.80632 A2 2.08955 -0.00001 0.00000 0.00023 0.00023 2.08978 A3 2.07544 -0.00001 0.00000 0.00026 0.00026 2.07570 A4 1.77905 0.00002 0.00000 0.00010 0.00010 1.77915 A5 1.58085 -0.00001 0.00000 -0.00111 -0.00111 1.57974 A6 1.99689 0.00000 0.00000 0.00031 0.00031 1.99720 A7 2.13327 -0.00005 0.00000 0.00039 0.00039 2.13366 A8 2.04456 0.00002 0.00000 0.00010 0.00010 2.04466 A9 2.04457 0.00002 0.00000 0.00010 0.00010 2.04466 A10 1.80689 0.00003 0.00000 -0.00057 -0.00057 1.80632 A11 2.08954 -0.00002 0.00000 0.00024 0.00024 2.08978 A12 2.07544 0.00000 0.00000 0.00026 0.00026 2.07570 A13 1.77907 0.00002 0.00000 0.00008 0.00008 1.77915 A14 1.58083 -0.00001 0.00000 -0.00109 -0.00109 1.57974 A15 1.99689 0.00000 0.00000 0.00031 0.00031 1.99720 A16 1.80689 0.00003 0.00000 -0.00057 -0.00057 1.80632 A17 1.58086 -0.00001 0.00000 -0.00112 -0.00112 1.57974 A18 1.77904 0.00002 0.00000 0.00011 0.00011 1.77915 A19 2.07543 -0.00001 0.00000 0.00027 0.00027 2.07570 A20 2.08956 -0.00001 0.00000 0.00023 0.00022 2.08978 A21 1.99689 0.00000 0.00000 0.00031 0.00031 1.99720 A22 2.13325 -0.00005 0.00000 0.00041 0.00041 2.13367 A23 2.04457 0.00002 0.00000 0.00009 0.00009 2.04466 A24 2.04457 0.00002 0.00000 0.00009 0.00009 2.04466 A25 1.80689 0.00003 0.00000 -0.00057 -0.00057 1.80632 A26 1.58083 -0.00001 0.00000 -0.00109 -0.00109 1.57974 A27 1.77907 0.00002 0.00000 0.00009 0.00009 1.77915 A28 2.07544 -0.00001 0.00000 0.00027 0.00027 2.07570 A29 2.08955 -0.00002 0.00000 0.00023 0.00023 2.08978 A30 1.99689 0.00000 0.00000 0.00031 0.00031 1.99720 D1 1.11961 -0.00003 0.00000 0.00096 0.00096 1.12057 D2 -1.64372 -0.00001 0.00000 -0.00082 -0.00082 -1.64454 D3 3.08259 0.00001 0.00000 0.00080 0.00080 3.08339 D4 0.31926 0.00003 0.00000 -0.00098 -0.00098 0.31828 D5 -0.59639 -0.00003 0.00000 0.00254 0.00254 -0.59386 D6 2.92346 -0.00001 0.00000 0.00075 0.00075 2.92422 D7 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00000 D8 -2.09413 0.00001 0.00000 0.00018 0.00017 -2.09396 D9 2.17975 0.00000 0.00000 0.00011 0.00011 2.17986 D10 -2.17984 0.00000 0.00000 -0.00001 -0.00001 -2.17985 D11 2.00926 0.00000 0.00000 0.00011 0.00011 2.00937 D12 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00000 D13 2.09403 -0.00001 0.00000 -0.00007 -0.00007 2.09396 D14 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D15 -2.00935 0.00000 0.00000 -0.00002 -0.00002 -2.00937 D16 -1.11955 0.00003 0.00000 -0.00103 -0.00103 -1.12058 D17 -3.08256 -0.00001 0.00000 -0.00084 -0.00084 -3.08340 D18 0.59643 0.00003 0.00000 -0.00258 -0.00258 0.59385 D19 1.64378 0.00001 0.00000 0.00075 0.00075 1.64453 D20 -0.31923 -0.00003 0.00000 0.00094 0.00094 -0.31829 D21 -2.92342 0.00001 0.00000 -0.00080 -0.00080 -2.92422 D22 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00001 D23 2.09400 0.00000 0.00000 -0.00003 -0.00003 2.09397 D24 -2.17987 0.00000 0.00000 0.00003 0.00003 -2.17984 D25 2.17972 0.00000 0.00000 0.00014 0.00014 2.17986 D26 -2.00939 0.00000 0.00000 0.00003 0.00003 -2.00936 D27 -0.00008 0.00000 0.00000 0.00009 0.00009 0.00001 D28 -2.09416 0.00001 0.00000 0.00021 0.00021 -2.09395 D29 -0.00008 0.00000 0.00000 0.00009 0.00009 0.00001 D30 2.00923 0.00000 0.00000 0.00015 0.00015 2.00938 D31 1.11963 -0.00003 0.00000 0.00094 0.00094 1.12057 D32 -1.64371 -0.00001 0.00000 -0.00083 -0.00083 -1.64454 D33 -0.59637 -0.00003 0.00000 0.00251 0.00251 -0.59386 D34 2.92347 -0.00001 0.00000 0.00074 0.00074 2.92421 D35 3.08261 0.00001 0.00000 0.00078 0.00078 3.08339 D36 0.31927 0.00003 0.00000 -0.00099 -0.00099 0.31828 D37 -1.11957 0.00003 0.00000 -0.00100 -0.00100 -1.12057 D38 0.59641 0.00003 0.00000 -0.00255 -0.00255 0.59386 D39 -3.08258 -0.00001 0.00000 -0.00081 -0.00081 -3.08339 D40 1.64377 0.00001 0.00000 0.00076 0.00077 1.64453 D41 -2.92344 0.00001 0.00000 -0.00078 -0.00078 -2.92422 D42 -0.31924 -0.00003 0.00000 0.00095 0.00095 -0.31829 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003722 0.001800 NO RMS Displacement 0.001250 0.001200 NO Predicted change in Energy=-1.111830D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102787 1.220424 0.176672 2 6 0 -1.428326 0.000487 -0.412368 3 6 0 -1.103622 -1.219672 0.176674 4 6 0 1.102775 -1.220430 0.176664 5 6 0 1.428314 -0.000490 -0.412369 6 6 0 1.103609 1.219668 0.176675 7 1 0 -1.327312 2.147630 -0.344297 8 1 0 -1.614072 0.000549 -1.487576 9 1 0 1.614058 -0.000549 -1.487578 10 1 0 1.113356 1.299329 1.260554 11 1 0 1.328770 2.146721 -0.344290 12 1 0 -1.112480 1.300096 1.260551 13 1 0 -1.328785 -2.146725 -0.344290 14 1 0 -1.113365 -1.299332 1.260554 15 1 0 1.112471 -1.300110 1.260543 16 1 0 1.327297 -2.147632 -0.344312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393266 0.000000 3 C 2.440096 1.393266 0.000000 4 C 3.289723 2.871249 2.206397 0.000000 5 C 2.871249 2.856640 2.871250 1.393266 0.000000 6 C 2.206397 2.871249 3.289719 2.440099 1.393266 7 H 1.086982 2.150595 3.414699 4.185756 3.494642 8 H 2.125848 1.091135 2.125848 3.412000 3.226791 9 H 3.412001 3.226791 3.412005 2.125847 1.091135 10 H 2.468262 3.308445 3.526351 2.743013 2.141822 11 H 2.653658 3.494644 4.185754 3.414700 2.150595 12 H 1.086847 2.141822 2.743009 3.526361 3.308447 13 H 3.414699 2.150595 1.086982 2.653657 3.494646 14 H 2.743007 2.141821 1.086847 2.468262 3.308443 15 H 3.526364 3.308449 2.468261 1.086847 2.141823 16 H 4.185754 3.494640 2.653659 1.086982 2.150594 6 7 8 9 10 6 C 0.000000 7 H 2.653659 0.000000 8 H 3.412004 2.449341 0.000000 9 H 2.125847 3.817514 3.228130 0.000000 10 H 1.086847 3.041713 4.083860 3.081009 0.000000 11 H 1.086982 2.656083 3.817522 2.449339 1.827567 12 H 2.468261 1.827567 3.081009 4.083859 2.225836 13 H 4.185755 4.294355 2.449342 3.817525 4.518281 14 H 3.526348 3.808263 3.081009 4.083859 3.422182 15 H 2.743015 4.518292 4.083860 3.081009 2.599440 16 H 3.414700 5.049379 3.817511 2.449338 3.808269 11 12 13 14 15 11 H 0.000000 12 H 3.041709 0.000000 13 H 5.049384 3.808264 0.000000 14 H 4.518278 2.599429 1.827567 0.000000 15 H 3.808270 3.422204 3.041706 2.225836 0.000000 16 H 4.294354 4.518289 2.656082 3.041716 1.827567 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 1.103204 -1.220045 0.177073 2 6 0 1.428320 0.000006 -0.411967 3 6 0 1.103193 1.220052 0.177075 4 6 0 -1.103204 1.220046 0.177066 5 6 0 -1.428320 -0.000007 -0.411968 6 6 0 -1.103193 -1.220052 0.177076 7 1 0 1.328050 -2.147172 -0.343896 8 1 0 1.614066 0.000008 -1.487175 9 1 0 -1.614064 -0.000013 -1.487177 10 1 0 -1.112912 -1.299717 1.260956 11 1 0 -1.328033 -2.147183 -0.343889 12 1 0 1.112924 -1.299713 1.260952 13 1 0 1.328035 2.147183 -0.343889 14 1 0 1.112908 1.299716 1.260955 15 1 0 -1.112928 1.299722 1.260944 16 1 0 -1.328047 2.147170 -0.343911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424390 3.5677542 2.2808022 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 225.1562066226 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: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-10-3 boat tsopt 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000014 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543078825 A.U. after 7 cycles NFock= 7 Conv=0.69D-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 -0.000004236 0.000001118 0.000002189 2 6 -0.000007382 0.000000124 -0.000007377 3 6 -0.000004298 -0.000001123 0.000002199 4 6 0.000004326 -0.000000939 0.000002213 5 6 0.000007233 0.000000151 -0.000007594 6 6 0.000004404 0.000000890 0.000002191 7 1 0.000000170 -0.000006143 0.000002926 8 1 0.000001390 -0.000000028 0.000008675 9 1 -0.000001437 -0.000000012 0.000008699 10 1 0.000001517 -0.000000526 -0.000005739 11 1 -0.000000169 -0.000006158 0.000002954 12 1 -0.000001528 -0.000000512 -0.000005764 13 1 0.000000195 0.000006076 0.000002844 14 1 -0.000001563 0.000000460 -0.000005710 15 1 0.000001481 0.000000547 -0.000005675 16 1 -0.000000102 0.000006076 0.000002967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008699 RMS 0.000004075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008817 RMS 0.000003024 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 --- -0.03722 0.00244 0.00759 0.00869 0.01296 Eigenvalues --- 0.01477 0.02529 0.02670 0.03201 0.03333 Eigenvalues --- 0.03976 0.04145 0.04423 0.05103 0.05430 Eigenvalues --- 0.05515 0.05568 0.05673 0.05891 0.06213 Eigenvalues --- 0.06924 0.07275 0.08085 0.10989 0.11034 Eigenvalues --- 0.12231 0.13648 0.18658 0.37727 0.37843 Eigenvalues --- 0.38206 0.38332 0.38580 0.38808 0.38813 Eigenvalues --- 0.38870 0.38881 0.38884 0.40918 0.46151 Eigenvalues --- 0.46407 0.54677 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D41 D6 1 -0.56709 0.56709 0.12156 -0.12144 0.12144 D34 D18 D5 D38 D33 1 -0.12131 0.11946 0.11936 -0.11935 -0.11922 RFO step: Lambda0=1.977584763D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005301 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 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R2 4.16949 0.00001 0.00000 0.00030 0.00030 4.16978 R3 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R4 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R5 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R6 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06192 R7 4.16949 0.00001 0.00000 0.00030 0.00030 4.16978 R8 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R9 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R10 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R11 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R12 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R13 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R14 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06192 R15 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R16 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 A1 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A2 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A3 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A4 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A5 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57970 A6 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 A7 2.13366 0.00000 0.00000 0.00000 0.00000 2.13366 A8 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A9 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A10 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A11 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A12 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A13 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A14 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57971 A15 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 A16 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A17 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57970 A18 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A19 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A20 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A21 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 A22 2.13367 0.00000 0.00000 0.00000 0.00000 2.13366 A23 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A24 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A25 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A26 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57971 A27 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A28 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A29 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A30 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 D1 1.12057 0.00000 0.00000 0.00005 0.00005 1.12062 D2 -1.64454 0.00000 0.00000 -0.00003 -0.00003 -1.64457 D3 3.08339 0.00000 0.00000 0.00003 0.00003 3.08342 D4 0.31828 0.00000 0.00000 -0.00005 -0.00005 0.31824 D5 -0.59386 0.00000 0.00000 0.00010 0.00010 -0.59376 D6 2.92422 0.00000 0.00000 0.00002 0.00002 2.92424 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09396 0.00000 0.00000 0.00000 0.00000 -2.09396 D9 2.17986 0.00000 0.00000 -0.00001 -0.00001 2.17985 D10 -2.17985 0.00000 0.00000 0.00000 0.00000 -2.17985 D11 2.00937 0.00000 0.00000 0.00001 0.00001 2.00938 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09396 0.00000 0.00000 -0.00001 -0.00001 2.09396 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00937 0.00000 0.00000 -0.00001 -0.00001 -2.00938 D16 -1.12058 0.00000 0.00000 -0.00004 -0.00004 -1.12062 D17 -3.08340 0.00000 0.00000 -0.00003 -0.00003 -3.08342 D18 0.59385 0.00000 0.00000 -0.00009 -0.00009 0.59376 D19 1.64453 0.00000 0.00000 0.00003 0.00003 1.64456 D20 -0.31829 0.00000 0.00000 0.00005 0.00005 -0.31824 D21 -2.92422 0.00000 0.00000 -0.00002 -0.00002 -2.92424 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09396 D24 -2.17984 0.00000 0.00000 0.00000 0.00000 -2.17985 D25 2.17986 0.00000 0.00000 -0.00001 -0.00001 2.17985 D26 -2.00936 0.00000 0.00000 -0.00002 -0.00002 -2.00938 D27 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D28 -2.09395 0.00000 0.00000 -0.00001 -0.00001 -2.09396 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 2.00938 0.00000 0.00000 0.00000 0.00000 2.00938 D31 1.12057 0.00000 0.00000 0.00005 0.00005 1.12062 D32 -1.64454 0.00000 0.00000 -0.00003 -0.00003 -1.64457 D33 -0.59386 0.00000 0.00000 0.00010 0.00010 -0.59376 D34 2.92421 0.00000 0.00000 0.00003 0.00003 2.92424 D35 3.08339 0.00000 0.00000 0.00003 0.00003 3.08342 D36 0.31828 0.00000 0.00000 -0.00004 -0.00004 0.31824 D37 -1.12057 0.00000 0.00000 -0.00005 -0.00005 -1.12062 D38 0.59386 0.00000 0.00000 -0.00010 -0.00010 0.59376 D39 -3.08339 0.00000 0.00000 -0.00003 -0.00003 -3.08342 D40 1.64453 0.00000 0.00000 0.00003 0.00003 1.64456 D41 -2.92422 0.00000 0.00000 -0.00002 -0.00002 -2.92424 D42 -0.31829 0.00000 0.00000 0.00005 0.00005 -0.31824 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000150 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-2.725428D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2064 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2064 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4945 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7357 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9289 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9379 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5124 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4311 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2499 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1505 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1505 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4945 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7358 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9288 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9378 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5124 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4311 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4945 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5124 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9379 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.929 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7356 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4311 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2501 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1504 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1504 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4945 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5124 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9378 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9289 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7357 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4311 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.204 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2251 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6655 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2363 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0255 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5453 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9749 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8966 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8962 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1287 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0002 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9754 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0002 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1283 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.2044 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6658 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0252 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2247 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2366 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5456 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0005 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9757 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8958 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.897 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1279 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0006 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9745 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0006 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1291 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.2038 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2252 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0258 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5452 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6652 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2362 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.2042 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0255 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6655 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2249 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5455 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2365 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102787 1.220424 0.176672 2 6 0 -1.428326 0.000487 -0.412368 3 6 0 -1.103622 -1.219672 0.176674 4 6 0 1.102775 -1.220430 0.176664 5 6 0 1.428314 -0.000490 -0.412369 6 6 0 1.103609 1.219668 0.176675 7 1 0 -1.327312 2.147630 -0.344297 8 1 0 -1.614072 0.000549 -1.487576 9 1 0 1.614058 -0.000549 -1.487578 10 1 0 1.113356 1.299329 1.260554 11 1 0 1.328770 2.146721 -0.344290 12 1 0 -1.112480 1.300096 1.260551 13 1 0 -1.328785 -2.146725 -0.344290 14 1 0 -1.113365 -1.299332 1.260554 15 1 0 1.112471 -1.300110 1.260543 16 1 0 1.327297 -2.147632 -0.344312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393266 0.000000 3 C 2.440096 1.393266 0.000000 4 C 3.289723 2.871249 2.206397 0.000000 5 C 2.871249 2.856640 2.871250 1.393266 0.000000 6 C 2.206397 2.871249 3.289719 2.440099 1.393266 7 H 1.086982 2.150595 3.414699 4.185756 3.494642 8 H 2.125848 1.091135 2.125848 3.412000 3.226791 9 H 3.412001 3.226791 3.412005 2.125847 1.091135 10 H 2.468262 3.308445 3.526351 2.743013 2.141822 11 H 2.653658 3.494644 4.185754 3.414700 2.150595 12 H 1.086847 2.141822 2.743009 3.526361 3.308447 13 H 3.414699 2.150595 1.086982 2.653657 3.494646 14 H 2.743007 2.141821 1.086847 2.468262 3.308443 15 H 3.526364 3.308449 2.468261 1.086847 2.141823 16 H 4.185754 3.494640 2.653659 1.086982 2.150594 6 7 8 9 10 6 C 0.000000 7 H 2.653659 0.000000 8 H 3.412004 2.449341 0.000000 9 H 2.125847 3.817514 3.228130 0.000000 10 H 1.086847 3.041713 4.083860 3.081009 0.000000 11 H 1.086982 2.656083 3.817522 2.449339 1.827567 12 H 2.468261 1.827567 3.081009 4.083859 2.225836 13 H 4.185755 4.294355 2.449342 3.817525 4.518281 14 H 3.526348 3.808263 3.081009 4.083859 3.422182 15 H 2.743015 4.518292 4.083860 3.081009 2.599440 16 H 3.414700 5.049379 3.817511 2.449338 3.808269 11 12 13 14 15 11 H 0.000000 12 H 3.041709 0.000000 13 H 5.049384 3.808264 0.000000 14 H 4.518278 2.599429 1.827567 0.000000 15 H 3.808270 3.422204 3.041706 2.225836 0.000000 16 H 4.294354 4.518289 2.656082 3.041716 1.827567 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 1.103204 -1.220045 0.177073 2 6 0 1.428320 0.000006 -0.411967 3 6 0 1.103193 1.220052 0.177075 4 6 0 -1.103204 1.220046 0.177066 5 6 0 -1.428320 -0.000007 -0.411968 6 6 0 -1.103193 -1.220052 0.177076 7 1 0 1.328050 -2.147172 -0.343896 8 1 0 1.614066 0.000008 -1.487175 9 1 0 -1.614064 -0.000013 -1.487177 10 1 0 -1.112912 -1.299717 1.260956 11 1 0 -1.328033 -2.147183 -0.343889 12 1 0 1.112924 -1.299713 1.260952 13 1 0 1.328035 2.147183 -0.343889 14 1 0 1.112908 1.299716 1.260955 15 1 0 -1.112928 1.299722 1.260944 16 1 0 -1.328047 2.147170 -0.343911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424390 3.5677542 2.2808022 ********************************************************************** 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 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79550 -0.75757 -0.68438 -0.63885 Alpha occ. eigenvalues -- -0.56262 -0.52546 -0.47617 -0.44914 -0.43518 Alpha occ. eigenvalues -- -0.39882 -0.37908 -0.36755 -0.35434 -0.34041 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21275 Alpha virt. eigenvalues -- 0.00175 0.00846 0.09661 0.11576 0.12930 Alpha virt. eigenvalues -- 0.13496 0.14037 0.17728 0.18734 0.19103 Alpha virt. eigenvalues -- 0.19582 0.23224 0.23472 0.26873 0.32841 Alpha virt. eigenvalues -- 0.36267 0.40849 0.48510 0.49962 0.54634 Alpha virt. eigenvalues -- 0.55120 0.55848 0.58261 0.60940 0.62011 Alpha virt. eigenvalues -- 0.64526 0.64800 0.67151 0.70490 0.72812 Alpha virt. eigenvalues -- 0.78198 0.79569 0.83973 0.85402 0.87104 Alpha virt. eigenvalues -- 0.87692 0.88168 0.89975 0.91142 0.92630 Alpha virt. eigenvalues -- 0.94175 0.95475 0.98045 1.01381 1.09318 Alpha virt. eigenvalues -- 1.13655 1.21506 1.21895 1.27762 1.42529 Alpha virt. eigenvalues -- 1.53006 1.53116 1.53264 1.60724 1.64536 Alpha virt. eigenvalues -- 1.73586 1.78178 1.81236 1.86662 1.89411 Alpha virt. eigenvalues -- 1.96350 2.01937 2.05458 2.05795 2.06425 Alpha virt. eigenvalues -- 2.07104 2.13715 2.17969 2.25918 2.25972 Alpha virt. eigenvalues -- 2.30145 2.31329 2.35462 2.50895 2.51906 Alpha virt. eigenvalues -- 2.56673 2.58129 2.76028 2.81151 2.85077 Alpha virt. eigenvalues -- 2.89319 4.11769 4.27094 4.29072 4.38727 Alpha virt. eigenvalues -- 4.42736 4.53566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092709 0.566535 -0.042806 -0.021214 -0.023333 0.107698 2 C 0.566535 4.723836 0.566535 -0.023333 -0.041586 -0.023333 3 C -0.042806 0.566535 5.092709 0.107698 -0.023333 -0.021214 4 C -0.021214 -0.023333 0.107698 5.092710 0.566535 -0.042806 5 C -0.023333 -0.041586 -0.023333 0.566535 4.723836 0.566535 6 C 0.107698 -0.023333 -0.021214 -0.042806 0.566535 5.092708 7 H 0.364840 -0.025870 0.005211 0.000207 0.000374 -0.007199 8 H -0.054233 0.377117 -0.054233 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054233 0.377117 -0.054233 10 H -0.013114 -0.001340 0.001184 -0.008943 -0.035405 0.370460 11 H -0.007199 0.000374 0.000207 0.005211 -0.025870 0.364840 12 H 0.370460 -0.035405 -0.008943 0.001184 -0.001340 -0.013114 13 H 0.005211 -0.025870 0.364840 -0.007199 0.000374 0.000207 14 H -0.008943 -0.035405 0.370460 -0.013114 -0.001340 0.001184 15 H 0.001184 -0.001340 -0.013114 0.370460 -0.035405 -0.008943 16 H 0.000207 0.000374 -0.007199 0.364840 -0.025870 0.005211 7 8 9 10 11 12 1 C 0.364840 -0.054233 0.000339 -0.013114 -0.007199 0.370460 2 C -0.025870 0.377117 -0.001130 -0.001340 0.000374 -0.035405 3 C 0.005211 -0.054233 0.000339 0.001184 0.000207 -0.008943 4 C 0.000207 0.000339 -0.054233 -0.008943 0.005211 0.001184 5 C 0.000374 -0.001130 0.377117 -0.035405 -0.025870 -0.001340 6 C -0.007199 0.000339 -0.054233 0.370460 0.364840 -0.013114 7 H 0.567511 -0.007031 0.000054 0.000862 -0.001473 -0.041528 8 H -0.007031 0.617625 -0.000315 -0.000051 0.000054 0.005750 9 H 0.000054 -0.000315 0.617626 0.005750 -0.007031 -0.000051 10 H 0.000862 -0.000051 0.005750 0.575630 -0.041528 -0.003860 11 H -0.001473 0.000054 -0.007031 -0.041528 0.567511 0.000862 12 H -0.041528 0.005750 -0.000051 -0.003860 0.000862 0.575630 13 H -0.000208 -0.007031 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005750 -0.000051 -0.000174 -0.000008 0.005008 15 H -0.000008 -0.000051 0.005750 0.005008 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007031 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008943 0.001184 0.000207 2 C -0.025870 -0.035405 -0.001340 0.000374 3 C 0.364840 0.370460 -0.013114 -0.007199 4 C -0.007199 -0.013114 0.370460 0.364840 5 C 0.000374 -0.001340 -0.035405 -0.025870 6 C 0.000207 0.001184 -0.008943 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007031 0.005750 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005750 -0.007031 10 H -0.000008 -0.000174 0.005008 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005008 -0.000174 -0.000008 13 H 0.567510 -0.041528 0.000862 -0.001473 14 H -0.041528 0.575630 -0.003860 0.000862 15 H 0.000862 -0.003860 0.575629 -0.041528 16 H -0.001473 0.000862 -0.041528 0.567511 Mulliken charges: 1 1 C -0.338341 2 C -0.020158 3 C -0.338342 4 C -0.338342 5 C -0.020158 6 C -0.338341 7 H 0.144314 8 H 0.117047 9 H 0.117047 10 H 0.145583 11 H 0.144314 12 H 0.145583 13 H 0.144314 14 H 0.145583 15 H 0.145584 16 H 0.144314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048444 2 C 0.096889 3 C -0.048445 4 C -0.048445 5 C 0.096889 6 C -0.048444 Electronic spatial extent (au): = 605.4515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0612 Tot= 0.0612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4902 YY= -35.5682 ZZ= -35.6109 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6005 YY= 2.3216 ZZ= 2.2789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2119 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5227 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5483 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0578 YYYY= -319.0628 ZZZZ= -94.8461 XXXY= -0.0001 XXXZ= -0.0003 YYYX= 0.0000 YYYZ= 0.0002 ZZZX= -0.0002 ZZZY= 0.0002 XXYY= -119.4646 XXZZ= -79.0098 YYZZ= -70.2700 XXYZ= 0.0001 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 2.251562066226D+02 E-N=-9.924598015527D+02 KE= 2.321694304553D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RB3LYP|6-31G(d)|C6H10|CYK13|15-Oct- 2015|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivit y integral=grid=ultrafine||2-10-3 boat tsopt 6-31G||0,1|C,-1.102787279 1,1.2204244849,0.1766718133|C,-1.4283264112,0.0004869027,-0.4123676301 |C,-1.1036218393,-1.2196716871,0.1766743021|C,1.1027748013,-1.22043045 6,0.1766644602|C,1.4283135891,-0.0004898365,-0.4123692576|C,1.10360948 69,1.2196681189,0.1766749418|H,-1.327312087,2.1476296248,-0.3442971101 |H,-1.6140719832,0.0005493875,-1.4875760528|H,1.6140575381,-0.00054864 68,-1.4875780763|H,1.1133556214,1.2993294548,1.2605544953|H,1.32877027 34,2.1467211242,-0.3442902913|H,-1.1124803786,1.3000964598,1.260551056 2|H,-1.328784767,-2.1467246988,-0.3442897871|H,-1.1133647689,-1.299332 4021,1.2605539205|H,1.1124711542,-1.3001100079,1.2605430425|H,1.327297 2399,-2.1476321624,-0.3443115966||Version=EM64W-G09RevD.01|State=1-A|H F=-234.5430788|RMSD=6.926e-009|RMSF=4.075e-006|Dipole=-0.0000013,0.000 002,0.024069|Quadrupole=-3.4203265,1.7260335,1.6942929,0.0017664,0.000 006,0.0000003|PG=C01 [X(C6H10)]||@ O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 4 minutes 12.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 14:01:12 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-10-3 boat tsopt 6-31G.chk" ----------------------- 2-10-3 boat tsopt 6-31G ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1027872791,1.2204244849,0.1766718133 C,0,-1.4283264112,0.0004869027,-0.4123676301 C,0,-1.1036218393,-1.2196716871,0.1766743021 C,0,1.1027748013,-1.220430456,0.1766644602 C,0,1.4283135891,-0.0004898365,-0.4123692576 C,0,1.1036094869,1.2196681189,0.1766749418 H,0,-1.327312087,2.1476296248,-0.3442971101 H,0,-1.6140719832,0.0005493875,-1.4875760528 H,0,1.6140575381,-0.0005486468,-1.4875780763 H,0,1.1133556214,1.2993294548,1.2605544953 H,0,1.3287702734,2.1467211242,-0.3442902913 H,0,-1.1124803786,1.3000964598,1.2605510562 H,0,-1.328784767,-2.1467246988,-0.3442897871 H,0,-1.1133647689,-1.2993324021,1.2605539205 H,0,1.1124711542,-1.3001100079,1.2605430425 H,0,1.3272972399,-2.1476321624,-0.3443115966 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2064 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3933 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2064 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4945 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7357 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9289 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9379 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5124 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4311 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2499 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1505 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1505 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4945 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7358 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9288 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9378 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5124 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4311 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4945 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5124 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9379 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.929 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7356 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4311 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2501 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1504 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1504 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4945 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5124 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9378 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9289 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7357 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4311 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.204 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2251 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6655 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2363 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0255 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5453 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9749 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8966 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8962 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1287 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0002 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9754 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0002 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1283 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.2044 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6658 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.0252 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.2247 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.2366 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.5456 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0005 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9757 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8958 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.897 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1279 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0006 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9745 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0006 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.1291 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.2038 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.2252 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.0258 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.5452 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6652 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.2362 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.2042 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.0255 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6655 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.2249 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.5455 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.2365 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 -1.102787 1.220424 0.176672 2 6 0 -1.428326 0.000487 -0.412368 3 6 0 -1.103622 -1.219672 0.176674 4 6 0 1.102775 -1.220430 0.176664 5 6 0 1.428314 -0.000490 -0.412369 6 6 0 1.103609 1.219668 0.176675 7 1 0 -1.327312 2.147630 -0.344297 8 1 0 -1.614072 0.000549 -1.487576 9 1 0 1.614058 -0.000549 -1.487578 10 1 0 1.113356 1.299329 1.260554 11 1 0 1.328770 2.146721 -0.344290 12 1 0 -1.112480 1.300096 1.260551 13 1 0 -1.328785 -2.146725 -0.344290 14 1 0 -1.113365 -1.299332 1.260554 15 1 0 1.112471 -1.300110 1.260543 16 1 0 1.327297 -2.147632 -0.344312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393266 0.000000 3 C 2.440096 1.393266 0.000000 4 C 3.289723 2.871249 2.206397 0.000000 5 C 2.871249 2.856640 2.871250 1.393266 0.000000 6 C 2.206397 2.871249 3.289719 2.440099 1.393266 7 H 1.086982 2.150595 3.414699 4.185756 3.494642 8 H 2.125848 1.091135 2.125848 3.412000 3.226791 9 H 3.412001 3.226791 3.412005 2.125847 1.091135 10 H 2.468262 3.308445 3.526351 2.743013 2.141822 11 H 2.653658 3.494644 4.185754 3.414700 2.150595 12 H 1.086847 2.141822 2.743009 3.526361 3.308447 13 H 3.414699 2.150595 1.086982 2.653657 3.494646 14 H 2.743007 2.141821 1.086847 2.468262 3.308443 15 H 3.526364 3.308449 2.468261 1.086847 2.141823 16 H 4.185754 3.494640 2.653659 1.086982 2.150594 6 7 8 9 10 6 C 0.000000 7 H 2.653659 0.000000 8 H 3.412004 2.449341 0.000000 9 H 2.125847 3.817514 3.228130 0.000000 10 H 1.086847 3.041713 4.083860 3.081009 0.000000 11 H 1.086982 2.656083 3.817522 2.449339 1.827567 12 H 2.468261 1.827567 3.081009 4.083859 2.225836 13 H 4.185755 4.294355 2.449342 3.817525 4.518281 14 H 3.526348 3.808263 3.081009 4.083859 3.422182 15 H 2.743015 4.518292 4.083860 3.081009 2.599440 16 H 3.414700 5.049379 3.817511 2.449338 3.808269 11 12 13 14 15 11 H 0.000000 12 H 3.041709 0.000000 13 H 5.049384 3.808264 0.000000 14 H 4.518278 2.599429 1.827567 0.000000 15 H 3.808270 3.422204 3.041706 2.225836 0.000000 16 H 4.294354 4.518289 2.656082 3.041716 1.827567 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 1.103204 -1.220045 0.177073 2 6 0 1.428320 0.000006 -0.411967 3 6 0 1.103193 1.220052 0.177075 4 6 0 -1.103204 1.220046 0.177066 5 6 0 -1.428320 -0.000007 -0.411968 6 6 0 -1.103193 -1.220052 0.177076 7 1 0 1.328050 -2.147172 -0.343896 8 1 0 1.614066 0.000008 -1.487175 9 1 0 -1.614064 -0.000013 -1.487177 10 1 0 -1.112912 -1.299717 1.260956 11 1 0 -1.328033 -2.147183 -0.343889 12 1 0 1.112924 -1.299713 1.260952 13 1 0 1.328035 2.147183 -0.343889 14 1 0 1.112908 1.299716 1.260955 15 1 0 -1.112928 1.299722 1.260944 16 1 0 -1.328047 2.147170 -0.343911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424390 3.5677542 2.2808022 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 225.1562066226 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: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-10-3 boat tsopt 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543078825 A.U. after 1 cycles NFock= 1 Conv=0.99D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+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 7.96D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.95D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.91D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.75D-08 6.27D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.09D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.05D-14 4.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 69.66 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 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79550 -0.75757 -0.68438 -0.63885 Alpha occ. eigenvalues -- -0.56262 -0.52546 -0.47617 -0.44914 -0.43518 Alpha occ. eigenvalues -- -0.39882 -0.37908 -0.36755 -0.35434 -0.34041 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21275 Alpha virt. eigenvalues -- 0.00175 0.00846 0.09661 0.11576 0.12930 Alpha virt. eigenvalues -- 0.13496 0.14037 0.17728 0.18734 0.19103 Alpha virt. eigenvalues -- 0.19582 0.23224 0.23472 0.26873 0.32841 Alpha virt. eigenvalues -- 0.36267 0.40849 0.48510 0.49962 0.54634 Alpha virt. eigenvalues -- 0.55120 0.55848 0.58261 0.60940 0.62011 Alpha virt. eigenvalues -- 0.64526 0.64800 0.67151 0.70490 0.72812 Alpha virt. eigenvalues -- 0.78198 0.79569 0.83973 0.85402 0.87104 Alpha virt. eigenvalues -- 0.87692 0.88168 0.89975 0.91142 0.92630 Alpha virt. eigenvalues -- 0.94175 0.95475 0.98045 1.01381 1.09318 Alpha virt. eigenvalues -- 1.13655 1.21506 1.21895 1.27762 1.42529 Alpha virt. eigenvalues -- 1.53006 1.53116 1.53264 1.60724 1.64536 Alpha virt. eigenvalues -- 1.73586 1.78178 1.81236 1.86662 1.89411 Alpha virt. eigenvalues -- 1.96350 2.01937 2.05458 2.05795 2.06425 Alpha virt. eigenvalues -- 2.07104 2.13715 2.17969 2.25918 2.25972 Alpha virt. eigenvalues -- 2.30145 2.31329 2.35462 2.50895 2.51906 Alpha virt. eigenvalues -- 2.56673 2.58129 2.76028 2.81151 2.85077 Alpha virt. eigenvalues -- 2.89319 4.11769 4.27094 4.29072 4.38727 Alpha virt. eigenvalues -- 4.42736 4.53566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092710 0.566535 -0.042806 -0.021214 -0.023333 0.107698 2 C 0.566535 4.723836 0.566535 -0.023333 -0.041586 -0.023333 3 C -0.042806 0.566535 5.092707 0.107698 -0.023333 -0.021214 4 C -0.021214 -0.023333 0.107698 5.092708 0.566535 -0.042806 5 C -0.023333 -0.041586 -0.023333 0.566535 4.723837 0.566535 6 C 0.107698 -0.023333 -0.021214 -0.042806 0.566535 5.092710 7 H 0.364840 -0.025870 0.005211 0.000207 0.000374 -0.007199 8 H -0.054233 0.377117 -0.054233 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054233 0.377117 -0.054233 10 H -0.013114 -0.001340 0.001184 -0.008943 -0.035405 0.370460 11 H -0.007199 0.000374 0.000207 0.005211 -0.025870 0.364840 12 H 0.370460 -0.035405 -0.008943 0.001184 -0.001340 -0.013114 13 H 0.005211 -0.025870 0.364840 -0.007199 0.000374 0.000207 14 H -0.008943 -0.035405 0.370460 -0.013114 -0.001340 0.001184 15 H 0.001184 -0.001340 -0.013114 0.370460 -0.035405 -0.008943 16 H 0.000207 0.000374 -0.007199 0.364840 -0.025870 0.005211 7 8 9 10 11 12 1 C 0.364840 -0.054233 0.000339 -0.013114 -0.007199 0.370460 2 C -0.025870 0.377117 -0.001130 -0.001340 0.000374 -0.035405 3 C 0.005211 -0.054233 0.000339 0.001184 0.000207 -0.008943 4 C 0.000207 0.000339 -0.054233 -0.008943 0.005211 0.001184 5 C 0.000374 -0.001130 0.377117 -0.035405 -0.025870 -0.001340 6 C -0.007199 0.000339 -0.054233 0.370460 0.364840 -0.013114 7 H 0.567511 -0.007031 0.000054 0.000862 -0.001473 -0.041528 8 H -0.007031 0.617625 -0.000315 -0.000051 0.000054 0.005750 9 H 0.000054 -0.000315 0.617626 0.005750 -0.007031 -0.000051 10 H 0.000862 -0.000051 0.005750 0.575630 -0.041528 -0.003860 11 H -0.001473 0.000054 -0.007031 -0.041528 0.567511 0.000862 12 H -0.041528 0.005750 -0.000051 -0.003860 0.000862 0.575630 13 H -0.000208 -0.007031 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005750 -0.000051 -0.000174 -0.000008 0.005008 15 H -0.000008 -0.000051 0.005750 0.005008 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007031 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008943 0.001184 0.000207 2 C -0.025870 -0.035405 -0.001340 0.000374 3 C 0.364840 0.370460 -0.013114 -0.007199 4 C -0.007199 -0.013114 0.370460 0.364840 5 C 0.000374 -0.001340 -0.035405 -0.025870 6 C 0.000207 0.001184 -0.008943 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007031 0.005750 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005750 -0.007031 10 H -0.000008 -0.000174 0.005008 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005008 -0.000174 -0.000008 13 H 0.567511 -0.041528 0.000862 -0.001473 14 H -0.041528 0.575630 -0.003860 0.000862 15 H 0.000862 -0.003860 0.575630 -0.041528 16 H -0.001473 0.000862 -0.041528 0.567511 Mulliken charges: 1 1 C -0.338342 2 C -0.020158 3 C -0.338340 4 C -0.338341 5 C -0.020159 6 C -0.338342 7 H 0.144314 8 H 0.117047 9 H 0.117047 10 H 0.145583 11 H 0.144314 12 H 0.145584 13 H 0.144314 14 H 0.145583 15 H 0.145583 16 H 0.144313 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048445 2 C 0.096889 3 C -0.048444 4 C -0.048444 5 C 0.096888 6 C -0.048445 APT charges: 1 1 C 0.081406 2 C -0.122214 3 C 0.081409 4 C 0.081408 5 C -0.122214 6 C 0.081407 7 H -0.008534 8 H 0.004253 9 H 0.004252 10 H -0.013893 11 H -0.008534 12 H -0.013892 13 H -0.008534 14 H -0.013893 15 H -0.013893 16 H -0.008535 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058980 2 C -0.117961 3 C 0.058982 4 C 0.058981 5 C -0.117962 6 C 0.058980 Electronic spatial extent (au): = 605.4515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0612 Tot= 0.0612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4902 YY= -35.5682 ZZ= -35.6109 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6005 YY= 2.3216 ZZ= 2.2789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2119 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5227 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5483 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0578 YYYY= -319.0628 ZZZZ= -94.8461 XXXY= -0.0001 XXXZ= -0.0003 YYYX= 0.0000 YYYZ= 0.0002 ZZZX= -0.0002 ZZZY= 0.0002 XXYY= -119.4646 XXZZ= -79.0098 YYZZ= -70.2700 XXYZ= 0.0001 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 2.251562066226D+02 E-N=-9.924598006983D+02 KE= 2.321694302182D+02 Exact polarizability: 72.787 0.000 80.952 0.000 0.000 55.245 Approx polarizability: 124.872 0.000 140.135 0.000 0.000 81.679 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 --- -532.1824 -11.2384 -0.0007 -0.0006 -0.0003 2.2246 Low frequencies --- 7.6931 133.8958 260.0194 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5944322 1.2032512 0.5232317 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 -- -532.1824 133.8958 260.0194 Red. masses -- 9.1924 2.2395 6.7953 Frc consts -- 1.5339 0.0237 0.2707 IR Inten -- 0.3284 0.0000 0.2925 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 0.04 -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 0.04 -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 0.04 0.02 0.11 0.22 -0.17 0.14 -0.02 0.01 15 1 -0.15 0.04 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 -- 339.0064 382.9658 400.7518 Red. masses -- 4.4924 2.0921 2.0882 Frc consts -- 0.3042 0.1808 0.1976 IR Inten -- 0.0000 5.5568 0.1582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.05 0.08 -0.01 0.09 -0.04 -0.04 -0.05 2 6 0.00 0.13 0.00 -0.15 0.00 0.00 0.17 0.00 0.11 3 6 0.21 0.16 0.05 0.08 0.01 0.09 -0.04 0.04 -0.05 4 6 0.21 -0.16 -0.05 0.08 -0.01 -0.09 0.04 0.04 -0.05 5 6 0.00 -0.13 0.00 -0.15 0.00 0.00 -0.17 0.00 0.11 6 6 -0.21 -0.16 0.05 0.08 0.01 -0.09 0.04 -0.04 -0.05 7 1 -0.24 0.15 -0.04 0.02 0.00 0.05 0.07 0.02 -0.10 8 1 0.00 0.17 0.00 -0.54 0.00 -0.06 0.52 0.00 0.17 9 1 0.00 -0.17 0.00 -0.54 0.00 0.06 -0.52 0.00 0.17 10 1 -0.21 -0.16 0.05 0.26 -0.01 -0.09 0.18 -0.16 -0.06 11 1 -0.24 -0.15 0.04 0.02 0.00 -0.05 -0.07 0.02 -0.10 12 1 -0.21 0.16 -0.05 0.26 0.01 0.09 -0.18 -0.16 -0.06 13 1 0.24 0.15 0.04 0.02 0.00 0.05 0.07 -0.02 -0.10 14 1 0.21 0.16 0.05 0.26 -0.01 0.09 -0.18 0.16 -0.06 15 1 0.21 -0.16 -0.05 0.26 0.01 -0.09 0.18 0.16 -0.06 16 1 0.24 -0.15 -0.04 0.02 0.00 -0.05 -0.07 -0.02 -0.10 7 8 9 A A A Frequencies -- 403.3022 436.5630 746.9950 Red. masses -- 1.7300 1.8299 1.4155 Frc consts -- 0.1658 0.2055 0.4654 IR Inten -- 2.7569 0.0485 0.0121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.04 -0.03 0.09 0.02 0.00 0.03 0.01 2 6 0.02 0.00 -0.12 0.10 0.00 -0.09 0.13 0.00 0.00 3 6 -0.01 -0.09 0.04 -0.03 -0.09 0.02 0.00 -0.03 0.01 4 6 -0.01 0.09 -0.04 0.03 -0.09 0.02 0.00 -0.03 0.01 5 6 0.02 0.00 0.12 -0.10 0.00 -0.09 -0.13 0.00 0.00 6 6 -0.01 -0.09 -0.04 0.03 0.09 0.02 0.00 0.03 0.01 7 1 0.02 -0.04 0.28 0.01 -0.03 0.26 -0.38 0.02 -0.13 8 1 0.07 0.00 -0.11 0.26 0.00 -0.06 -0.23 0.00 -0.06 9 1 0.07 0.00 0.11 -0.26 0.00 -0.06 0.23 0.00 -0.06 10 1 -0.06 -0.37 -0.06 0.10 0.34 0.04 -0.21 -0.08 0.01 11 1 0.02 0.04 -0.28 -0.01 -0.03 0.26 0.38 0.02 -0.13 12 1 -0.06 0.37 0.06 -0.10 0.34 0.04 0.21 -0.08 0.01 13 1 0.02 0.04 0.28 0.01 0.03 0.26 -0.38 -0.02 -0.13 14 1 -0.06 -0.37 0.06 -0.10 -0.34 0.04 0.21 0.08 0.01 15 1 -0.06 0.37 -0.06 0.10 -0.34 0.04 -0.21 0.08 0.01 16 1 0.02 -0.04 -0.28 -0.01 0.03 0.26 0.38 -0.02 -0.13 10 11 12 A A A Frequencies -- 767.7892 783.9254 833.6488 Red. masses -- 1.4568 1.1048 1.0999 Frc consts -- 0.5060 0.4000 0.4504 IR Inten -- 39.9715 2.2740 22.7135 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 0.00 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 0.00 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 0.30 -0.07 0.20 -0.37 -0.06 -0.01 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 0.28 0.19 -0.03 0.32 0.06 -0.02 11 1 -0.39 0.01 0.06 -0.30 -0.07 0.20 0.37 -0.06 -0.01 12 1 0.14 -0.03 0.02 -0.28 0.19 -0.03 -0.32 0.06 -0.02 13 1 -0.39 0.01 -0.06 -0.30 -0.07 -0.20 0.37 -0.06 0.01 14 1 0.14 0.03 0.02 0.28 0.19 0.03 0.32 0.06 0.02 15 1 0.14 -0.03 -0.02 -0.28 0.19 0.03 -0.32 0.06 0.02 16 1 -0.39 -0.01 0.06 0.30 -0.07 -0.20 -0.37 -0.06 0.01 13 14 15 A A A Frequencies -- 864.2923 961.6121 981.5096 Red. masses -- 1.1931 1.0613 1.2479 Frc consts -- 0.5251 0.5782 0.7083 IR Inten -- 0.0000 0.0000 2.4842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 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 0.03 -0.06 0.01 0.01 -0.03 -0.04 0.02 -0.01 4 6 0.00 -0.03 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 -0.03 -0.06 -0.01 -0.01 -0.03 0.04 -0.02 -0.01 7 1 -0.30 0.08 -0.17 0.21 0.17 -0.16 0.35 0.01 0.08 8 1 0.00 -0.12 0.00 0.00 -0.22 0.00 -0.29 0.00 -0.06 9 1 0.00 0.12 0.00 0.00 0.22 0.00 0.29 0.00 -0.06 10 1 0.29 0.16 -0.05 -0.22 0.28 -0.01 -0.27 0.03 0.00 11 1 -0.30 -0.08 0.17 0.21 -0.17 0.16 -0.35 0.01 0.08 12 1 0.29 -0.16 0.05 -0.22 -0.28 0.01 0.27 0.03 0.00 13 1 0.30 0.08 0.17 -0.21 0.17 0.16 0.35 -0.01 0.08 14 1 -0.29 -0.16 -0.05 0.22 -0.28 -0.01 0.27 -0.03 0.00 15 1 -0.29 0.16 0.05 0.22 0.28 0.01 -0.27 -0.03 0.00 16 1 0.30 -0.08 -0.17 -0.21 -0.17 -0.16 -0.35 -0.01 0.08 16 17 18 A A A Frequencies -- 991.1495 1013.1838 1020.9294 Red. masses -- 1.0817 1.3831 1.2404 Frc consts -- 0.6261 0.8366 0.7618 IR Inten -- 0.0904 0.2621 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 0.06 0.03 8 1 0.00 0.28 0.00 0.20 0.00 0.01 0.00 -0.01 0.00 9 1 0.00 0.28 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 -0.06 -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 0.06 -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 -0.06 0.03 19 20 21 A A A Frequencies -- 1037.5916 1039.9133 1079.9774 Red. masses -- 1.4054 1.4103 1.3605 Frc consts -- 0.8914 0.8986 0.9349 IR Inten -- 0.1327 42.6201 0.0440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.02 0.00 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 0.00 -0.08 0.03 -0.01 0.08 0.01 4 6 0.01 -0.09 0.02 0.00 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 0.00 -0.08 -0.03 0.01 -0.08 0.01 7 1 0.12 0.24 -0.20 -0.13 0.18 -0.20 -0.13 -0.16 0.10 8 1 0.33 0.00 0.07 0.44 0.00 0.09 0.41 0.00 0.03 9 1 -0.33 0.00 0.07 0.44 0.00 -0.09 -0.41 0.00 0.03 10 1 -0.25 -0.08 0.00 0.20 0.07 -0.01 -0.32 0.03 0.03 11 1 -0.12 0.24 -0.20 -0.13 -0.18 0.20 0.13 -0.16 0.10 12 1 0.25 -0.08 0.00 0.20 -0.07 0.01 0.32 0.03 0.03 13 1 0.12 -0.24 -0.20 -0.13 -0.18 -0.20 -0.13 0.16 0.10 14 1 0.25 0.08 0.00 0.20 0.07 0.01 0.32 -0.03 0.03 15 1 -0.25 0.08 0.00 0.20 -0.07 -0.01 -0.32 -0.03 0.03 16 1 -0.12 -0.24 -0.20 -0.13 0.18 0.20 0.13 0.16 0.10 22 23 24 A A A Frequencies -- 1080.9740 1284.7932 1287.3448 Red. masses -- 1.3339 1.3791 2.1691 Frc consts -- 0.9183 1.3412 2.1180 IR Inten -- 7.0953 0.8797 0.2188 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 -0.05 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 -0.05 -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 -0.05 0.43 0.07 15 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 -0.05 -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 -- 1294.3152 1304.3687 1447.5814 Red. masses -- 2.0120 1.2588 1.3222 Frc consts -- 1.9859 1.2618 1.6324 IR Inten -- 0.5649 0.0000 4.0080 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 0.02 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 0.02 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 0.02 -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 0.02 -0.01 0.03 0.05 -0.06 -0.20 -0.27 28 29 30 A A A Frequencies -- 1459.3668 1543.2036 1557.0636 Red. masses -- 1.1887 1.3402 1.2930 Frc consts -- 1.4916 1.8804 1.8469 IR Inten -- 0.0000 0.3480 5.4735 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 -0.20 0.31 0.03 0.15 -0.33 0.02 0.15 -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 0.20 -0.31 0.03 -0.15 0.33 -0.02 0.15 -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 -0.15 -0.33 0.02 -0.15 -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 0.15 0.33 -0.02 -0.15 -0.33 31 32 33 A A A Frequencies -- 1574.8598 1638.6025 3133.6541 Red. masses -- 1.8746 3.4677 1.0845 Frc consts -- 2.7393 5.4857 6.2748 IR Inten -- 0.1990 0.0000 8.7252 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 0.02 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 -0.02 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 -0.02 15 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 0.02 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 -- 3136.9943 3147.4293 3151.5514 Red. masses -- 1.0857 1.0582 1.0613 Frc consts -- 6.2946 6.1764 6.2106 IR Inten -- 33.3174 0.0000 10.5799 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 -- 3156.5733 3162.3125 3225.7662 Red. masses -- 1.0552 1.0596 1.1166 Frc consts -- 6.1948 6.2430 6.8455 IR Inten -- 31.5314 5.2777 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 -0.02 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 0.02 -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 0.02 0.31 15 1 0.00 0.02 0.37 0.01 0.02 0.36 0.00 -0.02 -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 -- 3226.9017 3236.8980 3240.7030 Red. masses -- 1.1156 1.1149 1.1143 Frc consts -- 6.8445 6.8824 6.8952 IR Inten -- 1.1624 14.5314 48.3833 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 -0.10 0.00 0.00 0.00 0.02 0.00 -0.10 9 1 0.02 0.00 0.10 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 -- 406.25008 505.84797 791.27477 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21320 0.17122 0.10946 Rotational constants (GHZ): 4.44244 3.56775 2.28080 1 imaginary frequencies ignored. Zero-point vibrational energy 369468.3 (Joules/Mol) 88.30505 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.65 374.11 487.75 551.00 576.59 (Kelvin) 580.26 628.12 1074.76 1104.68 1127.89 1199.43 1243.52 1383.54 1412.17 1426.04 1457.74 1468.89 1492.86 1496.20 1553.84 1555.28 1848.53 1852.20 1862.23 1876.69 2082.74 2099.70 2220.32 2240.26 2265.87 2357.58 4508.62 4513.43 4528.44 4534.37 4541.60 4549.86 4641.15 4642.79 4657.17 4662.64 Zero-point correction= 0.140723 (Hartree/Particle) Thermal correction to Energy= 0.147067 Thermal correction to Enthalpy= 0.148011 Thermal correction to Gibbs Free Energy= 0.111299 Sum of electronic and zero-point Energies= -234.402356 Sum of electronic and thermal Energies= -234.396012 Sum of electronic and thermal Enthalpies= -234.395068 Sum of electronic and thermal Free Energies= -234.431780 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.286 24.530 77.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.508 18.568 11.549 Vibration 1 0.613 1.919 2.889 Vibration 2 0.668 1.746 1.662 Vibration 3 0.719 1.598 1.217 Vibration 4 0.752 1.507 1.027 Vibration 5 0.767 1.468 0.960 Vibration 6 0.769 1.463 0.951 Vibration 7 0.797 1.391 0.837 Q Log10(Q) Ln(Q) Total Bot 0.640008D-51 -51.193814 -117.878114 Total V=0 0.342104D+14 13.534158 31.163550 Vib (Bot) 0.151695D-63 -63.819029 -146.948744 Vib (Bot) 1 0.152106D+01 0.182146 0.419407 Vib (Bot) 2 0.746982D+00 -0.126690 -0.291714 Vib (Bot) 3 0.548077D+00 -0.261159 -0.601340 Vib (Bot) 4 0.471138D+00 -0.326852 -0.752604 Vib (Bot) 5 0.444510D+00 -0.352118 -0.810782 Vib (Bot) 6 0.440872D+00 -0.355688 -0.819001 Vib (Bot) 7 0.397063D+00 -0.401140 -0.923660 Vib (V=0) 0.810855D+01 0.908943 2.092920 Vib (V=0) 1 0.210113D+01 0.322453 0.742476 Vib (V=0) 2 0.139888D+01 0.145780 0.335671 Vib (V=0) 3 0.124188D+01 0.094080 0.216628 Vib (V=0) 4 0.118700D+01 0.074451 0.171430 Vib (V=0) 5 0.116902D+01 0.067822 0.156167 Vib (V=0) 6 0.116661D+01 0.066925 0.154101 Vib (V=0) 7 0.113848D+01 0.056326 0.129696 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144350D+06 5.159417 11.879996 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004248 0.000001124 0.000002200 2 6 -0.000007364 -0.000000126 -0.000007358 3 6 -0.000004299 -0.000001092 0.000002176 4 6 0.000004300 -0.000000946 0.000002202 5 6 0.000007253 -0.000000101 -0.000007596 6 6 0.000004387 0.000000936 0.000002215 7 1 0.000000154 -0.000006077 0.000002897 8 1 0.000001388 0.000000010 0.000008676 9 1 -0.000001434 0.000000025 0.000008693 10 1 0.000001519 -0.000000513 -0.000005692 11 1 -0.000000149 -0.000006089 0.000002920 12 1 -0.000001526 -0.000000497 -0.000005721 13 1 0.000000213 0.000006155 0.000002881 14 1 -0.000001562 0.000000475 -0.000005766 15 1 0.000001483 0.000000565 -0.000005727 16 1 -0.000000116 0.000006152 0.000002999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008693 RMS 0.000004075 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008810 RMS 0.000003025 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 --- -0.03683 0.00226 0.00730 0.00806 0.01303 Eigenvalues --- 0.01450 0.02372 0.02475 0.02973 0.03104 Eigenvalues --- 0.03789 0.03891 0.04159 0.04859 0.05282 Eigenvalues --- 0.05338 0.05492 0.05497 0.05608 0.05877 Eigenvalues --- 0.06534 0.06993 0.07611 0.10542 0.10797 Eigenvalues --- 0.12087 0.13107 0.17797 0.34676 0.34922 Eigenvalues --- 0.35534 0.35672 0.35861 0.36062 0.36089 Eigenvalues --- 0.36130 0.36155 0.36373 0.37889 0.43300 Eigenvalues --- 0.43561 0.51518 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D6 D41 1 -0.57628 0.57628 -0.11772 0.11772 -0.11772 D21 D33 D5 D18 D38 1 0.11772 -0.11544 0.11544 0.11543 -0.11543 Angle between quadratic step and forces= 66.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005324 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 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R2 4.16949 0.00001 0.00000 0.00030 0.00030 4.16978 R3 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R4 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R5 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16949 0.00001 0.00000 0.00030 0.00030 4.16978 R8 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R9 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R10 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R11 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R12 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R13 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R16 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 A1 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A2 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A3 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A4 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A5 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57971 A6 1.99720 0.00000 0.00000 0.00002 0.00002 1.99721 A7 2.13366 0.00000 0.00000 0.00000 0.00000 2.13366 A8 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A9 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A10 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A11 2.08978 0.00000 0.00000 0.00000 0.00000 2.08979 A12 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A13 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A14 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57971 A15 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 A16 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A17 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57971 A18 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A19 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A20 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A21 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 A22 2.13367 0.00000 0.00000 0.00000 0.00000 2.13366 A23 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A24 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A25 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A26 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57971 A27 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A28 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A29 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A30 1.99720 0.00000 0.00000 0.00001 0.00001 1.99721 D1 1.12057 0.00000 0.00000 0.00005 0.00005 1.12062 D2 -1.64454 0.00000 0.00000 -0.00003 -0.00003 -1.64456 D3 3.08339 0.00000 0.00000 0.00003 0.00003 3.08342 D4 0.31828 0.00000 0.00000 -0.00004 -0.00004 0.31824 D5 -0.59386 0.00000 0.00000 0.00009 0.00009 -0.59376 D6 2.92422 0.00000 0.00000 0.00002 0.00002 2.92424 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09396 0.00000 0.00000 0.00000 0.00000 -2.09396 D9 2.17986 0.00000 0.00000 -0.00001 -0.00001 2.17985 D10 -2.17985 0.00000 0.00000 0.00000 0.00000 -2.17985 D11 2.00937 0.00000 0.00000 0.00000 0.00000 2.00938 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09396 0.00000 0.00000 -0.00001 -0.00001 2.09396 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00937 0.00000 0.00000 -0.00001 -0.00001 -2.00938 D16 -1.12058 0.00000 0.00000 -0.00004 -0.00004 -1.12062 D17 -3.08340 0.00000 0.00000 -0.00002 -0.00002 -3.08342 D18 0.59385 0.00000 0.00000 -0.00009 -0.00009 0.59376 D19 1.64453 0.00000 0.00000 0.00003 0.00003 1.64456 D20 -0.31829 0.00000 0.00000 0.00005 0.00005 -0.31824 D21 -2.92422 0.00000 0.00000 -0.00002 -0.00002 -2.92424 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09396 D24 -2.17984 0.00000 0.00000 -0.00001 -0.00001 -2.17985 D25 2.17986 0.00000 0.00000 -0.00001 -0.00001 2.17985 D26 -2.00936 0.00000 0.00000 -0.00002 -0.00002 -2.00938 D27 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D28 -2.09395 0.00000 0.00000 -0.00001 -0.00001 -2.09396 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 2.00938 0.00000 0.00000 0.00000 0.00000 2.00938 D31 1.12057 0.00000 0.00000 0.00005 0.00005 1.12062 D32 -1.64454 0.00000 0.00000 -0.00002 -0.00002 -1.64456 D33 -0.59386 0.00000 0.00000 0.00010 0.00010 -0.59376 D34 2.92421 0.00000 0.00000 0.00002 0.00002 2.92424 D35 3.08339 0.00000 0.00000 0.00003 0.00003 3.08342 D36 0.31828 0.00000 0.00000 -0.00004 -0.00004 0.31824 D37 -1.12057 0.00000 0.00000 -0.00004 -0.00004 -1.12062 D38 0.59386 0.00000 0.00000 -0.00009 -0.00009 0.59376 D39 -3.08339 0.00000 0.00000 -0.00003 -0.00003 -3.08342 D40 1.64453 0.00000 0.00000 0.00003 0.00003 1.64456 D41 -2.92422 0.00000 0.00000 -0.00002 -0.00002 -2.92424 D42 -0.31829 0.00000 0.00000 0.00005 0.00005 -0.31824 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000149 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-2.782210D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2064 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2064 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4945 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7357 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9289 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9379 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5124 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4311 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2499 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1505 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1505 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4945 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7358 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9288 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9378 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5124 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4311 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4945 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5124 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9379 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.929 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7356 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4311 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2501 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1504 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1504 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4945 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5124 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9378 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9289 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7357 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4311 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.204 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2251 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6655 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2363 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0255 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5453 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9749 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8966 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8962 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1287 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0002 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9754 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0002 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1283 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.2044 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6658 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0252 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2247 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2366 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5456 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0005 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9757 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8958 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.897 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1279 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0006 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9745 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0006 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1291 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.2038 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2252 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0258 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5452 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6652 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2362 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.2042 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0255 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6655 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2249 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5455 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2365 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RB3LYP|6-31G(d)|C6H10|CYK13|15-Oct -2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||2-10-3 boat tsopt 6-31G||0,1|C,-1.1027872791,1.2204244849,0.1 766718133|C,-1.4283264112,0.0004869027,-0.4123676301|C,-1.1036218393,- 1.2196716871,0.1766743021|C,1.1027748013,-1.220430456,0.1766644602|C,1 .4283135891,-0.0004898365,-0.4123692576|C,1.1036094869,1.2196681189,0. 1766749418|H,-1.327312087,2.1476296248,-0.3442971101|H,-1.6140719832,0 .0005493875,-1.4875760528|H,1.6140575381,-0.0005486468,-1.4875780763|H ,1.1133556214,1.2993294548,1.2605544953|H,1.3287702734,2.1467211242,-0 .3442902913|H,-1.1124803786,1.3000964598,1.2605510562|H,-1.328784767,- 2.1467246988,-0.3442897871|H,-1.1133647689,-1.2993324021,1.2605539205| H,1.1124711542,-1.3001100079,1.2605430425|H,1.3272972399,-2.1476321624 ,-0.3443115966||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5430788|RMS D=9.859e-009|RMSF=4.075e-006|ZeroPoint=0.1407231|Thermal=0.1470667|Dip ole=-0.000002,-0.0000048,0.0240691|DipoleDeriv=0.0857778,-0.0092019,0. 0600314,0.0200903,0.0686877,-0.0417732,-0.1273391,-0.0282683,0.0897528 ,-0.4493758,0.0001344,-0.0215877,0.0001358,-0.0533568,0.0000077,0.2142 669,-0.0000714,0.1360902,0.0857736,0.0091915,0.0600596,-0.020101,0.068 6985,0.0417313,-0.12732,0.0283528,0.0897549,0.0857791,-0.0092019,-0.06 00311,0.0200881,0.0686899,0.0417728,0.1273395,0.028268,0.0897554,-0.44 93758,0.0001347,0.0215885,0.0001381,-0.0533565,-0.0000078,-0.2142657,0 .0000721,0.1360902,0.0857717,0.009191,-0.0600599,-0.0201024,0.0686956, -0.0417313,0.127319,-0.0283537,0.0897531,0.0302898,0.0935573,-0.020774 5,0.0478357,-0.0701433,0.0406539,-0.0115095,0.0525415,0.0142519,0.1226 681,-0.0000328,-0.0153335,-0.0000331,0.0265588,0.000005,-0.0975656,0.0 000332,-0.1364682,0.1226681,-0.000033,0.0153331,-0.0000334,0.0265583,- 0.0000046,0.0975654,-0.0000326,-0.1364689,0.0473186,-0.0381505,0.01097 52,-0.0161679,0.0148202,0.0179348,-0.0169508,-0.0271322,-0.1038163,0.0 301926,-0.0936261,0.0208023,-0.0479047,-0.0700464,0.0406391,0.0115453, 0.052533,0.0142524,0.0473561,0.0381286,-0.0109627,0.0161457,0.0147828, 0.0179422,0.0169322,-0.027144,-0.103816,0.0301923,-0.0936267,-0.020802 6,-0.0479051,-0.0700471,-0.0406393,-0.0115455,-0.052533,0.0142523,0.04 73181,-0.0381503,-0.0109755,-0.0161679,0.0148198,-0.0179351,0.0169506, 0.0271325,-0.1038174,0.0473561,0.0381289,0.0109622,0.016146,0.0147823, -0.017941,-0.0169327,0.0271449,-0.1038168,0.0302894,0.0935569,0.020775 ,0.0478357,-0.0701437,-0.0406545,0.01151,-0.0525429,0.0142506|Polar=72 .7874937,0.0027662,80.9521744,-0.0000298,0.0000423,55.2454726|PG=C01 [ X(C6H10)]|NImag=1||0.07397171,-0.03038434,0.69603662,0.06107694,0.0171 3120,0.64178820,-0.05310376,-0.05630286,-0.03835867,0.20189642,0.00131 634,-0.29544192,-0.09393642,0.00016637,0.68780694,-0.03781038,-0.11961 290,-0.16766721,0.12415695,-0.00004260,0.65076396,0.04435866,0.0263443 4,0.01754063,-0.05306617,-0.00148234,-0.03772869,0.07401411,-0.0264151 8,-0.05907009,0.00058305,0.05613691,-0.29547903,0.11963903,0.03081120, 0.69599523,0.01754002,-0.00059508,0.01800782,-0.03829475,0.09396342,-0 .16766779,0.06106758,-0.01717329,0.64178808,-0.04237520,-0.02888829,-0 .01345861,-0.01966648,0.07023773,-0.00199373,0.07632730,-0.03264381,0. 01703542,0.07397126,-0.02888832,-0.01855112,-0.00558770,-0.00135744,0. 02843186,-0.00215974,0.03257077,-0.03017509,0.00628406,-0.03038363,0.6 9603613,0.01345857,0.00558767,0.00539840,-0.00023499,-0.01366919,-0.00 073282,-0.01703160,0.00629601,-0.01862295,-0.06107550,-0.01713096,0.64 178894,-0.01966641,-0.00135748,0.00023499,-0.02009503,-0.00001580,0.00 605011,-0.01971356,0.00139039,0.00022564,-0.05310356,-0.05630289,0.038 35814,0.20189607,0.07023763,0.02843178,0.01366913,-0.00001580,-0.06629 319,-0.00000201,-0.07020475,0.02847910,-0.01366907,0.00131645,-0.29544 275,0.09393526,0.00016678,0.68780699,0.00199396,0.00215983,-0.00073277 ,-0.00605005,0.00000179,0.00656474,0.00199193,-0.00216095,-0.00073294, 0.03781005,0.11961217,-0.16766622,-0.12415588,0.00004271,0.65076281,0. 07632701,0.03257059,0.01703145,-0.01971350,-0.07020456,-0.00199211,-0. 04233555,0.02890454,-0.01345460,0.04435849,0.02634431,-0.01754058,-0.0 5306614,-0.00148235,0.03772837,0.07401399,-0.03264357,-0.03017495,-0.0 0629591,0.00139039,0.02847892,0.00216103,0.02890452,-0.01859073,0.0055 9673,-0.02641515,-0.05906981,-0.00058323,0.05613666,-0.29547826,-0.119 63912,0.03081081,0.69599388,-0.01703567,-0.00628420,-0.01862298,-0.000 22562,0.01366928,-0.00073286,0.01345479,-0.00559688,0.00539838,-0.0175 4018,0.00059475,0.01800791,0.03829454,-0.09396309,-0.16766798,-0.06106 598,0.01717336,0.64178833,-0.03975899,0.05992632,-0.03432315,0.0037656 4,-0.01389942,0.00566346,0.00196526,0.00046065,-0.00332016,0.00245447, 0.00209678,-0.00017525,-0.00000326,-0.00295628,-0.00083005,-0.00661915 ,0.00773368,-0.00289977,0.04203428,0.04806101,-0.26068771,0.11665543,0 .00829904,-0.01853997,0.01640898,-0.00221906,-0.00332591,-0.00414745,- 0.00019846,0.00031883,-0.00012707,0.00015544,-0.00009823,-0.00007519,- 0.00078708,0.00021298,-0.00006749,-0.05259733,0.27677093,-0.03360817,0 .11823760,-0.12603710,0.00468312,-0.01204561,0.00926108,-0.00061220,-0 .00280883,-0.00017797,-0.00129695,-0.00076916,0.00001664,0.00009472,0. 00132534,0.00037645,0.00217808,-0.00223579,-0.00041057,0.03452259,-0.1 2652455,0.12508258,0.00174088,-0.00087794,-0.00858182,-0.04729883,-0.0 0000394,-0.04135189,0.00174336,0.00087781,-0.00856090,0.00102761,0.000 44210,0.00063642,0.00137696,-0.00000064,0.00068803,0.00102700,-0.00044 251,0.00063658,-0.00419260,-0.00028266,0.00127138,0.03628783,-0.002925 58,0.00142204,-0.03065940,-0.00000385,-0.05834618,0.00001387,0.0029254 0,0.00141954,0.03066529,0.00030493,0.00039008,-0.00021095,-0.00000059, -0.00035230,-0.00000024,-0.00030537,0.00039058,0.00021051,0.00047461,0 .00116796,0.00030688,0.00000865,0.06143139,-0.00136110,0.00106587,-0.0 1245448,-0.05036823,0.00001700,-0.31614923,-0.00136182,-0.00106498,-0. 01245458,0.00012083,0.00015432,-0.00005581,-0.00021582,0.00000009,-0.0 0045128,0.00012075,-0.00015441,-0.00005582,0.00111140,-0.00011845,0.00 102082,0.05598663,-0.00001890,0.33778063,0.00102760,0.00044211,-0.0006 3642,0.00137696,-0.00000064,-0.00068803,0.00102698,-0.00044250,-0.0006 3659,0.00174094,-0.00087799,0.00858183,-0.04729870,-0.00000409,0.04135 142,0.00174339,0.00087780,0.00856088,-0.00017298,-0.00004227,0.0000148 9,-0.00090829,0.00000036,0.00007448,0.03628767,0.00030493,0.00039008,0 .00021095,-0.00000059,-0.00035230,0.00000024,-0.00030537,0.00039058,-0 .00021050,-0.00292554,0.00142186,0.03065952,-0.00000402,-0.05834613,-0 .00001305,0.00292534,0.00141953,-0.03066524,0.00000995,-0.00004166,0.0 0001573,0.00000036,0.00014639,-0.00000003,0.00000885,0.06143153,-0.000 12083,-0.00015432,-0.00005581,0.00021582,-0.00000008,-0.00045128,-0.00 012075,0.00015441,-0.00005582,0.00136108,-0.00106577,-0.01245444,0.050 36775,-0.00001613,-0.31614907,0.00136181,0.00106499,-0.01245469,0.0001 0240,-0.00005519,-0.00001995,-0.00007448,0.00000003,0.00035039,-0.0559 8610,0.00001793,0.33778051,-0.01634131,-0.00414855,-0.00989479,0.00085 233,0.00750535,0.00072037,0.00444570,-0.00392465,0.00197826,-0.0087191 6,-0.00409923,0.00101074,0.00022393,0.01165271,0.01151924,-0.01971241, -0.00897808,-0.00865469,-0.00072277,0.00013049,0.00004806,0.00031632,0 .00023867,-0.00005942,0.00655249,0.00254231,0.00244667,0.03377462,-0.0 0101067,-0.00036719,-0.00064594,-0.00007029,0.00080294,-0.00010406,0.0 0049742,-0.00027384,0.00008902,-0.00011601,0.00130910,-0.00047302,-0.0 0062949,0.00342940,-0.02964706,-0.00018345,-0.06022358,-0.01570756,-0. 00004822,0.00008620,0.00009749,0.00003035,-0.00001465,0.00004163,0.001 31858,-0.00436386,-0.00223285,-0.00128591,0.05450304,0.00039391,-0.000 04255,-0.00200689,0.00014592,0.00013484,0.00070184,0.00008642,-0.00016 991,-0.00019731,0.00007274,0.00130388,0.00102821,0.00015935,0.00068519 ,-0.01230314,0.00303643,-0.01770422,-0.33787633,-0.00002210,-0.0001359 8,0.00024948,-0.00020848,0.00015955,0.00017126,0.00073636,-0.00232832, 0.00057294,-0.00443725,0.02146727,0.35743493,-0.00662397,-0.00772903,0 .00289966,-0.00000135,0.00295624,0.00082999,0.00245319,-0.00209828,0.0 0017514,0.00196642,-0.00046430,0.00331737,0.00376944,0.01388427,-0.005 65217,-0.03983309,-0.06007797,0.03440295,0.00072367,0.00018830,-0.0004 8191,-0.00017295,-0.00000986,-0.00010244,-0.00419274,-0.00047093,-0.00 111147,0.00067148,0.00095991,-0.00053002,0.04210657,0.00079176,0.00021 774,-0.00006946,-0.00015550,-0.00010015,-0.00007576,0.00019700,0.00032 013,-0.00012719,0.00221540,-0.00332704,-0.00414975,-0.00831430,-0.0185 4384,0.01641272,-0.04821262,-0.26061443,0.11663133,-0.00018834,0.00065 386,-0.00004887,0.00004236,-0.00004169,-0.00005512,0.00028634,0.001168 09,-0.00011769,0.00106873,0.00451668,-0.00258341,0.05275841,0.27669962 ,-0.00217964,-0.00223432,-0.00041057,-0.00009382,0.00132542,0.00037644 ,0.00129644,-0.00077006,0.00001663,0.00061028,-0.00280927,-0.00017796, -0.00469141,-0.01204247,0.00926108,0.03368913,0.11821397,-0.12603614,0 .00048187,-0.00004919,0.00043829,-0.00001487,0.00001574,-0.00001995,-0 .00127118,0.00030774,0.00102083,0.00670233,0.02580431,-0.01089943,-0.0 3460919,-0.12650022,0.12508155,-0.01970602,0.00895040,0.00864441,0.000 21638,-0.01165067,-0.01153950,-0.00871632,0.00410613,-0.00101107,0.004 44808,0.00392146,-0.00197821,0.00084724,-0.00750540,-0.00072049,-0.016 33786,0.00415956,0.00989434,0.00067010,-0.00106611,-0.00668462,0.00654 981,-0.00254980,-0.00244819,0.00031612,-0.00023890,0.00005945,-0.00102 174,0.00030403,0.00102873,-0.00072280,-0.00012994,-0.00004800,0.033776 36,0.00015572,-0.06022991,-0.01571445,0.00063171,0.00343677,-0.0296392 1,0.00012287,0.00130619,-0.00047240,-0.00050067,-0.00027619,0.00009037 ,0.00007026,0.00080803,-0.00010356,0.00102162,-0.00037072,-0.00065273, -0.00095731,0.00451815,0.02580885,-0.00132605,-0.00436123,-0.00223114, -0.00003057,-0.00001447,0.00004159,-0.00030274,0.00083560,-0.00000798, 0.00004877,0.00008625,0.00009752,0.00130007,0.05450146,-0.00304808,-0. 01770316,-0.33787623,-0.00015888,0.00068522,-0.01230306,-0.00007187,0. 00130397,0.00102821,-0.00008652,-0.00016983,-0.00019730,-0.00014584,0. 00013492,0.00070183,-0.00039397,-0.00004226,-0.00200686,0.00052826,-0. 00258382,-0.01089952,-0.00073794,-0.00232779,0.00057296,0.00020859,0.0 0015941,0.00017126,-0.00102874,-0.00000728,0.00208151,0.00002200,-0.00 013600,0.00024947,0.00445148,0.02146531,0.35743480,0.00196639,-0.00046 430,-0.00331737,0.00376949,0.01388436,0.00565220,-0.03983335,-0.060078 53,-0.03440326,-0.00662408,-0.00772910,-0.00289964,-0.00000135,0.00295 630,-0.00082998,0.00245322,-0.00209830,-0.00017516,0.00054724,0.000321 70,-0.00025938,-0.00419273,-0.00047094,0.00111147,-0.00017295,-0.00000 986,0.00010244,-0.00031396,0.00001948,-0.00005458,-0.00031675,0.000015 38,-0.00004673,-0.00006042,-0.00030208,-0.00047941,0.04210688,0.002215 41,-0.00332709,0.00414975,-0.00831439,-0.01854380,-0.01641281,-0.04821 311,-0.26061467,-0.11663112,0.00079178,0.00021775,0.00006944,-0.000155 50,-0.00010015,0.00007576,0.00019699,0.00032014,0.00012719,-0.00032290 ,-0.00122865,-0.00079113,0.00028635,0.00116809,0.00011768,0.00004236,- 0.00004169,0.00005512,0.00000832,0.00000165,0.00002029,0.00001538,0.00 000598,-0.00000579,-0.00006008,0.00018579,-0.00004278,0.05275896,0.276 69987,-0.00061028,0.00280927,-0.00017795,0.00469144,0.01204244,0.00926 108,-0.03368944,-0.11821370,-0.12603598,0.00217968,0.00223435,-0.00041 056,0.00009383,-0.00132543,0.00037644,-0.00129645,0.00077007,0.0000166 4,-0.00025884,0.00079131,0.00060626,0.00127119,-0.00030776,0.00102082, 0.00001487,-0.00001574,-0.00001995,0.00025312,0.00006993,0.00007217,0. 00004673,0.00000579,0.00007124,-0.00016909,0.00049214,0.00035010,0.034 60950,0.12650008,0.12508137,-0.00871915,-0.00409922,-0.00101073,0.0002 2393,0.01165270,-0.01151925,-0.01971246,-0.00897806,0.00865373,-0.0163 4133,-0.00414853,0.00989485,0.00085234,0.00750534,-0.00072034,0.004445 67,-0.00392463,-0.00197828,-0.00006018,0.00006024,-0.00016942,0.006552 50,0.00254232,-0.00244667,0.00031632,0.00023867,0.00005942,-0.00119812 ,-0.00027730,-0.00005650,-0.00031395,0.00000831,-0.00025312,0.00125279 ,-0.00019036,0.00082981,0.00067147,0.00106873,-0.00670240,0.03377472,- 0.00011599,0.00130910,0.00047306,-0.00062939,0.00342930,0.02964719,-0. 00018346,-0.06022363,0.01570733,-0.00101063,-0.00036718,0.00064592,-0. 00007030,0.00080292,0.00010407,0.00049742,-0.00027383,-0.00008902,0.00 030224,0.00018554,-0.00049202,0.00131859,-0.00436388,0.00223284,0.0000 3035,-0.00001465,-0.00004163,-0.00027730,-0.00013566,0.00000099,0.0000 1948,0.00000165,-0.00006993,0.00018933,-0.00029136,-0.00075710,0.00095 984,0.00451667,-0.02580441,-0.00128599,0.05450321,-0.00007270,-0.00130 390,0.00102822,-0.00015937,-0.00068529,-0.01230317,-0.00303738,0.01770 414,-0.33787635,-0.00039389,0.00004258,-0.00200693,-0.00014592,-0.0001 3487,0.00070184,-0.00008643,0.00016992,-0.00019730,-0.00047938,0.00004 311,0.00035011,-0.00073639,0.00232832,0.00057296,0.00020847,-0.0001595 5,0.00017126,0.00005651,-0.00000098,0.00012661,0.00005458,-0.00002029, 0.00007217,0.00083032,0.00075654,0.00049406,0.00052999,0.00258342,-0.0 1089945,0.00443820,-0.02146710,0.35743497,0.00444812,0.00392147,0.0019 7823,0.00084724,-0.00750546,0.00072047,-0.01633799,0.00415969,-0.00989 434,-0.01970596,0.00895051,-0.00864535,0.00021639,-0.01165080,0.011539 47,-0.00871635,0.00410614,0.00101110,-0.00031398,-0.00000810,0.0002530 7,0.00031612,-0.00023890,-0.00005945,0.00654982,-0.00254982,0.00244819 ,0.00125278,0.00018932,-0.00083031,-0.00006042,-0.00006008,0.00016909, -0.00119774,0.00027802,0.00005650,-0.00072277,-0.00012994,0.00004800,- 0.00102175,0.00030405,-0.00102871,0.03377636,-0.00050067,-0.00027619,- 0.00009038,0.00007026,0.00080803,0.00010356,0.00102165,-0.00037072,0.0 0065276,0.00015569,-0.06023024,0.01571645,0.00063181,0.00343666,0.0296 3934,0.00012288,0.00130621,0.00047234,-0.00001926,0.00000167,-0.000070 10,-0.00003057,-0.00001446,-0.00004159,-0.00132606,-0.00436125,0.00223 113,-0.00019035,-0.00029137,-0.00075653,-0.00030209,0.00018579,-0.0004 9214,0.00027802,-0.00013603,0.00000095,0.00004877,0.00008625,-0.000097 53,-0.00030273,0.00083560,0.00000798,0.00130004,0.05450175,0.00008651, 0.00016982,-0.00019731,0.00014584,-0.00013490,0.00070184,0.00039403,0. 00004223,-0.00200686,0.00304717,0.01770507,-0.33787613,0.00015884,-0.0 0068517,-0.01230287,0.00007190,-0.00130394,0.00102820,-0.00005459,-0.0 0002026,0.00007217,-0.00020859,-0.00015941,0.00017126,0.00073791,0.002 32778,0.00057297,-0.00082982,0.00075709,0.00049405,0.00047940,0.000042 78,0.00035009,-0.00005649,-0.00000095,0.00012660,-0.00002200,0.0001360 0,0.00024947,0.00102875,0.00000728,0.00208152,-0.00445055,-0.02146740, 0.35743474,0.00245444,0.00209678,0.00017524,-0.00000325,-0.00295627,0. 00083005,-0.00661916,0.00773370,0.00289986,-0.03975877,0.05992549,0.03 432320,0.00376564,-0.01389937,-0.00566353,0.00196530,0.00046063,0.0033 2017,-0.00031675,-0.00001516,0.00004672,-0.00017298,0.00000995,-0.0001 0241,-0.00419262,0.00047461,-0.00111140,-0.00006018,0.00030224,0.00047 937,0.00054724,-0.00032290,0.00025884,-0.00031398,-0.00001927,0.000054 59,0.00072367,-0.00018835,-0.00048187,-0.00072279,-0.00004822,0.000022 09,0.00067012,-0.00095738,-0.00052831,0.04203407,-0.00019847,0.0003188 2,0.00012707,0.00015545,-0.00009822,0.00007518,-0.00078707,0.00021295, 0.00006749,0.04806020,-0.26068616,-0.11665648,0.00829904,-0.01854002,- 0.01640921,-0.00221906,-0.00332592,0.00414744,-0.00001516,0.00000600,- 0.00000582,-0.00004227,-0.00004166,0.00005520,-0.00028264,0.00116796,0 .00011845,0.00006024,0.00018554,-0.00004311,0.00032170,-0.00122865,-0. 00079132,-0.00000810,0.00000167,0.00002026,0.00018829,0.00065386,0.000 04919,0.00013048,0.00008620,0.00013598,-0.00106614,0.00451832,0.002583 95,-0.05259649,0.27676932,0.00129694,0.00076916,0.00001664,-0.00009472 ,-0.00132532,0.00037645,-0.00217807,0.00223576,-0.00041057,0.03360813, -0.11823875,-0.12603900,-0.00468303,0.01204560,0.00926107,0.00061219,0 .00280881,-0.00017793,-0.00004672,0.00000582,0.00007124,-0.00001489,-0 .00001573,-0.00001995,-0.00127138,-0.00030686,0.00102084,0.00016942,0. 00049202,0.00035010,0.00025938,0.00079112,0.00060625,-0.00025307,0.000 07010,0.00007217,0.00048191,0.00004887,0.00043829,-0.00004806,-0.00009 748,0.00024949,0.00668459,-0.02580883,-0.01089975,-0.03452262,0.126525 72,0.12508467||0.00000425,-0.00000112,-0.00000220,0.00000736,0.0000001 3,0.00000736,0.00000430,0.00000109,-0.00000218,-0.00000430,0.00000095, -0.00000220,-0.00000725,0.00000010,0.00000760,-0.00000439,-0.00000094, -0.00000222,-0.00000015,0.00000608,-0.00000290,-0.00000139,0.,-0.00000 868,0.00000143,-0.00000003,-0.00000869,-0.00000152,0.00000051,0.000005 69,0.00000015,0.00000609,-0.00000292,0.00000153,0.00000050,0.00000572, -0.00000021,-0.00000615,-0.00000288,0.00000156,-0.00000048,0.00000577, -0.00000148,-0.00000057,0.00000573,0.00000012,-0.00000615,-0.00000300| ||@ THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 0 days 0 hours 2 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 15 14:04:08 2015.