Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6760. 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 16-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionState s\boat_ts_lyp.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=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=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.0701 1.20643 -0.17834 H 1.09671 1.28121 -1.24965 H 1.27651 2.12382 0.34043 C 1.38994 -0.00001 0.41382 H 1.56644 0. 1.47563 C 1.07016 -1.20641 -0.17833 H 1.09621 -1.28113 -1.24965 H 1.27645 -2.12389 0.34033 C -1.07015 -1.20641 -0.17833 H -1.27645 -2.12389 0.34032 H -1.09621 -1.28113 -1.24965 C -1.38994 -0.00002 0.41382 H -1.56644 -0.00001 1.47563 C -1.0701 1.20642 -0.17834 H -1.09672 1.28121 -1.24964 H -1.27652 2.12381 0.34044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3815 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1402 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3814 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.1403 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0739 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3814 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3815 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6773 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8511 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 91.4194 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.6331 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 101.0814 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 103.3868 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.4386 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.6902 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.4401 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.8565 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.6428 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 103.3852 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 114.6806 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 91.3899 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 101.0749 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 101.0749 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 91.39 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 103.3851 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 114.6806 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.6429 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8564 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 117.44 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 121.6902 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.4386 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 103.3869 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 91.4194 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 101.0814 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.8512 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 119.6331 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.6773 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 166.978 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -34.4688 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 17.4605 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 176.0137 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -93.8044 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 64.7489 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) 120.1363 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -0.0002 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -115.4946 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) -124.3693 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 115.4941 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -0.0002 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) -0.0002 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -120.1367 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 124.3689 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 34.4355 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -176.0081 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) -64.7478 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -167.0116 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -17.4552 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) 93.8051 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) -124.3766 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) 120.1331 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) -0.0002 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 115.4901 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) -0.0002 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) -120.1334 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -0.0002 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) -115.4905 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) 124.3763 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) -93.8049 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) 64.748 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 17.4553 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 176.0082 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 167.0117 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -34.4353 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) -64.7487 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 34.4689 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -176.0136 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) 93.8045 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -166.9779 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -17.4604 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 1.070100 1.206425 -0.178339 2 1 0 1.096709 1.281212 -1.249647 3 1 0 1.276514 2.123818 0.340434 4 6 0 1.389945 -0.000012 0.413818 5 1 0 1.566444 0.000000 1.475634 6 6 0 1.070156 -1.206410 -0.178330 7 1 0 1.096215 -1.281129 -1.249645 8 1 0 1.276451 -2.123888 0.340332 9 6 0 -1.070152 -1.206412 -0.178333 10 1 0 -1.276446 -2.123893 0.340325 11 1 0 -1.096208 -1.281128 -1.249648 12 6 0 -1.389945 -0.000017 0.413818 13 1 0 -1.566443 -0.000008 1.475634 14 6 0 -1.070104 1.206423 -0.178336 15 1 0 -1.096715 1.281213 -1.249643 16 1 0 -1.276520 2.123813 0.340441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074244 0.000000 3 H 1.073937 1.808500 0.000000 4 C 1.381463 2.120055 2.128122 0.000000 5 H 2.106525 3.047837 2.425560 1.076386 0.000000 6 C 2.412835 2.708632 3.376702 1.381412 2.106495 7 H 2.708561 2.562341 3.762249 2.120058 3.047877 8 H 3.376772 3.762319 4.247706 2.128176 2.425677 9 C 3.225285 3.468612 4.106871 2.803234 3.338064 10 H 4.106861 4.444616 4.955870 3.409679 3.725838 11 H 3.468215 3.372605 4.444303 3.254126 4.019722 12 C 2.803208 3.254552 3.409701 2.779890 3.141288 13 H 3.338034 4.020082 3.725819 3.141287 3.132887 14 C 2.140204 2.418342 2.572422 2.803207 3.338032 15 H 2.418341 2.193424 2.978346 3.254554 4.020082 16 H 2.572422 2.978350 2.553034 3.409699 3.725813 6 7 8 9 10 6 C 0.000000 7 H 1.074234 0.000000 8 H 1.073934 1.808523 0.000000 9 C 2.140308 2.417940 2.572415 0.000000 10 H 2.572415 2.977881 2.552897 1.073934 0.000000 11 H 2.417941 2.192423 2.977884 1.074234 1.808523 12 C 2.803233 3.254127 3.409677 1.381412 2.128176 13 H 3.338062 4.019722 3.725832 2.106495 2.425678 14 C 3.225287 3.468220 4.106861 2.412835 3.376772 15 H 3.468618 3.372616 4.444621 2.708633 3.762320 16 H 4.106871 4.444307 4.955867 3.376701 4.247706 11 12 13 14 15 11 H 0.000000 12 C 2.120058 0.000000 13 H 3.047877 1.076386 0.000000 14 C 2.708560 1.381464 2.106525 0.000000 15 H 2.562341 2.120056 3.047837 1.074244 0.000000 16 H 3.762249 2.128122 2.425559 1.073937 1.808500 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 1.070100 -1.206425 0.178339 2 1 0 1.096709 -1.281212 1.249647 3 1 0 1.276514 -2.123818 -0.340434 4 6 0 1.389945 0.000012 -0.413818 5 1 0 1.566444 0.000000 -1.475634 6 6 0 1.070156 1.206410 0.178330 7 1 0 1.096215 1.281129 1.249645 8 1 0 1.276451 2.123888 -0.340332 9 6 0 -1.070152 1.206412 0.178333 10 1 0 -1.276446 2.123893 -0.340325 11 1 0 -1.096208 1.281128 1.249648 12 6 0 -1.389945 0.000017 -0.413818 13 1 0 -1.566443 0.000008 -1.475634 14 6 0 -1.070104 -1.206423 0.178336 15 1 0 -1.096715 -1.281213 1.249643 16 1 0 -1.276520 -2.123813 -0.340441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347959 3.7580680 2.3798380 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 228.8230295330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.71D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540483056 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.50D-02 1.39D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-02 3.83D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.65D-05 1.68D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-07 7.95D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-10 1.89D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.89D-14 4.30D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -- -10.17906 -10.17906 -10.17905 -10.17905 -10.16594 Alpha occ. eigenvalues -- -10.16592 -0.80358 -0.75962 -0.69097 -0.63898 Alpha occ. eigenvalues -- -0.56781 -0.52636 -0.48256 -0.45115 -0.43954 Alpha occ. eigenvalues -- -0.39945 -0.38162 -0.37370 -0.35304 -0.34430 Alpha occ. eigenvalues -- -0.33458 -0.23463 -0.20698 Alpha virt. eigenvalues -- 0.00096 0.02215 0.09752 0.11805 0.13197 Alpha virt. eigenvalues -- 0.14511 0.14699 0.17900 0.18950 0.19801 Alpha virt. eigenvalues -- 0.20294 0.23939 0.24196 0.26935 0.33065 Alpha virt. eigenvalues -- 0.36951 0.41463 0.48178 0.50546 0.54232 Alpha virt. eigenvalues -- 0.55708 0.55980 0.57933 0.61230 0.62070 Alpha virt. eigenvalues -- 0.64051 0.64993 0.67847 0.72201 0.74146 Alpha virt. eigenvalues -- 0.78722 0.80573 0.84653 0.86292 0.88309 Alpha virt. eigenvalues -- 0.88538 0.89225 0.90474 0.91757 0.93644 Alpha virt. eigenvalues -- 0.95237 0.96981 0.99360 1.02533 1.13139 Alpha virt. eigenvalues -- 1.15342 1.22142 1.24544 1.29243 1.42465 Alpha virt. eigenvalues -- 1.52204 1.55516 1.56338 1.63374 1.66420 Alpha virt. eigenvalues -- 1.73490 1.77611 1.82345 1.86829 1.91844 Alpha virt. eigenvalues -- 1.97179 2.03286 2.05899 2.07557 2.10050 Alpha virt. eigenvalues -- 2.10196 2.17864 2.19771 2.27055 2.27223 Alpha virt. eigenvalues -- 2.32448 2.33687 2.38851 2.52130 2.53116 Alpha virt. eigenvalues -- 2.59502 2.61011 2.77416 2.82972 2.87284 Alpha virt. eigenvalues -- 2.92552 4.14225 4.27746 4.31838 4.40349 Alpha virt. eigenvalues -- 4.43182 4.54731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096416 0.372676 0.366579 0.575837 -0.056228 -0.041957 2 H 0.372676 0.574879 -0.042051 -0.035284 0.006188 -0.009739 3 H 0.366579 -0.042051 0.567321 -0.025948 -0.007530 0.005721 4 C 0.575837 -0.035284 -0.025948 4.717983 0.380614 0.575950 5 H -0.056228 0.006188 -0.007530 0.380614 0.619710 -0.056222 6 C -0.041957 -0.009739 0.005721 0.575950 -0.056222 5.096422 7 H -0.009738 0.005326 -0.000054 -0.035287 0.006188 0.372682 8 H 0.005721 -0.000054 -0.000240 -0.025941 -0.007529 0.366581 9 C -0.025107 0.001407 0.000256 -0.029043 0.000433 0.108805 10 H 0.000256 -0.000011 -0.000002 0.000406 0.000077 -0.008852 11 H 0.001409 -0.000225 -0.000011 -0.001676 -0.000072 -0.014679 12 C -0.029049 -0.001673 0.000406 -0.050045 -0.001402 -0.029043 13 H 0.000436 -0.000072 0.000077 -0.001402 -0.000456 0.000433 14 C 0.108928 -0.014663 -0.008858 -0.029049 0.000436 -0.025107 15 H -0.014663 -0.005120 0.001112 -0.001673 -0.000072 0.001407 16 H -0.008858 0.001112 -0.002161 0.000406 0.000077 0.000256 7 8 9 10 11 12 1 C -0.009738 0.005721 -0.025107 0.000256 0.001409 -0.029049 2 H 0.005326 -0.000054 0.001407 -0.000011 -0.000225 -0.001673 3 H -0.000054 -0.000240 0.000256 -0.000002 -0.000011 0.000406 4 C -0.035287 -0.025941 -0.029043 0.000406 -0.001676 -0.050045 5 H 0.006188 -0.007529 0.000433 0.000077 -0.000072 -0.001402 6 C 0.372682 0.366581 0.108805 -0.008852 -0.014679 -0.029043 7 H 0.574902 -0.042055 -0.014679 0.001113 -0.005127 -0.001675 8 H -0.042055 0.567303 -0.008852 -0.002162 0.001113 0.000406 9 C -0.014679 -0.008852 5.096421 0.366581 0.372682 0.575951 10 H 0.001113 -0.002162 0.366581 0.567303 -0.042055 -0.025941 11 H -0.005127 0.001113 0.372682 -0.042055 0.574903 -0.035287 12 C -0.001675 0.000406 0.575951 -0.025941 -0.035287 4.717983 13 H -0.000072 0.000077 -0.056222 -0.007529 0.006188 0.380614 14 C 0.001409 0.000256 -0.041957 0.005721 -0.009738 0.575837 15 H -0.000225 -0.000011 -0.009739 -0.000054 0.005326 -0.035284 16 H -0.000011 -0.000002 0.005721 -0.000240 -0.000054 -0.025948 13 14 15 16 1 C 0.000436 0.108928 -0.014663 -0.008858 2 H -0.000072 -0.014663 -0.005120 0.001112 3 H 0.000077 -0.008858 0.001112 -0.002161 4 C -0.001402 -0.029049 -0.001673 0.000406 5 H -0.000456 0.000436 -0.000072 0.000077 6 C 0.000433 -0.025107 0.001407 0.000256 7 H -0.000072 0.001409 -0.000225 -0.000011 8 H 0.000077 0.000256 -0.000011 -0.000002 9 C -0.056222 -0.041957 -0.009739 0.005721 10 H -0.007529 0.005721 -0.000054 -0.000240 11 H 0.006188 -0.009738 0.005326 -0.000054 12 C 0.380614 0.575837 -0.035284 -0.025948 13 H 0.619710 -0.056227 0.006188 -0.007531 14 C -0.056227 5.096417 0.372676 0.366579 15 H 0.006188 0.372676 0.574879 -0.042051 16 H -0.007531 0.366579 -0.042051 0.567321 Mulliken charges: 1 1 C -0.342658 2 H 0.147304 3 H 0.145382 4 C -0.015849 5 H 0.115788 6 C -0.342658 7 H 0.147303 8 H 0.145388 9 C -0.342658 10 H 0.145388 11 H 0.147303 12 C -0.015849 13 H 0.115788 14 C -0.342658 15 H 0.147304 16 H 0.145382 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049972 4 C 0.099938 6 C -0.049967 9 C -0.049967 12 C 0.099938 14 C -0.049972 APT charges: 1 1 C -0.861660 2 H 0.377915 3 H 0.496237 4 C -0.424870 5 H 0.399803 6 C -0.861450 7 H 0.377778 8 H 0.496246 9 C -0.861449 10 H 0.496246 11 H 0.377777 12 C -0.424870 13 H 0.399803 14 C -0.861661 15 H 0.377916 16 H 0.496237 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012492 4 C -0.025067 6 C 0.012574 9 C 0.012574 12 C -0.025067 14 C 0.012492 Electronic spatial extent (au): = 585.6065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0569 Tot= 0.0569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6458 YY= -35.5362 ZZ= -35.4744 XY= 0.0000 XZ= 0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7603 YY= 2.3493 ZZ= 2.4111 XY= 0.0000 XZ= 0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0037 ZZZ= 1.1648 XYY= 0.0000 XXY= -0.0029 XXZ= -2.1576 XZZ= 0.0000 YZZ= -0.0003 YYZ= -1.5938 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.4375 YYYY= -311.9995 ZZZZ= -93.7844 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -115.8653 XXZZ= -75.5479 YYZZ= -68.7244 XXYZ= -0.0027 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288230295330D+02 E-N=-1.000065554137D+03 KE= 2.325251777170D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.773 0.000 133.405 0.000 0.007 79.733 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 -0.002446821 0.002113376 0.001130300 2 1 0.000720060 0.001037986 -0.008955292 3 1 0.002847353 0.008256018 0.003805782 4 6 0.009426233 -0.000008400 -0.002181996 5 1 0.001074154 -0.000002241 0.010216968 6 6 -0.002417289 -0.002107707 0.001131770 7 1 0.000743380 -0.001036332 -0.008956291 8 1 0.002853273 -0.008252685 0.003808765 9 6 0.002417286 -0.002107719 0.001131737 10 1 -0.002853238 -0.008252691 0.003808755 11 1 -0.000743374 -0.001036323 -0.008956297 12 6 -0.009426216 -0.000008378 -0.002181979 13 1 -0.001074167 -0.000002274 0.010216963 14 6 0.002446815 0.002113375 0.001130314 15 1 -0.000720078 0.001037986 -0.008955284 16 1 -0.002847372 0.008256009 0.003805786 ------------------------------------------------------------------- Cartesian Forces: Max 0.010216968 RMS 0.004863106 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012901175 RMS 0.004350404 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 --- -0.03700 0.00247 0.00747 0.00944 0.01302 Eigenvalues --- 0.01492 0.02540 0.02666 0.03225 0.03332 Eigenvalues --- 0.03975 0.04144 0.04424 0.05092 0.05421 Eigenvalues --- 0.05568 0.05581 0.05663 0.05894 0.06184 Eigenvalues --- 0.07159 0.07248 0.08418 0.11015 0.11044 Eigenvalues --- 0.12230 0.13668 0.18809 0.37748 0.37999 Eigenvalues --- 0.38205 0.38328 0.38584 0.38813 0.38870 Eigenvalues --- 0.38878 0.38884 0.39097 0.40957 0.46163 Eigenvalues --- 0.46447 0.54994 Eigenvectors required to have negative eigenvalues: R4 R9 D41 D1 D19 1 -0.56617 0.56582 0.12115 -0.12115 -0.12112 D35 D38 D2 D16 D36 1 0.12112 0.11899 -0.11899 -0.11897 0.11897 RFO step: Lambda0=1.234016308D-08 Lambda=-4.86054689D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02851074 RMS(Int)= 0.00010956 Iteration 2 RMS(Cart)= 0.00010384 RMS(Int)= 0.00003387 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00902 0.00000 0.02286 0.02286 2.05289 R2 2.02945 0.00944 0.00000 0.02367 0.02367 2.05312 R3 2.61059 0.01290 0.00000 0.02231 0.02231 2.63290 R4 4.04440 0.00637 0.00000 0.08970 0.08970 4.13410 R5 2.03407 0.01025 0.00000 0.02640 0.02640 2.06047 R6 2.61049 0.01289 0.00000 0.02239 0.02239 2.63288 R7 2.03001 0.00902 0.00000 0.02287 0.02287 2.05288 R8 2.02944 0.00944 0.00000 0.02368 0.02368 2.05312 R9 4.04460 0.00643 0.00000 0.08950 0.08950 4.13409 R10 2.02944 0.00944 0.00000 0.02368 0.02368 2.05312 R11 2.03001 0.00902 0.00000 0.02287 0.02287 2.05288 R12 2.61049 0.01289 0.00000 0.02239 0.02239 2.63288 R13 2.03407 0.01025 0.00000 0.02640 0.02640 2.06047 R14 2.61059 0.01290 0.00000 0.02231 0.02231 2.63290 R15 2.03003 0.00902 0.00000 0.02286 0.02286 2.05289 R16 2.02945 0.00944 0.00000 0.02367 0.02367 2.05312 A1 2.00150 -0.00032 0.00000 -0.00536 -0.00532 1.99618 A2 2.07434 -0.00009 0.00000 0.00004 0.00005 2.07439 A3 1.59557 -0.00049 0.00000 -0.00991 -0.00989 1.58568 A4 2.08799 -0.00012 0.00000 0.00009 0.00000 2.08799 A5 1.76420 0.00088 0.00000 0.01436 0.01436 1.77856 A6 1.80444 0.00058 0.00000 0.00475 0.00468 1.80912 A7 2.04969 -0.00032 0.00000 -0.00478 -0.00478 2.04491 A8 2.12389 0.00034 0.00000 0.00708 0.00706 2.13095 A9 2.04972 -0.00032 0.00000 -0.00480 -0.00480 2.04492 A10 2.07444 -0.00009 0.00000 -0.00005 -0.00005 2.07439 A11 2.08816 -0.00012 0.00000 -0.00006 -0.00015 2.08801 A12 1.80441 0.00058 0.00000 0.00478 0.00472 1.80913 A13 2.00155 -0.00032 0.00000 -0.00540 -0.00537 1.99618 A14 1.59506 -0.00047 0.00000 -0.00946 -0.00943 1.58562 A15 1.76409 0.00089 0.00000 0.01448 0.01447 1.77856 A16 1.76409 0.00089 0.00000 0.01448 0.01447 1.77856 A17 1.59506 -0.00047 0.00000 -0.00946 -0.00943 1.58562 A18 1.80441 0.00058 0.00000 0.00478 0.00472 1.80913 A19 2.00155 -0.00032 0.00000 -0.00540 -0.00537 1.99618 A20 2.08816 -0.00012 0.00000 -0.00006 -0.00015 2.08801 A21 2.07444 -0.00009 0.00000 -0.00005 -0.00005 2.07439 A22 2.04972 -0.00032 0.00000 -0.00480 -0.00480 2.04492 A23 2.12389 0.00034 0.00000 0.00708 0.00706 2.13095 A24 2.04969 -0.00032 0.00000 -0.00478 -0.00478 2.04491 A25 1.80444 0.00058 0.00000 0.00475 0.00468 1.80912 A26 1.59557 -0.00049 0.00000 -0.00991 -0.00989 1.58568 A27 1.76420 0.00088 0.00000 0.01436 0.01436 1.77856 A28 2.07434 -0.00009 0.00000 0.00004 0.00005 2.07439 A29 2.08799 -0.00012 0.00000 0.00009 0.00000 2.08799 A30 2.00150 -0.00032 0.00000 -0.00536 -0.00532 1.99618 D1 2.91432 -0.00014 0.00000 0.00364 0.00365 2.91797 D2 -0.60159 -0.00114 0.00000 -0.00498 -0.00498 -0.60657 D3 0.30474 0.00105 0.00000 0.01597 0.01596 0.32071 D4 3.07202 0.00005 0.00000 0.00735 0.00733 3.07935 D5 -1.63720 -0.00039 0.00000 -0.00529 -0.00530 -1.64249 D6 1.13008 -0.00140 0.00000 -0.01392 -0.01393 1.11615 D7 2.09677 -0.00014 0.00000 -0.00203 -0.00205 2.09472 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.01576 0.00034 0.00000 0.00603 0.00609 -2.00967 D10 -2.17065 -0.00047 0.00000 -0.00806 -0.00814 -2.17879 D11 2.01575 -0.00034 0.00000 -0.00603 -0.00608 2.00967 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.09678 0.00014 0.00000 0.00204 0.00205 -2.09473 D15 2.17065 0.00047 0.00000 0.00806 0.00814 2.17879 D16 0.60101 0.00116 0.00000 0.00549 0.00549 0.60650 D17 -3.07192 -0.00005 0.00000 -0.00747 -0.00745 -3.07937 D18 -1.13006 0.00140 0.00000 0.01390 0.01391 -1.11615 D19 -2.91490 0.00015 0.00000 -0.00312 -0.00314 -2.91804 D20 -0.30465 -0.00106 0.00000 -0.01608 -0.01607 -0.32072 D21 1.63721 0.00040 0.00000 0.00528 0.00528 1.64249 D22 -2.17078 -0.00047 0.00000 -0.00796 -0.00803 -2.17882 D23 2.09672 -0.00014 0.00000 -0.00199 -0.00201 2.09470 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 2.01568 -0.00033 0.00000 -0.00596 -0.00602 2.00966 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.09672 0.00014 0.00000 0.00200 0.00202 -2.09471 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.01569 0.00033 0.00000 0.00597 0.00602 -2.00967 D30 2.17078 0.00047 0.00000 0.00796 0.00804 2.17881 D31 -1.63720 -0.00040 0.00000 -0.00528 -0.00528 -1.64249 D32 1.13007 -0.00140 0.00000 -0.01390 -0.01391 1.11616 D33 0.30465 0.00106 0.00000 0.01608 0.01607 0.32072 D34 3.07192 0.00005 0.00000 0.00746 0.00745 3.07937 D35 2.91490 -0.00015 0.00000 0.00312 0.00313 2.91804 D36 -0.60101 -0.00116 0.00000 -0.00549 -0.00549 -0.60650 D37 -1.13008 0.00140 0.00000 0.01392 0.01393 -1.11615 D38 0.60160 0.00114 0.00000 0.00498 0.00498 0.60658 D39 -3.07202 -0.00005 0.00000 -0.00735 -0.00733 -3.07935 D40 1.63720 0.00039 0.00000 0.00529 0.00530 1.64249 D41 -2.91431 0.00014 0.00000 -0.00364 -0.00365 -2.91796 D42 -0.30474 -0.00105 0.00000 -0.01597 -0.01596 -0.32070 Item Value Threshold Converged? Maximum Force 0.012901 0.000450 NO RMS Force 0.004350 0.000300 NO Maximum Displacement 0.078415 0.001800 NO RMS Displacement 0.028519 0.001200 NO Predicted change in Energy=-2.498542D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093835 1.219138 -0.176819 2 1 0 1.110005 1.299443 -1.260066 3 1 0 1.317941 2.145457 0.344827 4 6 0 1.422756 -0.000007 0.411988 5 1 0 1.607805 -0.000019 1.486526 6 6 0 1.093836 -1.219131 -0.176849 7 1 0 1.109941 -1.299388 -1.260100 8 1 0 1.317947 -2.145475 0.344750 9 6 0 -1.093832 -1.219134 -0.176851 10 1 0 -1.317941 -2.145480 0.344745 11 1 0 -1.109936 -1.299388 -1.260102 12 6 0 -1.422756 -0.000012 0.411988 13 1 0 -1.607805 -0.000026 1.486526 14 6 0 -1.093839 1.219135 -0.176817 15 1 0 -1.110011 1.299443 -1.260064 16 1 0 -1.317947 2.145452 0.344832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086340 0.000000 3 H 1.086465 1.826105 0.000000 4 C 1.393269 2.140596 2.149073 0.000000 5 H 2.125376 3.078989 2.447563 1.090355 0.000000 6 C 2.438268 2.741685 3.412158 1.393262 2.125374 7 H 2.741665 2.598831 3.806049 2.140589 3.078990 8 H 3.412166 3.806065 4.290932 2.149078 2.447581 9 C 3.275828 3.517596 4.172441 2.857659 3.398809 10 H 4.172450 4.509749 5.035872 3.481235 3.803505 11 H 3.517539 3.417903 4.509694 3.301334 4.076572 12 C 2.857665 3.301398 3.481231 2.845513 3.215421 13 H 3.398813 4.076626 3.803493 3.215421 3.215610 14 C 2.187673 2.456991 2.635691 2.857665 3.398812 15 H 2.456991 2.220016 3.030902 3.301400 4.076626 16 H 2.635691 3.030904 2.635888 3.481230 3.803490 6 7 8 9 10 6 C 0.000000 7 H 1.086339 0.000000 8 H 1.086464 1.826108 0.000000 9 C 2.187667 2.456925 2.635688 0.000000 10 H 2.635687 3.030843 2.635887 1.086464 0.000000 11 H 2.456926 2.219877 3.030845 1.086339 1.826108 12 C 2.857659 3.301335 3.481233 1.393262 2.149079 13 H 3.398808 4.076572 3.803502 2.125374 2.447581 14 C 3.275829 3.517543 4.172450 2.438268 3.412166 15 H 3.517600 3.417911 4.509752 2.741686 3.806066 16 H 4.172441 4.509698 5.035870 3.412158 4.290932 11 12 13 14 15 11 H 0.000000 12 C 2.140589 0.000000 13 H 3.078990 1.090355 0.000000 14 C 2.741665 1.393269 2.125376 0.000000 15 H 2.598832 2.140596 3.078989 1.086340 0.000000 16 H 3.806049 2.149072 2.447562 1.086465 1.826105 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 1.093835 -1.219138 0.177074 2 1 0 1.110006 -1.299444 1.260321 3 1 0 1.317942 -2.145457 -0.344573 4 6 0 1.422756 0.000007 -0.411733 5 1 0 1.607805 0.000019 -1.486271 6 6 0 1.093835 1.219130 0.177104 7 1 0 1.109941 1.299387 1.260354 8 1 0 1.317946 2.145474 -0.344495 9 6 0 -1.093832 1.219132 0.177106 10 1 0 -1.317942 2.145478 -0.344490 11 1 0 -1.109936 1.299387 1.260357 12 6 0 -1.422756 0.000011 -0.411733 13 1 0 -1.607805 0.000025 -1.486271 14 6 0 -1.093838 -1.219136 0.177071 15 1 0 -1.110011 -1.299445 1.260318 16 1 0 -1.317946 -2.145454 -0.344578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4484625 3.6074079 2.2982556 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 225.6797352986 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\boat_ts_lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543059339 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322396 0.000025208 0.000233877 2 1 0.000018241 0.000057967 -0.000400336 3 1 0.000246040 0.000380034 0.000111140 4 6 0.000802655 0.000000965 -0.000410103 5 1 -0.000019440 -0.000000295 0.000521984 6 6 0.000323870 -0.000025483 0.000232227 7 1 0.000021827 -0.000058556 -0.000400557 8 1 0.000246211 -0.000379831 0.000111768 9 6 -0.000323874 -0.000025488 0.000232221 10 1 -0.000246205 -0.000379825 0.000111781 11 1 -0.000021832 -0.000058571 -0.000400556 12 6 -0.000802650 0.000000981 -0.000410098 13 1 0.000019437 -0.000000298 0.000521983 14 6 -0.000322395 0.000025203 0.000233881 15 1 -0.000018237 0.000057948 -0.000400337 16 1 -0.000246044 0.000380042 0.000111124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802655 RMS 0.000300488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000983286 RMS 0.000247131 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 --- -0.03700 0.00247 0.00747 0.00936 0.01302 Eigenvalues --- 0.01494 0.02540 0.02666 0.03228 0.03331 Eigenvalues --- 0.03975 0.04144 0.04423 0.05092 0.05420 Eigenvalues --- 0.05563 0.05568 0.05663 0.05889 0.06183 Eigenvalues --- 0.07065 0.07248 0.08244 0.11015 0.11044 Eigenvalues --- 0.12230 0.13666 0.18767 0.37748 0.37864 Eigenvalues --- 0.38205 0.38328 0.38584 0.38813 0.38821 Eigenvalues --- 0.38878 0.38884 0.38892 0.40957 0.46158 Eigenvalues --- 0.46445 0.54706 Eigenvectors required to have negative eigenvalues: R4 R9 D41 D1 D19 1 0.56721 -0.56695 -0.12121 0.12121 0.12117 D35 D38 D2 D16 D36 1 -0.12117 -0.11909 0.11909 0.11907 -0.11907 RFO step: Lambda0=3.857175343D-11 Lambda=-5.66614044D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00523874 RMS(Int)= 0.00000806 Iteration 2 RMS(Cart)= 0.00000810 RMS(Int)= 0.00000415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05289 0.00040 0.00000 0.00102 0.00102 2.05391 R2 2.05312 0.00043 0.00000 0.00105 0.00105 2.05418 R3 2.63290 0.00052 0.00000 0.00015 0.00015 2.63304 R4 4.13410 0.00098 0.00000 0.02894 0.02894 4.16304 R5 2.06047 0.00051 0.00000 0.00149 0.00149 2.06197 R6 2.63288 0.00052 0.00000 0.00016 0.00016 2.63304 R7 2.05288 0.00040 0.00000 0.00102 0.00102 2.05391 R8 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R9 4.13409 0.00098 0.00000 0.02896 0.02896 4.16305 R10 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R11 2.05288 0.00040 0.00000 0.00102 0.00102 2.05391 R12 2.63288 0.00052 0.00000 0.00016 0.00016 2.63304 R13 2.06047 0.00051 0.00000 0.00149 0.00149 2.06197 R14 2.63290 0.00052 0.00000 0.00015 0.00015 2.63304 R15 2.05289 0.00040 0.00000 0.00102 0.00102 2.05391 R16 2.05312 0.00043 0.00000 0.00105 0.00105 2.05418 A1 1.99618 -0.00003 0.00000 0.00064 0.00063 1.99681 A2 2.07439 -0.00001 0.00000 0.00124 0.00123 2.07562 A3 1.58568 -0.00010 0.00000 -0.00494 -0.00494 1.58075 A4 2.08799 -0.00003 0.00000 0.00138 0.00137 2.08936 A5 1.77856 0.00013 0.00000 0.00078 0.00078 1.77934 A6 1.80912 0.00009 0.00000 -0.00224 -0.00224 1.80689 A7 2.04491 -0.00002 0.00000 -0.00041 -0.00042 2.04450 A8 2.13095 0.00000 0.00000 0.00267 0.00267 2.13362 A9 2.04492 -0.00002 0.00000 -0.00042 -0.00042 2.04450 A10 2.07439 -0.00001 0.00000 0.00125 0.00123 2.07562 A11 2.08801 -0.00003 0.00000 0.00136 0.00136 2.08936 A12 1.80913 0.00008 0.00000 -0.00224 -0.00224 1.80689 A13 1.99618 -0.00003 0.00000 0.00063 0.00063 1.99681 A14 1.58562 -0.00010 0.00000 -0.00489 -0.00489 1.58074 A15 1.77856 0.00013 0.00000 0.00077 0.00077 1.77933 A16 1.77856 0.00013 0.00000 0.00077 0.00077 1.77933 A17 1.58562 -0.00010 0.00000 -0.00489 -0.00489 1.58074 A18 1.80913 0.00008 0.00000 -0.00224 -0.00224 1.80689 A19 1.99618 -0.00003 0.00000 0.00063 0.00063 1.99681 A20 2.08801 -0.00003 0.00000 0.00136 0.00136 2.08936 A21 2.07439 -0.00001 0.00000 0.00125 0.00123 2.07562 A22 2.04492 -0.00002 0.00000 -0.00042 -0.00042 2.04450 A23 2.13095 0.00000 0.00000 0.00267 0.00267 2.13362 A24 2.04491 -0.00002 0.00000 -0.00041 -0.00042 2.04450 A25 1.80912 0.00009 0.00000 -0.00224 -0.00224 1.80689 A26 1.58568 -0.00010 0.00000 -0.00494 -0.00494 1.58075 A27 1.77856 0.00013 0.00000 0.00078 0.00078 1.77934 A28 2.07439 -0.00001 0.00000 0.00124 0.00123 2.07562 A29 2.08799 -0.00003 0.00000 0.00138 0.00137 2.08936 A30 1.99618 -0.00003 0.00000 0.00064 0.00063 1.99681 D1 2.91797 0.00001 0.00000 0.00472 0.00472 2.92269 D2 -0.60657 -0.00011 0.00000 0.01002 0.01003 -0.59655 D3 0.32071 0.00015 0.00000 -0.00201 -0.00201 0.31869 D4 3.07935 0.00003 0.00000 0.00329 0.00329 3.08264 D5 -1.64249 -0.00006 0.00000 -0.00207 -0.00207 -1.64456 D6 1.11615 -0.00018 0.00000 0.00324 0.00324 1.11939 D7 2.09472 -0.00003 0.00000 -0.00048 -0.00048 2.09424 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.00967 0.00004 0.00000 0.00044 0.00044 -2.00923 D10 -2.17879 -0.00006 0.00000 -0.00092 -0.00092 -2.17971 D11 2.00967 -0.00004 0.00000 -0.00044 -0.00044 2.00923 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.09473 0.00003 0.00000 0.00049 0.00048 -2.09424 D15 2.17879 0.00006 0.00000 0.00093 0.00092 2.17971 D16 0.60650 0.00011 0.00000 -0.00996 -0.00997 0.59654 D17 -3.07937 -0.00003 0.00000 -0.00327 -0.00327 -3.08264 D18 -1.11615 0.00018 0.00000 -0.00324 -0.00324 -1.11939 D19 -2.91804 -0.00001 0.00000 -0.00466 -0.00466 -2.92270 D20 -0.32072 -0.00015 0.00000 0.00203 0.00203 -0.31869 D21 1.64249 0.00006 0.00000 0.00207 0.00207 1.64456 D22 -2.17882 -0.00006 0.00000 -0.00090 -0.00089 -2.17971 D23 2.09470 -0.00003 0.00000 -0.00047 -0.00046 2.09424 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 2.00966 -0.00004 0.00000 -0.00043 -0.00043 2.00923 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.09471 0.00003 0.00000 0.00047 0.00046 -2.09424 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.00967 0.00004 0.00000 0.00043 0.00044 -2.00923 D30 2.17881 0.00006 0.00000 0.00090 0.00090 2.17971 D31 -1.64249 -0.00006 0.00000 -0.00207 -0.00207 -1.64456 D32 1.11616 -0.00018 0.00000 0.00323 0.00323 1.11939 D33 0.32072 0.00015 0.00000 -0.00203 -0.00204 0.31869 D34 3.07937 0.00003 0.00000 0.00327 0.00327 3.08264 D35 2.91804 0.00001 0.00000 0.00466 0.00466 2.92270 D36 -0.60650 -0.00011 0.00000 0.00996 0.00997 -0.59654 D37 -1.11615 0.00018 0.00000 -0.00324 -0.00324 -1.11939 D38 0.60658 0.00011 0.00000 -0.01003 -0.01003 0.59655 D39 -3.07935 -0.00003 0.00000 -0.00329 -0.00329 -3.08264 D40 1.64249 0.00006 0.00000 0.00207 0.00207 1.64456 D41 -2.91796 -0.00001 0.00000 -0.00472 -0.00472 -2.92269 D42 -0.32070 -0.00015 0.00000 0.00201 0.00201 -0.31869 Item Value Threshold Converged? Maximum Force 0.000983 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.016249 0.001800 NO RMS Displacement 0.005241 0.001200 NO Predicted change in Energy=-2.840022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101492 1.220108 -0.176634 2 1 0 1.112306 1.300382 -1.260491 3 1 0 1.326538 2.147017 0.344722 4 6 0 1.427404 -0.000005 0.412025 5 1 0 1.613408 -0.000024 1.487200 6 6 0 1.101497 -1.220098 -0.176676 7 1 0 1.112301 -1.300335 -1.260537 8 1 0 1.326545 -2.147026 0.344646 9 6 0 -1.101494 -1.220101 -0.176676 10 1 0 -1.326538 -2.147030 0.344646 11 1 0 -1.112297 -1.300338 -1.260537 12 6 0 -1.427404 -0.000010 0.412026 13 1 0 -1.613408 -0.000029 1.487200 14 6 0 -1.101496 1.220104 -0.176633 15 1 0 -1.112311 1.300379 -1.260491 16 1 0 -1.326545 2.147013 0.344723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086880 0.000000 3 H 1.087023 1.827401 0.000000 4 C 1.393346 2.141870 2.150444 0.000000 5 H 2.125823 3.080904 2.448946 1.091145 0.000000 6 C 2.440206 2.743646 3.414669 1.393345 2.125822 7 H 2.743646 2.600717 3.808804 2.141871 3.080905 8 H 3.414670 3.808804 4.294043 2.150444 2.448946 9 C 3.287516 3.525394 4.183860 2.868889 3.409951 10 H 4.183859 4.517641 5.047540 3.492628 3.815541 11 H 3.525387 3.422368 4.517635 3.307327 4.082933 12 C 2.868888 3.307334 3.492628 2.854808 3.225296 13 H 3.409950 4.082940 3.815540 3.225296 3.226816 14 C 2.202987 2.466194 2.650722 2.868888 3.409949 15 H 2.466194 2.224617 3.039982 3.307334 4.082940 16 H 2.650722 3.039982 2.653083 3.492628 3.815540 6 7 8 9 10 6 C 0.000000 7 H 1.086880 0.000000 8 H 1.087023 1.827402 0.000000 9 C 2.202991 2.466187 2.650724 0.000000 10 H 2.650724 3.039974 2.653083 1.087023 0.000000 11 H 2.466187 2.224598 3.039974 1.086880 1.827402 12 C 2.868889 3.307327 3.492628 1.393345 2.150444 13 H 3.409950 4.082933 3.815540 2.125822 2.448946 14 C 3.287517 3.525387 4.183859 2.440206 3.414670 15 H 3.525395 3.422369 4.517642 2.743646 3.808804 16 H 4.183860 4.517636 5.047540 3.414669 4.294043 11 12 13 14 15 11 H 0.000000 12 C 2.141871 0.000000 13 H 3.080905 1.091145 0.000000 14 C 2.743646 1.393346 2.125823 0.000000 15 H 2.600717 2.141870 3.080904 1.086880 0.000000 16 H 3.808804 2.150444 2.448946 1.087023 1.827401 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101493 -1.220106 0.176974 2 1 0 1.112308 -1.300381 1.260832 3 1 0 1.326541 -2.147015 -0.344381 4 6 0 1.427404 0.000007 -0.411685 5 1 0 1.613408 0.000026 -1.486859 6 6 0 1.101496 1.220099 0.177017 7 1 0 1.112299 1.300336 1.260877 8 1 0 1.326542 2.147028 -0.344306 9 6 0 -1.101495 1.220100 0.177017 10 1 0 -1.326541 2.147028 -0.344305 11 1 0 -1.112299 1.300336 1.260878 12 6 0 -1.427404 0.000008 -0.411685 13 1 0 -1.613408 0.000027 -1.486859 14 6 0 -1.101494 -1.220106 0.176974 15 1 0 -1.112309 -1.300381 1.260832 16 1 0 -1.326542 -2.147015 -0.344382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423665 3.5747562 2.2834669 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 225.2316864409 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\boat_ts_lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543091954 A.U. after 9 cycles NFock= 9 Conv=0.97D-09 -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 0.000089141 -0.000008428 0.000012418 2 1 0.000012676 -0.000002187 0.000012669 3 1 0.000026707 -0.000019773 -0.000012662 4 6 0.000126822 -0.000000292 -0.000014720 5 1 -0.000006955 -0.000000018 -0.000010354 6 6 0.000089731 0.000008617 0.000012552 7 1 0.000013171 0.000002273 0.000012778 8 1 0.000026768 0.000019811 -0.000012681 9 6 -0.000089729 0.000008611 0.000012555 10 1 -0.000026769 0.000019812 -0.000012681 11 1 -0.000013172 0.000002271 0.000012779 12 6 -0.000126822 -0.000000284 -0.000014720 13 1 0.000006955 -0.000000018 -0.000010354 14 6 -0.000089143 -0.000008434 0.000012415 15 1 -0.000012676 -0.000002188 0.000012669 16 1 -0.000026706 -0.000019773 -0.000012662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126822 RMS 0.000038791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189524 RMS 0.000033178 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 --- -0.03700 0.00247 0.00747 0.00879 0.01302 Eigenvalues --- 0.01496 0.02540 0.02666 0.03219 0.03331 Eigenvalues --- 0.03975 0.04144 0.04423 0.05092 0.05420 Eigenvalues --- 0.05502 0.05568 0.05663 0.05887 0.06183 Eigenvalues --- 0.06854 0.07248 0.08017 0.11015 0.11043 Eigenvalues --- 0.12230 0.13666 0.18678 0.37748 0.37870 Eigenvalues --- 0.38205 0.38328 0.38584 0.38813 0.38828 Eigenvalues --- 0.38878 0.38884 0.38894 0.40957 0.46157 Eigenvalues --- 0.46444 0.54709 Eigenvectors required to have negative eigenvalues: R4 R9 D41 D1 D19 1 -0.56711 0.56703 0.12140 -0.12140 -0.12139 D35 D16 D36 D38 D2 1 0.12139 -0.11935 0.11935 0.11929 -0.11929 RFO step: Lambda0=5.498171363D-12 Lambda=-2.15017589D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122161 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R2 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R3 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R4 4.16304 0.00019 0.00000 0.00690 0.00690 4.16994 R5 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R6 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R7 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R8 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R9 4.16305 0.00019 0.00000 0.00689 0.00689 4.16994 R10 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R11 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R12 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R13 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R14 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R15 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R16 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 A1 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A2 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A3 1.58075 -0.00001 0.00000 -0.00108 -0.00108 1.57967 A4 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08959 A5 1.77934 0.00002 0.00000 0.00009 0.00009 1.77943 A6 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A7 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A8 2.13362 -0.00004 0.00000 0.00040 0.00040 2.13402 A9 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A10 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A11 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08959 A12 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A13 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A14 1.58074 -0.00001 0.00000 -0.00107 -0.00107 1.57967 A15 1.77933 0.00002 0.00000 0.00009 0.00009 1.77943 A16 1.77933 0.00002 0.00000 0.00009 0.00009 1.77943 A17 1.58074 -0.00001 0.00000 -0.00107 -0.00107 1.57967 A18 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A19 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A20 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08959 A21 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A22 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A23 2.13362 -0.00004 0.00000 0.00040 0.00040 2.13402 A24 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A25 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A26 1.58075 -0.00001 0.00000 -0.00108 -0.00108 1.57967 A27 1.77934 0.00002 0.00000 0.00009 0.00009 1.77943 A28 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A29 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08959 A30 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 D1 2.92269 -0.00001 0.00000 0.00076 0.00076 2.92345 D2 -0.59655 -0.00003 0.00000 0.00247 0.00247 -0.59408 D3 0.31869 0.00003 0.00000 -0.00094 -0.00094 0.31776 D4 3.08264 0.00001 0.00000 0.00078 0.00078 3.08342 D5 -1.64456 -0.00001 0.00000 -0.00077 -0.00077 -1.64533 D6 1.11939 -0.00003 0.00000 0.00094 0.00094 1.12033 D7 2.09424 -0.00001 0.00000 -0.00012 -0.00012 2.09413 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.00923 0.00000 0.00000 -0.00006 -0.00006 -2.00929 D10 -2.17971 0.00000 0.00000 -0.00006 -0.00005 -2.17976 D11 2.00923 0.00000 0.00000 0.00006 0.00006 2.00929 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.09424 0.00001 0.00000 0.00012 0.00012 -2.09413 D15 2.17971 0.00000 0.00000 0.00006 0.00006 2.17976 D16 0.59654 0.00003 0.00000 -0.00246 -0.00246 0.59408 D17 -3.08264 -0.00001 0.00000 -0.00078 -0.00078 -3.08342 D18 -1.11939 0.00003 0.00000 -0.00094 -0.00094 -1.12033 D19 -2.92270 0.00001 0.00000 -0.00075 -0.00075 -2.92345 D20 -0.31869 -0.00003 0.00000 0.00093 0.00093 -0.31776 D21 1.64456 0.00001 0.00000 0.00077 0.00077 1.64533 D22 -2.17971 0.00000 0.00000 -0.00005 -0.00005 -2.17976 D23 2.09424 -0.00001 0.00000 -0.00012 -0.00012 2.09413 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 2.00923 0.00000 0.00000 0.00006 0.00006 2.00929 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.09424 0.00001 0.00000 0.00012 0.00012 -2.09413 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.00923 0.00000 0.00000 -0.00006 -0.00006 -2.00929 D30 2.17971 0.00000 0.00000 0.00005 0.00005 2.17976 D31 -1.64456 -0.00001 0.00000 -0.00077 -0.00077 -1.64533 D32 1.11939 -0.00003 0.00000 0.00094 0.00094 1.12033 D33 0.31869 0.00003 0.00000 -0.00093 -0.00093 0.31776 D34 3.08264 0.00001 0.00000 0.00078 0.00078 3.08342 D35 2.92270 -0.00001 0.00000 0.00075 0.00075 2.92345 D36 -0.59654 -0.00003 0.00000 0.00246 0.00246 -0.59408 D37 -1.11939 0.00003 0.00000 -0.00094 -0.00094 -1.12033 D38 0.59655 0.00003 0.00000 -0.00247 -0.00247 0.59408 D39 -3.08264 -0.00001 0.00000 -0.00078 -0.00078 -3.08342 D40 1.64456 0.00001 0.00000 0.00077 0.00077 1.64533 D41 -2.92269 0.00001 0.00000 -0.00076 -0.00076 -2.92345 D42 -0.31869 -0.00003 0.00000 0.00093 0.00094 -0.31776 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003621 0.001800 NO RMS Displacement 0.001222 0.001200 NO Predicted change in Energy=-1.075085D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103316 1.220142 -0.176614 2 1 0 1.112956 1.300240 -1.260468 3 1 0 1.328454 2.147057 0.344621 4 6 0 1.428457 -0.000005 0.412131 5 1 0 1.614941 -0.000024 1.487214 6 6 0 1.103320 -1.220133 -0.176658 7 1 0 1.112959 -1.300192 -1.260514 8 1 0 1.328461 -2.147066 0.344545 9 6 0 -1.103317 -1.220136 -0.176658 10 1 0 -1.328455 -2.147070 0.344545 11 1 0 -1.112955 -1.300196 -1.260514 12 6 0 -1.428457 -0.000010 0.412131 13 1 0 -1.614941 -0.000029 1.487214 14 6 0 -1.103320 1.220139 -0.176614 15 1 0 -1.112960 1.300237 -1.260468 16 1 0 -1.328461 2.147053 0.344621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086852 0.000000 3 H 1.086989 1.827525 0.000000 4 C 1.393233 2.141907 2.150450 0.000000 5 H 2.125768 3.080979 2.448990 1.091137 0.000000 6 C 2.440275 2.743541 3.414731 1.393233 2.125768 7 H 2.743541 2.600432 3.808730 2.141907 3.080979 8 H 3.414731 3.808730 4.294123 2.150450 2.448990 9 C 3.290014 3.526869 4.186076 2.871458 3.412634 10 H 4.186076 4.518904 5.049623 3.494999 3.818256 11 H 3.526869 3.423002 4.518904 3.308627 4.084345 12 C 2.871457 3.308627 3.494998 2.856914 3.227704 13 H 3.412633 4.084345 3.818256 3.227704 3.229882 14 C 2.206637 2.468407 2.654127 2.871457 3.412633 15 H 2.468407 2.225915 3.042025 3.308627 4.084345 16 H 2.654127 3.042025 2.656915 3.494998 3.818256 6 7 8 9 10 6 C 0.000000 7 H 1.086852 0.000000 8 H 1.086989 1.827525 0.000000 9 C 2.206637 2.468407 2.654128 0.000000 10 H 2.654128 3.042025 2.656916 1.086989 0.000000 11 H 2.468407 2.225915 3.042025 1.086852 1.827525 12 C 2.871458 3.308627 3.494999 1.393233 2.150450 13 H 3.412634 4.084345 3.818256 2.125768 2.448990 14 C 3.290014 3.526868 4.186076 2.440275 3.414731 15 H 3.526869 3.423002 4.518904 2.743541 3.808730 16 H 4.186076 4.518904 5.049623 3.414731 4.294123 11 12 13 14 15 11 H 0.000000 12 C 2.141907 0.000000 13 H 3.080979 1.091137 0.000000 14 C 2.743541 1.393233 2.125768 0.000000 15 H 2.600432 2.141907 3.080979 1.086852 0.000000 16 H 3.808730 2.150450 2.448990 1.086989 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103318 -1.220141 0.176986 2 1 0 1.112958 -1.300238 1.260839 3 1 0 1.328458 -2.147056 -0.344249 4 6 0 1.428457 0.000007 -0.411759 5 1 0 1.614941 0.000026 -1.486842 6 6 0 1.103319 1.220134 0.177029 7 1 0 1.112957 1.300194 1.260886 8 1 0 1.328458 2.147068 -0.344173 9 6 0 -1.103319 1.220134 0.177029 10 1 0 -1.328458 2.147068 -0.344173 11 1 0 -1.112957 1.300194 1.260885 12 6 0 -1.428457 0.000007 -0.411759 13 1 0 -1.614941 0.000026 -1.486842 14 6 0 -1.103318 -1.220141 0.176986 15 1 0 -1.112958 -1.300238 1.260839 16 1 0 -1.328458 -2.147056 -0.344249 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421893 3.5671153 2.2803263 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 225.1458333627 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\boat_ts_lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 7 cycles NFock= 7 Conv=0.51D-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 0.000004163 0.000001137 -0.000002153 2 1 0.000001441 -0.000000543 0.000005523 3 1 -0.000000161 -0.000005935 -0.000002871 4 6 0.000007287 -0.000000118 0.000007358 5 1 -0.000001535 0.000000010 -0.000008408 6 6 0.000004233 -0.000001074 -0.000002114 7 1 0.000001443 0.000000553 0.000005566 8 1 -0.000000179 0.000005971 -0.000002902 9 6 -0.000004232 -0.000001075 -0.000002114 10 1 0.000000179 0.000005971 -0.000002902 11 1 -0.000001443 0.000000553 0.000005566 12 6 -0.000007287 -0.000000118 0.000007357 13 1 0.000001535 0.000000010 -0.000008408 14 6 -0.000004163 0.000001137 -0.000002153 15 1 -0.000001441 -0.000000543 0.000005523 16 1 0.000000161 -0.000005935 -0.000002871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008408 RMS 0.000003984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008547 RMS 0.000002938 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 --- -0.03700 0.00247 0.00747 0.00885 0.01302 Eigenvalues --- 0.01496 0.02540 0.02666 0.03219 0.03331 Eigenvalues --- 0.03975 0.04144 0.04423 0.05092 0.05420 Eigenvalues --- 0.05506 0.05568 0.05663 0.05888 0.06184 Eigenvalues --- 0.06881 0.07248 0.08035 0.11015 0.11043 Eigenvalues --- 0.12230 0.13666 0.18685 0.37748 0.37860 Eigenvalues --- 0.38205 0.38328 0.38584 0.38811 0.38813 Eigenvalues --- 0.38878 0.38884 0.38887 0.40956 0.46156 Eigenvalues --- 0.46444 0.54688 Eigenvectors required to have negative eigenvalues: R4 R9 D19 D35 D41 1 -0.56706 0.56705 -0.12144 0.12143 0.12143 D1 D16 D36 D38 D2 1 -0.12143 -0.11942 0.11942 0.11932 -0.11932 RFO step: Lambda0=3.764002998D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005047 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 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R2 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R3 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R4 4.16994 0.00001 0.00000 0.00029 0.00029 4.17022 R5 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R6 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R7 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 4.16994 0.00001 0.00000 0.00028 0.00028 4.17022 R10 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R13 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R14 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A2 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A3 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A4 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A5 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A6 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A7 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A8 2.13402 0.00000 0.00000 0.00000 0.00000 2.13402 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A11 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A12 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A13 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A14 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A16 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A17 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A19 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A20 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A21 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A22 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A23 2.13402 0.00000 0.00000 0.00000 0.00000 2.13402 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 D1 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D2 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59398 D3 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D4 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D5 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D6 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D7 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D15 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D16 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59398 D17 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D18 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D19 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D20 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D21 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D22 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D23 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D30 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D31 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D32 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D33 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D34 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D35 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D36 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59398 D37 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D38 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59398 D39 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D40 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D41 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D42 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000143 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-2.545291D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3932 -DE/DX = 0.0 ! ! R4 R(1,14) 2.2066 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0911 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3932 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,8) 1.087 -DE/DX = 0.0 ! ! R9 R(6,9) 2.2066 -DE/DX = 0.0 ! ! R10 R(9,10) 1.087 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3932 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0911 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3932 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0869 -DE/DX = 0.0 ! ! R16 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.426 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.9392 -DE/DX = 0.0 ! ! A3 A(2,1,14) 90.5082 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.7244 -DE/DX = 0.0 ! ! A5 A(3,1,14) 101.9538 -DE/DX = 0.0 ! ! A6 A(4,1,14) 103.4955 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.1459 -DE/DX = 0.0 ! ! A8 A(1,4,6) 122.2701 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.1459 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.9392 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.7244 -DE/DX = 0.0 ! ! A12 A(4,6,9) 103.4955 -DE/DX = 0.0 ! ! A13 A(7,6,8) 114.426 -DE/DX = 0.0 ! ! A14 A(7,6,9) 90.5081 -DE/DX = 0.0 ! ! A15 A(8,6,9) 101.9537 -DE/DX = 0.0 ! ! A16 A(6,9,10) 101.9537 -DE/DX = 0.0 ! ! A17 A(6,9,11) 90.5081 -DE/DX = 0.0 ! ! A18 A(6,9,12) 103.4955 -DE/DX = 0.0 ! ! A19 A(10,9,11) 114.426 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.7244 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.9392 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.1459 -DE/DX = 0.0 ! ! A23 A(9,12,14) 122.2701 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,14,12) 103.4955 -DE/DX = 0.0 ! ! A26 A(1,14,15) 90.5082 -DE/DX = 0.0 ! ! A27 A(1,14,16) 101.9537 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.9392 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.7244 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.426 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 167.5011 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -34.0382 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.2061 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 176.6669 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -94.2704 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 64.1904 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 119.9847 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 0.0 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -115.124 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -124.8913 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 115.124 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 0.0 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 0.0 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -119.9847 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 124.8913 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 34.0381 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -176.6668 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -64.1904 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -167.5011 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -18.2061 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 94.2704 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -124.8913 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 119.9847 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 0.0 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 115.124 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 0.0 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -119.9847 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 0.0 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -115.124 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 124.8913 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -94.2704 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 64.1904 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 18.2061 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 176.6668 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 167.5011 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -34.0381 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -64.1904 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 34.0382 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -176.6669 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 94.2704 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -167.5011 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -18.2061 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103316 1.220142 -0.176614 2 1 0 1.112956 1.300240 -1.260468 3 1 0 1.328454 2.147057 0.344621 4 6 0 1.428457 -0.000005 0.412131 5 1 0 1.614941 -0.000024 1.487214 6 6 0 1.103320 -1.220133 -0.176658 7 1 0 1.112959 -1.300192 -1.260514 8 1 0 1.328461 -2.147066 0.344545 9 6 0 -1.103317 -1.220136 -0.176658 10 1 0 -1.328455 -2.147070 0.344545 11 1 0 -1.112955 -1.300196 -1.260514 12 6 0 -1.428457 -0.000010 0.412131 13 1 0 -1.614941 -0.000029 1.487214 14 6 0 -1.103320 1.220139 -0.176614 15 1 0 -1.112960 1.300237 -1.260468 16 1 0 -1.328461 2.147053 0.344621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086852 0.000000 3 H 1.086989 1.827525 0.000000 4 C 1.393233 2.141907 2.150450 0.000000 5 H 2.125768 3.080979 2.448990 1.091137 0.000000 6 C 2.440275 2.743541 3.414731 1.393233 2.125768 7 H 2.743541 2.600432 3.808730 2.141907 3.080979 8 H 3.414731 3.808730 4.294123 2.150450 2.448990 9 C 3.290014 3.526869 4.186076 2.871458 3.412634 10 H 4.186076 4.518904 5.049623 3.494999 3.818256 11 H 3.526869 3.423002 4.518904 3.308627 4.084345 12 C 2.871457 3.308627 3.494998 2.856914 3.227704 13 H 3.412633 4.084345 3.818256 3.227704 3.229882 14 C 2.206637 2.468407 2.654127 2.871457 3.412633 15 H 2.468407 2.225915 3.042025 3.308627 4.084345 16 H 2.654127 3.042025 2.656915 3.494998 3.818256 6 7 8 9 10 6 C 0.000000 7 H 1.086852 0.000000 8 H 1.086989 1.827525 0.000000 9 C 2.206637 2.468407 2.654128 0.000000 10 H 2.654128 3.042025 2.656916 1.086989 0.000000 11 H 2.468407 2.225915 3.042025 1.086852 1.827525 12 C 2.871458 3.308627 3.494999 1.393233 2.150450 13 H 3.412634 4.084345 3.818256 2.125768 2.448990 14 C 3.290014 3.526868 4.186076 2.440275 3.414731 15 H 3.526869 3.423002 4.518904 2.743541 3.808730 16 H 4.186076 4.518904 5.049623 3.414731 4.294123 11 12 13 14 15 11 H 0.000000 12 C 2.141907 0.000000 13 H 3.080979 1.091137 0.000000 14 C 2.743541 1.393233 2.125768 0.000000 15 H 2.600432 2.141907 3.080979 1.086852 0.000000 16 H 3.808730 2.150450 2.448990 1.086989 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103318 -1.220141 0.176986 2 1 0 1.112958 -1.300238 1.260839 3 1 0 1.328458 -2.147056 -0.344249 4 6 0 1.428457 0.000007 -0.411759 5 1 0 1.614941 0.000026 -1.486842 6 6 0 1.103319 1.220134 0.177029 7 1 0 1.112957 1.300194 1.260886 8 1 0 1.328458 2.147068 -0.344173 9 6 0 -1.103319 1.220134 0.177029 10 1 0 -1.328458 2.147068 -0.344173 11 1 0 -1.112957 1.300194 1.260885 12 6 0 -1.428457 0.000007 -0.411759 13 1 0 -1.614941 0.000026 -1.486842 14 6 0 -1.103318 -1.220141 0.176986 15 1 0 -1.112958 -1.300238 1.260839 16 1 0 -1.328458 -2.147056 -0.344249 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421893 3.5671153 2.2803263 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51908 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092617 0.370465 0.364835 0.566544 -0.054237 -0.042818 2 H 0.370465 0.575631 -0.041537 -0.035404 0.005751 -0.008936 3 H 0.364835 -0.041537 0.567530 -0.025869 -0.007039 0.005211 4 C 0.566544 -0.035404 -0.025869 4.723792 0.377111 0.566544 5 H -0.054237 0.005751 -0.007039 0.377111 0.617640 -0.054237 6 C -0.042818 -0.008936 0.005211 0.566544 -0.054237 5.092616 7 H -0.008936 0.005001 -0.000054 -0.035404 0.005751 0.370465 8 H 0.005211 -0.000054 -0.000208 -0.025869 -0.007039 0.364835 9 C -0.021190 0.001182 0.000207 -0.023315 0.000339 0.107708 10 H 0.000207 -0.000008 -0.000002 0.000374 0.000054 -0.007183 11 H 0.001182 -0.000174 -0.000008 -0.001341 -0.000051 -0.013111 12 C -0.023315 -0.001341 0.000374 -0.041569 -0.001128 -0.023315 13 H 0.000339 -0.000051 0.000054 -0.001128 -0.000315 0.000339 14 C 0.107708 -0.013111 -0.007183 -0.023315 0.000339 -0.021190 15 H -0.013111 -0.003860 0.000861 -0.001341 -0.000051 0.001182 16 H -0.007183 0.000861 -0.001471 0.000374 0.000054 0.000207 7 8 9 10 11 12 1 C -0.008936 0.005211 -0.021190 0.000207 0.001182 -0.023315 2 H 0.005001 -0.000054 0.001182 -0.000008 -0.000174 -0.001341 3 H -0.000054 -0.000208 0.000207 -0.000002 -0.000008 0.000374 4 C -0.035404 -0.025869 -0.023315 0.000374 -0.001341 -0.041569 5 H 0.005751 -0.007039 0.000339 0.000054 -0.000051 -0.001128 6 C 0.370465 0.364835 0.107708 -0.007183 -0.013111 -0.023315 7 H 0.575631 -0.041537 -0.013111 0.000861 -0.003860 -0.001341 8 H -0.041537 0.567530 -0.007183 -0.001471 0.000861 0.000374 9 C -0.013111 -0.007183 5.092616 0.364835 0.370465 0.566544 10 H 0.000861 -0.001471 0.364835 0.567530 -0.041537 -0.025869 11 H -0.003860 0.000861 0.370465 -0.041537 0.575631 -0.035404 12 C -0.001341 0.000374 0.566544 -0.025869 -0.035404 4.723792 13 H -0.000051 0.000054 -0.054237 -0.007039 0.005751 0.377111 14 C 0.001182 0.000207 -0.042818 0.005211 -0.008936 0.566544 15 H -0.000174 -0.000008 -0.008936 -0.000054 0.005001 -0.035404 16 H -0.000008 -0.000002 0.005211 -0.000208 -0.000054 -0.025869 13 14 15 16 1 C 0.000339 0.107708 -0.013111 -0.007183 2 H -0.000051 -0.013111 -0.003860 0.000861 3 H 0.000054 -0.007183 0.000861 -0.001471 4 C -0.001128 -0.023315 -0.001341 0.000374 5 H -0.000315 0.000339 -0.000051 0.000054 6 C 0.000339 -0.021190 0.001182 0.000207 7 H -0.000051 0.001182 -0.000174 -0.000008 8 H 0.000054 0.000207 -0.000008 -0.000002 9 C -0.054237 -0.042818 -0.008936 0.005211 10 H -0.007039 0.005211 -0.000054 -0.000208 11 H 0.005751 -0.008936 0.005001 -0.000054 12 C 0.377111 0.566544 -0.035404 -0.025869 13 H 0.617640 -0.054237 0.005751 -0.007039 14 C -0.054237 5.092617 0.370465 0.364835 15 H 0.005751 0.370465 0.575631 -0.041537 16 H -0.007039 0.364835 -0.041537 0.567530 Mulliken charges: 1 1 C -0.338319 2 H 0.145585 3 H 0.144298 4 C -0.020186 5 H 0.117059 6 C -0.338319 7 H 0.145584 8 H 0.144298 9 C -0.338319 10 H 0.144298 11 H 0.145584 12 C -0.020186 13 H 0.117059 14 C -0.338319 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 4 C 0.096873 6 C -0.048436 9 C -0.048436 12 C 0.096873 14 C -0.048437 Electronic spatial extent (au): = 605.5382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 1.2143 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5297 XZZ= 0.0000 YZZ= -0.0001 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1354 YYYY= -319.1242 ZZZZ= -94.8292 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0019 ZZZX= 0.0000 ZZZY= -0.0021 XXYY= -119.4767 XXZZ= -79.0153 YYZZ= -70.2661 XXYZ= -0.0007 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251458333627D+02 E-N=-9.924390590722D+02 KE= 2.321693683497D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RB3LYP|6-31G(d)|C6H10|HJW13|16-Nov- 2015|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivit y||Title Card Required||0,1|C,1.1033164511,1.2201422208,-0.1766143726| H,1.1129555655,1.3002399938,-1.2604676194|H,1.3284544139,2.1470574713, 0.3446206161|C,1.4284567886,-0.0000052303,0.4121309263|H,1.6149412564, -0.0000239819,1.4872138391|C,1.1033204728,-1.2201328829,-0.1766576074| H,1.1129593746,-1.3001921767,-1.2605137198|H,1.3284611972,-2.147065880 2,0.3445446396|C,-1.1033167541,-1.2201362484,-0.176657544|H,-1.3284546 231,-2.1470699205,0.3445447365|H,-1.1129554695,-1.300195597,-1.2605136 538|C,-1.4284567598,-0.0000095758,0.4121309834|H,-1.6149411856,-0.0000 288771,1.4872139034|C,-1.1033201583,1.2201388541,-0.17661435|H,-1.1129 595435,1.3002365703,-1.2604675988|H,-1.3284609364,2.1470534304,0.34462 06213||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5430931|RMSD=5.082e- 009|RMSF=3.984e-006|Dipole=0.,-0.000001,-0.0241235|Quadrupole=-3.41714 87,1.7245292,1.6926195,-0.0000078,0.,0.0000006|PG=C01 [X(C6H10)]||@ RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 2 minutes 1.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 16 12:33:06 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=-5,116=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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\boat_ts_lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1033164511,1.2201422208,-0.1766143726 H,0,1.1129555655,1.3002399938,-1.2604676194 H,0,1.3284544139,2.1470574713,0.3446206161 C,0,1.4284567886,-0.0000052303,0.4121309263 H,0,1.6149412564,-0.0000239819,1.4872138391 C,0,1.1033204728,-1.2201328829,-0.1766576074 H,0,1.1129593746,-1.3001921767,-1.2605137198 H,0,1.3284611972,-2.1470658802,0.3445446396 C,0,-1.1033167541,-1.2201362484,-0.176657544 H,0,-1.3284546231,-2.1470699205,0.3445447365 H,0,-1.1129554695,-1.300195597,-1.2605136538 C,0,-1.4284567598,-0.0000095758,0.4121309834 H,0,-1.6149411856,-0.0000288771,1.4872139034 C,0,-1.1033201583,1.2201388541,-0.17661435 H,0,-1.1129595435,1.3002365703,-1.2604675988 H,0,-1.3284609364,2.1470534304,0.3446206213 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.087 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3932 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2066 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0911 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3932 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0869 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.087 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.2066 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.087 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3932 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0911 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3932 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.426 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.9392 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 90.5082 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.7244 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 101.9538 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 103.4955 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.1459 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 122.2701 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.1459 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.9392 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.7244 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 103.4955 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 114.426 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 90.5081 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 101.9537 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 101.9537 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 90.5081 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 103.4955 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 114.426 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.7244 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.9392 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 117.1459 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 122.2701 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.1459 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 103.4955 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 90.5082 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 101.9537 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.9392 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 119.7244 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.426 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 167.5011 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -34.0382 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.2061 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 176.6669 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -94.2704 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 64.1904 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) 119.9847 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -115.124 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) -124.8913 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 115.124 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 0.0 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 0.0 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -119.9847 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 124.8913 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 34.0381 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -176.6668 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) -64.1904 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -167.5011 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -18.2061 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) 94.2704 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) -124.8913 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) 119.9847 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) 0.0 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 115.124 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) 0.0 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) -119.9847 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) 0.0 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) -115.124 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) 124.8913 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) -94.2704 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) 64.1904 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 18.2061 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 176.6668 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 167.5011 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -34.0381 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) -64.1904 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 34.0382 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -176.6669 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) 94.2704 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -167.5011 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -18.2061 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103316 1.220142 -0.176614 2 1 0 1.112956 1.300240 -1.260468 3 1 0 1.328454 2.147057 0.344621 4 6 0 1.428457 -0.000005 0.412131 5 1 0 1.614941 -0.000024 1.487214 6 6 0 1.103320 -1.220133 -0.176658 7 1 0 1.112959 -1.300192 -1.260514 8 1 0 1.328461 -2.147066 0.344545 9 6 0 -1.103317 -1.220136 -0.176658 10 1 0 -1.328455 -2.147070 0.344545 11 1 0 -1.112955 -1.300196 -1.260514 12 6 0 -1.428457 -0.000010 0.412131 13 1 0 -1.614941 -0.000029 1.487214 14 6 0 -1.103320 1.220139 -0.176614 15 1 0 -1.112960 1.300237 -1.260468 16 1 0 -1.328461 2.147053 0.344621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086852 0.000000 3 H 1.086989 1.827525 0.000000 4 C 1.393233 2.141907 2.150450 0.000000 5 H 2.125768 3.080979 2.448990 1.091137 0.000000 6 C 2.440275 2.743541 3.414731 1.393233 2.125768 7 H 2.743541 2.600432 3.808730 2.141907 3.080979 8 H 3.414731 3.808730 4.294123 2.150450 2.448990 9 C 3.290014 3.526869 4.186076 2.871458 3.412634 10 H 4.186076 4.518904 5.049623 3.494999 3.818256 11 H 3.526869 3.423002 4.518904 3.308627 4.084345 12 C 2.871457 3.308627 3.494998 2.856914 3.227704 13 H 3.412633 4.084345 3.818256 3.227704 3.229882 14 C 2.206637 2.468407 2.654127 2.871457 3.412633 15 H 2.468407 2.225915 3.042025 3.308627 4.084345 16 H 2.654127 3.042025 2.656915 3.494998 3.818256 6 7 8 9 10 6 C 0.000000 7 H 1.086852 0.000000 8 H 1.086989 1.827525 0.000000 9 C 2.206637 2.468407 2.654128 0.000000 10 H 2.654128 3.042025 2.656916 1.086989 0.000000 11 H 2.468407 2.225915 3.042025 1.086852 1.827525 12 C 2.871458 3.308627 3.494999 1.393233 2.150450 13 H 3.412634 4.084345 3.818256 2.125768 2.448990 14 C 3.290014 3.526868 4.186076 2.440275 3.414731 15 H 3.526869 3.423002 4.518904 2.743541 3.808730 16 H 4.186076 4.518904 5.049623 3.414731 4.294123 11 12 13 14 15 11 H 0.000000 12 C 2.141907 0.000000 13 H 3.080979 1.091137 0.000000 14 C 2.743541 1.393233 2.125768 0.000000 15 H 2.600432 2.141907 3.080979 1.086852 0.000000 16 H 3.808730 2.150450 2.448990 1.086989 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103318 -1.220141 0.176986 2 1 0 1.112958 -1.300238 1.260839 3 1 0 1.328458 -2.147056 -0.344249 4 6 0 1.428457 0.000007 -0.411759 5 1 0 1.614941 0.000026 -1.486842 6 6 0 1.103319 1.220134 0.177029 7 1 0 1.112957 1.300194 1.260886 8 1 0 1.328458 2.147068 -0.344173 9 6 0 -1.103319 1.220134 0.177029 10 1 0 -1.328458 2.147068 -0.344173 11 1 0 -1.112957 1.300194 1.260885 12 6 0 -1.428457 0.000007 -0.411759 13 1 0 -1.614941 0.000026 -1.486842 14 6 0 -1.103318 -1.220141 0.176986 15 1 0 -1.112958 -1.300238 1.260839 16 1 0 -1.328458 -2.147056 -0.344249 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421893 3.5671153 2.2803263 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 225.1458333627 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\boat_ts_lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 1 cycles NFock= 1 Conv=0.70D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.12D-14 4.55D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51908 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092616 0.370465 0.364835 0.566544 -0.054237 -0.042818 2 H 0.370465 0.575631 -0.041537 -0.035404 0.005751 -0.008936 3 H 0.364835 -0.041537 0.567530 -0.025869 -0.007039 0.005211 4 C 0.566544 -0.035404 -0.025869 4.723793 0.377111 0.566544 5 H -0.054237 0.005751 -0.007039 0.377111 0.617640 -0.054237 6 C -0.042818 -0.008936 0.005211 0.566544 -0.054237 5.092617 7 H -0.008936 0.005001 -0.000054 -0.035404 0.005751 0.370465 8 H 0.005211 -0.000054 -0.000208 -0.025869 -0.007039 0.364835 9 C -0.021190 0.001182 0.000207 -0.023315 0.000339 0.107708 10 H 0.000207 -0.000008 -0.000002 0.000374 0.000054 -0.007183 11 H 0.001182 -0.000174 -0.000008 -0.001341 -0.000051 -0.013111 12 C -0.023315 -0.001341 0.000374 -0.041569 -0.001128 -0.023315 13 H 0.000339 -0.000051 0.000054 -0.001128 -0.000315 0.000339 14 C 0.107708 -0.013111 -0.007183 -0.023315 0.000339 -0.021190 15 H -0.013111 -0.003860 0.000861 -0.001341 -0.000051 0.001182 16 H -0.007183 0.000861 -0.001471 0.000374 0.000054 0.000207 7 8 9 10 11 12 1 C -0.008936 0.005211 -0.021190 0.000207 0.001182 -0.023315 2 H 0.005001 -0.000054 0.001182 -0.000008 -0.000174 -0.001341 3 H -0.000054 -0.000208 0.000207 -0.000002 -0.000008 0.000374 4 C -0.035404 -0.025869 -0.023315 0.000374 -0.001341 -0.041569 5 H 0.005751 -0.007039 0.000339 0.000054 -0.000051 -0.001128 6 C 0.370465 0.364835 0.107708 -0.007183 -0.013111 -0.023315 7 H 0.575631 -0.041537 -0.013111 0.000861 -0.003860 -0.001341 8 H -0.041537 0.567530 -0.007183 -0.001471 0.000861 0.000374 9 C -0.013111 -0.007183 5.092617 0.364835 0.370465 0.566544 10 H 0.000861 -0.001471 0.364835 0.567530 -0.041537 -0.025869 11 H -0.003860 0.000861 0.370465 -0.041537 0.575631 -0.035404 12 C -0.001341 0.000374 0.566544 -0.025869 -0.035404 4.723793 13 H -0.000051 0.000054 -0.054237 -0.007039 0.005751 0.377111 14 C 0.001182 0.000207 -0.042818 0.005211 -0.008936 0.566544 15 H -0.000174 -0.000008 -0.008936 -0.000054 0.005001 -0.035404 16 H -0.000008 -0.000002 0.005211 -0.000208 -0.000054 -0.025869 13 14 15 16 1 C 0.000339 0.107708 -0.013111 -0.007183 2 H -0.000051 -0.013111 -0.003860 0.000861 3 H 0.000054 -0.007183 0.000861 -0.001471 4 C -0.001128 -0.023315 -0.001341 0.000374 5 H -0.000315 0.000339 -0.000051 0.000054 6 C 0.000339 -0.021190 0.001182 0.000207 7 H -0.000051 0.001182 -0.000174 -0.000008 8 H 0.000054 0.000207 -0.000008 -0.000002 9 C -0.054237 -0.042818 -0.008936 0.005211 10 H -0.007039 0.005211 -0.000054 -0.000208 11 H 0.005751 -0.008936 0.005001 -0.000054 12 C 0.377111 0.566544 -0.035404 -0.025869 13 H 0.617640 -0.054237 0.005751 -0.007039 14 C -0.054237 5.092616 0.370465 0.364835 15 H 0.005751 0.370465 0.575631 -0.041537 16 H -0.007039 0.364835 -0.041537 0.567530 Mulliken charges: 1 1 C -0.338318 2 H 0.145584 3 H 0.144298 4 C -0.020186 5 H 0.117059 6 C -0.338320 7 H 0.145585 8 H 0.144298 9 C -0.338320 10 H 0.144298 11 H 0.145585 12 C -0.020186 13 H 0.117059 14 C -0.338318 15 H 0.145584 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048436 4 C 0.096873 6 C -0.048437 9 C -0.048437 12 C 0.096873 14 C -0.048436 APT charges: 1 1 C 0.081456 2 H -0.013915 3 H -0.008569 4 C -0.122097 5 H 0.004152 6 C 0.081455 7 H -0.013914 8 H -0.008568 9 C 0.081455 10 H -0.008568 11 H -0.013914 12 C -0.122097 13 H 0.004152 14 C 0.081456 15 H -0.013915 16 H -0.008569 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058973 4 C -0.117945 6 C 0.058972 9 C 0.058972 12 C -0.117945 14 C 0.058973 Electronic spatial extent (au): = 605.5382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 1.2143 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5297 XZZ= 0.0000 YZZ= -0.0001 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1354 YYYY= -319.1242 ZZZZ= -94.8291 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0019 ZZZX= 0.0000 ZZZY= -0.0020 XXYY= -119.4767 XXZZ= -79.0153 YYZZ= -70.2661 XXYZ= -0.0007 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251458333627D+02 E-N=-9.924390589538D+02 KE= 2.321693683706D+02 Exact polarizability: 72.802 0.000 80.965 0.000 0.000 55.245 Approx polarizability: 124.886 0.000 140.154 0.000 0.001 81.667 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.3610 -8.4080 0.0004 0.0006 0.0007 15.4617 Low frequencies --- 17.6120 135.6111 261.7000 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5752261 1.2073910 0.5198255 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -530.3610 135.5553 261.7000 Red. masses -- 9.1577 2.2437 6.7701 Frc consts -- 1.5177 0.0243 0.2732 IR Inten -- 0.3357 0.0000 0.2875 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 -0.01 -0.01 0.04 0.16 0.35 -0.01 0.01 2 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 0.14 0.02 0.01 3 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 0.28 -0.02 0.01 4 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.14 0.00 -0.03 5 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.20 0.00 -0.01 6 6 -0.43 0.03 0.01 0.01 0.04 -0.16 0.35 0.01 0.01 7 1 0.15 0.03 0.02 0.11 0.22 -0.17 0.14 -0.02 0.01 8 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 0.28 0.02 0.01 9 6 0.43 0.03 0.01 0.01 -0.04 0.16 -0.35 0.01 0.01 10 1 0.20 -0.01 0.02 -0.04 0.04 0.33 -0.28 0.02 0.01 11 1 -0.15 0.03 0.02 0.11 -0.22 0.17 -0.14 -0.02 0.01 12 6 0.00 -0.06 0.00 0.00 0.04 0.00 -0.14 0.00 -0.03 13 1 0.00 -0.02 0.00 0.00 0.19 0.00 -0.20 0.00 -0.01 14 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 -0.35 -0.01 0.01 15 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 -0.14 0.02 0.01 16 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 -0.28 -0.02 0.01 4 5 6 A A A Frequencies -- 339.3038 384.8868 401.5917 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2890 1.9970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.05 0.07 0.00 0.09 -0.01 0.09 0.03 2 1 -0.21 0.16 -0.05 0.25 0.05 0.09 -0.08 0.37 0.05 3 1 -0.24 0.15 -0.04 0.02 0.00 0.08 0.02 -0.04 0.28 4 6 0.00 0.13 0.00 -0.15 0.00 -0.01 0.03 0.00 -0.12 5 1 0.00 0.17 0.00 -0.53 0.00 -0.08 0.11 0.00 -0.10 6 6 0.21 0.16 0.05 0.07 0.00 0.09 -0.01 -0.09 0.03 7 1 0.21 0.16 0.05 0.25 -0.05 0.09 -0.08 -0.37 0.05 8 1 0.24 0.15 0.04 0.02 0.00 0.08 0.02 0.04 0.28 9 6 0.21 -0.16 -0.05 0.07 0.00 -0.09 -0.01 0.09 -0.03 10 1 0.24 -0.15 -0.04 0.02 0.00 -0.08 0.02 -0.04 -0.28 11 1 0.21 -0.16 -0.05 0.25 0.05 -0.09 -0.08 0.37 -0.05 12 6 0.00 -0.13 0.00 -0.15 0.00 0.01 0.03 0.00 0.12 13 1 0.00 -0.17 0.00 -0.53 0.00 0.08 0.11 0.00 0.10 14 6 -0.21 -0.16 0.05 0.07 0.00 -0.09 -0.01 -0.09 -0.03 15 1 -0.21 -0.16 0.05 0.25 -0.05 -0.09 -0.08 -0.37 -0.05 16 1 -0.24 -0.15 0.04 0.02 0.00 -0.08 0.02 0.04 -0.28 7 8 9 A A A Frequencies -- 403.9632 437.1304 747.4720 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1505 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 0.03 -0.09 -0.02 0.00 0.03 0.01 2 1 -0.17 -0.19 -0.06 0.11 -0.32 -0.04 0.22 -0.08 0.01 3 1 0.07 0.02 -0.12 -0.01 0.03 -0.25 -0.38 0.02 -0.13 4 6 0.16 0.00 0.12 -0.11 0.00 0.08 0.13 0.00 0.00 5 1 0.49 0.00 0.17 -0.30 0.00 0.05 -0.23 0.00 -0.06 6 6 -0.04 0.04 -0.05 0.03 0.09 -0.02 0.00 -0.03 0.01 7 1 -0.17 0.19 -0.06 0.11 0.32 -0.04 0.22 0.08 0.01 8 1 0.07 -0.02 -0.12 -0.01 -0.03 -0.25 -0.38 -0.02 -0.13 9 6 0.04 0.04 -0.05 -0.03 0.09 -0.02 0.00 -0.03 0.01 10 1 -0.07 -0.02 -0.12 0.01 -0.03 -0.25 0.38 -0.02 -0.13 11 1 0.17 0.19 -0.06 -0.11 0.32 -0.04 -0.22 0.08 0.01 12 6 -0.16 0.00 0.12 0.11 0.00 0.08 -0.13 0.00 0.00 13 1 -0.49 0.00 0.17 0.30 0.00 0.05 0.23 0.00 -0.06 14 6 0.04 -0.04 -0.05 -0.03 -0.09 -0.02 0.00 0.03 0.01 15 1 0.17 -0.19 -0.06 -0.11 -0.32 -0.04 -0.22 -0.08 0.01 16 1 -0.07 0.02 -0.12 0.01 0.03 -0.25 0.38 0.02 -0.13 10 11 12 A A A Frequencies -- 769.4249 783.1764 831.6861 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6887 1.6999 23.3338 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 1 -0.14 0.03 -0.02 0.30 -0.19 0.03 -0.30 0.05 -0.02 3 1 0.39 0.01 0.06 -0.28 0.07 -0.19 -0.38 -0.06 -0.02 4 6 -0.13 0.00 -0.01 0.00 0.01 0.00 0.00 -0.05 0.00 5 1 0.35 0.00 0.08 0.00 -0.06 0.00 0.00 -0.07 0.00 6 6 0.03 0.03 -0.02 -0.02 0.01 -0.04 0.00 0.03 0.02 7 1 -0.14 -0.03 -0.02 -0.30 -0.19 -0.03 0.30 0.05 0.02 8 1 0.39 -0.01 0.06 0.28 0.07 0.19 0.38 -0.06 0.02 9 6 0.03 -0.03 0.02 0.02 0.01 -0.04 0.00 0.03 0.02 10 1 0.39 0.01 -0.06 -0.28 0.07 0.19 -0.38 -0.06 0.02 11 1 -0.14 0.03 0.02 0.30 -0.19 -0.03 -0.30 0.05 0.02 12 6 -0.13 0.00 0.01 0.00 0.01 0.00 0.00 -0.05 0.00 13 1 0.35 0.00 -0.08 0.00 -0.06 0.00 0.00 -0.07 0.00 14 6 0.03 0.03 0.02 -0.02 0.01 0.04 0.00 0.03 -0.02 15 1 -0.14 -0.03 0.02 -0.30 -0.19 0.03 0.30 0.05 -0.02 16 1 0.39 -0.01 -0.06 0.28 0.07 -0.19 0.38 -0.06 -0.02 13 14 15 A A A Frequencies -- 864.9001 960.6716 981.8993 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5239 0.5783 0.7019 IR Inten -- 0.0000 0.0000 2.4285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.06 -0.01 0.01 0.03 0.04 0.02 0.01 2 1 -0.29 0.16 -0.04 -0.22 -0.28 0.01 -0.28 -0.02 0.00 3 1 0.30 -0.08 0.17 0.20 0.17 -0.16 -0.35 -0.02 -0.07 4 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 -0.01 5 1 0.00 0.11 0.00 0.00 -0.22 0.00 0.27 0.00 0.06 6 6 0.00 -0.02 0.06 0.01 0.01 -0.03 0.04 -0.02 0.01 7 1 0.29 0.16 0.04 0.22 -0.28 -0.01 -0.28 0.02 0.00 8 1 -0.30 -0.08 -0.17 -0.20 0.17 0.16 -0.35 0.02 -0.07 9 6 0.00 0.02 -0.06 0.01 -0.01 0.03 -0.04 -0.02 0.01 10 1 -0.30 0.08 0.17 -0.20 -0.17 -0.16 0.35 0.02 -0.07 11 1 0.29 -0.16 -0.04 0.22 0.28 0.01 0.28 0.02 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 -0.01 13 1 0.00 -0.11 0.00 0.00 0.22 0.00 -0.27 0.00 0.06 14 6 0.00 0.02 0.06 -0.01 -0.01 -0.03 -0.04 0.02 0.01 15 1 -0.29 -0.16 0.04 -0.22 0.28 -0.01 0.28 -0.02 0.00 16 1 0.30 0.08 -0.17 0.20 -0.17 0.16 0.35 -0.02 -0.07 16 17 18 A A A Frequencies -- 989.4002 1013.0462 1020.1667 Red. masses -- 1.0831 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2426 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 -0.07 -0.01 0.00 2 1 0.24 0.27 -0.01 -0.25 -0.01 0.01 0.36 0.01 0.01 3 1 -0.16 -0.17 0.16 -0.37 -0.15 0.03 0.33 0.07 0.03 4 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.01 0.00 5 1 0.00 0.27 0.00 0.20 0.00 0.01 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 -0.24 0.27 0.01 -0.25 0.01 0.01 -0.36 0.01 -0.01 8 1 0.16 -0.17 -0.16 -0.37 0.15 0.03 -0.33 0.07 -0.03 9 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 0.07 0.01 0.00 10 1 -0.16 -0.17 -0.16 -0.37 -0.15 -0.03 -0.33 -0.07 0.03 11 1 0.24 0.27 0.01 -0.25 -0.01 -0.01 -0.36 -0.01 0.01 12 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 0.01 0.00 13 1 0.00 0.27 0.00 0.20 0.00 -0.01 0.00 0.01 0.00 14 6 -0.01 -0.02 -0.03 0.07 0.04 -0.01 -0.07 0.01 0.00 15 1 -0.24 0.27 -0.01 -0.25 0.01 -0.01 0.36 -0.01 -0.01 16 1 0.16 -0.17 0.16 -0.37 0.15 -0.03 0.33 -0.07 -0.03 19 20 21 A A A Frequencies -- 1037.4140 1040.7510 1080.0374 Red. masses -- 1.4364 1.4135 1.3459 Frc consts -- 0.9108 0.9020 0.9250 IR Inten -- 0.1735 42.6368 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.02 -0.01 -0.08 -0.03 -0.01 -0.08 0.01 2 1 -0.24 0.08 0.00 -0.20 0.07 -0.01 0.31 0.03 0.03 3 1 -0.11 -0.25 0.21 0.13 -0.18 0.20 -0.13 -0.16 0.10 4 6 0.05 0.00 0.00 0.06 0.00 0.01 -0.03 0.00 -0.05 5 1 -0.34 0.00 -0.07 -0.45 0.00 -0.09 0.43 0.00 0.03 6 6 0.01 0.09 -0.02 -0.01 0.08 -0.03 -0.01 0.08 0.01 7 1 -0.24 -0.08 0.00 -0.20 -0.07 -0.01 0.31 -0.03 0.03 8 1 -0.11 0.25 0.21 0.13 0.18 0.20 -0.13 0.16 0.10 9 6 -0.01 0.09 -0.02 -0.01 -0.08 0.03 0.01 0.08 0.01 10 1 0.11 0.25 0.21 0.13 -0.18 -0.20 0.13 0.16 0.10 11 1 0.24 -0.08 0.00 -0.20 0.07 0.01 -0.31 -0.03 0.03 12 6 -0.05 0.00 0.00 0.06 0.00 -0.01 0.03 0.00 -0.05 13 1 0.34 0.00 -0.07 -0.45 0.00 0.09 -0.43 0.00 0.03 14 6 -0.01 -0.09 -0.02 -0.01 0.08 0.03 0.01 -0.08 0.01 15 1 0.24 0.08 0.00 -0.20 -0.07 0.01 -0.31 0.03 0.03 16 1 0.11 -0.25 0.21 0.13 0.18 -0.20 0.13 -0.16 0.10 22 23 24 A A A Frequencies -- 1081.2980 1284.8456 1286.6870 Red. masses -- 1.3312 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2337 0.8669 0.2277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 0.00 0.01 -0.04 0.05 0.03 0.04 -0.09 2 1 0.37 0.09 0.02 -0.18 -0.21 0.04 0.04 0.43 -0.07 3 1 -0.06 -0.18 0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02 4 6 0.00 0.00 -0.01 0.00 0.09 0.00 -0.05 0.00 0.17 5 1 0.28 0.00 0.03 0.00 0.56 0.00 -0.06 0.00 0.18 6 6 -0.04 0.08 0.00 -0.01 -0.04 -0.05 0.03 -0.04 -0.09 7 1 0.37 -0.09 0.02 0.18 -0.21 -0.04 0.04 -0.43 -0.07 8 1 -0.06 0.18 0.16 0.06 -0.07 -0.06 -0.12 0.02 -0.02 9 6 -0.04 -0.08 0.00 0.01 -0.04 -0.05 0.03 0.04 0.09 10 1 -0.06 -0.18 -0.16 -0.06 -0.07 -0.06 -0.12 -0.02 0.02 11 1 0.37 0.09 -0.02 -0.18 -0.21 -0.04 0.04 0.43 0.07 12 6 0.00 0.00 0.01 0.00 0.09 0.00 -0.05 0.00 -0.17 13 1 0.28 0.00 -0.03 0.00 0.56 0.00 -0.06 0.00 -0.18 14 6 -0.04 0.08 0.00 -0.01 -0.04 0.05 0.03 -0.04 0.09 15 1 0.37 -0.09 -0.02 0.18 -0.21 0.04 0.04 -0.43 0.07 16 1 -0.06 0.18 -0.16 0.06 -0.07 0.06 -0.12 0.02 0.02 25 26 27 A A A Frequencies -- 1293.9516 1305.2588 1447.7164 Red. masses -- 2.0195 1.2586 1.3209 Frc consts -- 1.9922 1.2634 1.6311 IR Inten -- 0.5667 0.0000 4.0005 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 1 0.16 0.41 -0.06 -0.04 -0.19 0.05 0.02 -0.20 -0.03 3 1 -0.09 -0.04 0.01 0.01 -0.03 0.05 -0.06 -0.20 0.27 4 6 -0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 5 1 -0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 6 6 0.02 -0.02 -0.09 0.02 -0.04 -0.05 -0.01 -0.01 0.03 7 1 0.16 -0.41 -0.06 0.04 -0.19 -0.05 -0.02 -0.20 0.03 8 1 -0.09 0.04 0.01 -0.01 -0.03 -0.05 0.06 -0.20 -0.27 9 6 -0.02 -0.02 -0.09 0.02 0.04 0.05 0.01 -0.01 0.03 10 1 0.09 0.04 0.01 -0.01 0.03 0.05 -0.06 -0.20 -0.27 11 1 -0.16 -0.41 -0.06 0.04 0.19 0.05 0.02 -0.20 0.03 12 6 0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 13 1 0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 14 6 -0.02 0.02 -0.09 -0.02 0.04 -0.05 -0.01 -0.01 -0.03 15 1 -0.16 0.41 -0.06 -0.04 0.19 -0.05 -0.02 -0.20 -0.03 16 1 0.09 -0.04 0.01 0.01 0.03 -0.05 0.06 -0.20 0.27 28 29 30 A A A Frequencies -- 1460.1356 1542.4923 1556.7187 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3409 5.4703 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.01 -0.07 0.04 0.01 0.06 -0.04 2 1 -0.05 0.28 0.03 -0.05 0.31 0.07 0.07 -0.31 -0.06 3 1 0.03 0.20 -0.31 0.03 0.16 -0.34 -0.02 -0.16 0.33 4 6 0.00 -0.08 0.00 0.02 0.00 -0.04 -0.02 0.00 0.03 5 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 6 6 -0.01 -0.01 -0.02 -0.01 0.07 0.04 0.01 -0.06 -0.04 7 1 0.05 0.28 -0.03 -0.05 -0.31 0.07 0.07 0.31 -0.06 8 1 -0.03 0.19 0.31 0.03 -0.16 -0.34 -0.02 0.16 0.33 9 6 -0.01 0.01 0.02 -0.01 -0.07 -0.04 -0.01 -0.06 -0.04 10 1 -0.03 -0.19 -0.31 0.03 0.16 0.34 0.02 0.16 0.33 11 1 0.05 -0.28 0.03 -0.05 0.31 -0.07 -0.07 0.31 -0.06 12 6 0.00 0.08 0.00 0.02 0.00 0.04 0.02 0.00 0.03 13 1 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 0.04 14 6 0.01 0.01 -0.02 -0.01 0.07 -0.04 -0.01 0.06 -0.04 15 1 -0.05 -0.28 -0.03 -0.05 -0.31 -0.07 -0.07 -0.31 -0.06 16 1 0.03 -0.20 0.31 0.03 -0.16 0.34 0.02 -0.16 0.33 31 32 33 A A A Frequencies -- 1575.2141 1639.2736 3134.9676 Red. masses -- 1.8792 3.4707 1.0843 Frc consts -- 2.7473 5.4950 6.2788 IR Inten -- 0.2023 0.0000 8.5655 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 1 -0.09 0.33 0.06 -0.02 0.29 0.09 0.00 0.00 0.03 3 1 -0.05 0.05 -0.26 -0.01 -0.01 -0.20 0.02 -0.10 -0.06 4 6 0.00 0.14 0.00 0.00 0.26 0.00 0.01 0.00 -0.06 5 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.12 0.00 0.67 6 6 -0.01 -0.09 -0.03 0.02 -0.14 -0.04 0.00 -0.01 0.00 7 1 0.09 0.33 -0.06 0.02 0.29 -0.09 0.00 0.00 0.03 8 1 0.05 0.05 0.26 0.01 -0.01 0.20 0.02 0.10 -0.06 9 6 0.01 -0.09 -0.03 0.02 0.14 0.04 0.00 0.01 0.00 10 1 -0.05 0.05 0.26 0.01 0.01 -0.20 0.02 -0.10 0.06 11 1 -0.09 0.33 -0.06 0.02 -0.29 0.09 0.00 0.00 -0.03 12 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.01 0.00 0.06 13 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.12 0.00 -0.67 14 6 -0.01 -0.09 0.03 -0.02 0.14 -0.04 0.00 -0.01 0.00 15 1 0.09 0.33 0.06 -0.02 -0.29 -0.09 0.00 0.00 -0.03 16 1 0.05 0.05 -0.26 -0.01 0.01 0.20 0.02 0.10 0.06 34 35 36 A A A Frequencies -- 3138.1727 3147.7956 3151.7706 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2990 6.1780 6.2128 IR Inten -- 33.3441 0.0000 10.7345 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 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 3 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 4 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 6 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 7 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 8 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 9 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 10 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 11 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 12 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 14 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 15 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 16 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 37 38 39 A A A Frequencies -- 3157.2682 3162.8985 3226.1211 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2456 6.8469 IR Inten -- 31.5543 5.2528 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 1 0.00 -0.02 0.37 -0.01 -0.02 0.36 0.00 -0.03 0.31 3 1 0.07 -0.29 -0.17 0.06 -0.28 -0.17 -0.08 0.33 0.19 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.02 0.00 -0.10 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 0.00 -0.02 -0.37 -0.01 0.02 0.36 0.00 -0.03 -0.31 8 1 -0.07 -0.29 0.17 0.06 0.28 -0.17 0.08 0.33 -0.19 9 6 -0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 0.03 -0.04 10 1 0.07 -0.29 0.17 -0.06 0.28 -0.17 0.08 -0.33 0.19 11 1 0.00 -0.02 -0.37 0.01 0.02 0.36 0.00 0.03 0.31 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 0.00 14 6 0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 0.03 0.04 15 1 0.00 -0.02 0.37 0.01 -0.02 0.36 0.00 0.03 -0.31 16 1 -0.07 -0.29 -0.17 -0.06 -0.28 -0.17 -0.08 -0.33 -0.19 40 41 42 A A A Frequencies -- 3227.2157 3237.4356 3241.2103 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8457 6.8843 6.8972 IR Inten -- 1.2065 14.5819 48.4614 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 1 0.00 -0.03 0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 3 1 -0.07 0.33 0.18 0.07 -0.31 -0.17 0.07 -0.30 -0.17 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 -0.02 0.00 0.11 0.00 0.00 0.00 0.02 0.00 -0.10 6 6 0.01 0.03 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 0.00 0.03 0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 8 1 -0.07 -0.33 0.18 -0.07 -0.31 0.17 0.07 0.30 -0.17 9 6 0.01 -0.03 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 10 1 -0.07 0.33 -0.18 0.07 -0.31 0.17 -0.07 0.30 -0.17 11 1 0.00 -0.03 -0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 -0.02 0.00 -0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 14 6 0.01 0.03 0.04 0.01 0.02 0.04 0.01 0.02 0.04 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.27292 505.93857 791.43989 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00002 Z 0.00000 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17119 0.10944 Rotational constants (GHZ): 4.44219 3.56712 2.28033 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.2 (Joules/Mol) 88.32270 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.03 376.53 488.18 553.77 577.80 (Kelvin) 581.21 628.93 1075.44 1107.03 1126.81 1196.61 1244.40 1382.19 1412.73 1423.52 1457.55 1467.79 1492.61 1497.41 1553.93 1555.74 1848.60 1851.25 1861.71 1877.97 2082.94 2100.81 2219.30 2239.77 2266.38 2358.55 4510.51 4515.12 4528.97 4534.69 4542.60 4550.70 4641.66 4643.24 4657.94 4663.37 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111341 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431752 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 77.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.557 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.611759D-51 -51.213419 -117.923256 Total V=0 0.336891D+14 13.527489 31.148195 Vib (Bot) 0.144967D-63 -63.838730 -146.994108 Vib (Bot) 1 0.150179D+01 0.176610 0.406659 Vib (Bot) 2 0.741570D+00 -0.129848 -0.298986 Vib (Bot) 3 0.547494D+00 -0.261621 -0.602404 Vib (Bot) 4 0.468152D+00 -0.329614 -0.758963 Vib (Bot) 5 0.443307D+00 -0.353295 -0.813492 Vib (Bot) 6 0.439936D+00 -0.356611 -0.821127 Vib (Bot) 7 0.396370D+00 -0.401899 -0.925408 Vib (V=0) 0.798323D+01 0.902179 2.077343 Vib (V=0) 1 0.208284D+01 0.318656 0.733732 Vib (V=0) 2 0.139439D+01 0.144383 0.332454 Vib (V=0) 3 0.124145D+01 0.093930 0.216281 Vib (V=0) 4 0.118496D+01 0.073703 0.169706 Vib (V=0) 5 0.116822D+01 0.067526 0.155483 Vib (V=0) 6 0.116599D+01 0.066695 0.153571 Vib (V=0) 7 0.113805D+01 0.056162 0.129317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144382D+06 5.159513 11.880218 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004155 0.000001121 -0.000002149 2 1 0.000001441 -0.000000554 0.000005566 3 1 -0.000000171 -0.000005986 -0.000002892 4 6 0.000007287 0.000000063 0.000007352 5 1 -0.000001533 -0.000000017 -0.000008404 6 6 0.000004231 -0.000001086 -0.000002135 7 1 0.000001443 0.000000542 0.000005538 8 1 -0.000000166 0.000005918 -0.000002876 9 6 -0.000004231 -0.000001086 -0.000002135 10 1 0.000000165 0.000005918 -0.000002876 11 1 -0.000001443 0.000000542 0.000005538 12 6 -0.000007287 0.000000063 0.000007352 13 1 0.000001533 -0.000000017 -0.000008404 14 6 -0.000004155 0.000001121 -0.000002148 15 1 -0.000001441 -0.000000554 0.000005566 16 1 0.000000171 -0.000005986 -0.000002892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008404 RMS 0.000003984 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008542 RMS 0.000002938 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03655 0.00233 0.00719 0.00820 0.01311 Eigenvalues --- 0.01481 0.02386 0.02474 0.02989 0.03104 Eigenvalues --- 0.03792 0.03889 0.04163 0.04843 0.05283 Eigenvalues --- 0.05328 0.05484 0.05492 0.05598 0.05862 Eigenvalues --- 0.06505 0.06971 0.07567 0.10574 0.10823 Eigenvalues --- 0.12097 0.13133 0.17792 0.34705 0.34948 Eigenvalues --- 0.35540 0.35676 0.35874 0.36079 0.36100 Eigenvalues --- 0.36142 0.36165 0.36386 0.37920 0.43334 Eigenvalues --- 0.43573 0.51523 Eigenvectors required to have negative eigenvalues: R4 R9 D1 D41 D35 1 -0.57599 0.57599 -0.11797 0.11797 0.11797 D19 D36 D16 D2 D38 1 -0.11797 0.11570 -0.11570 -0.11570 0.11570 Angle between quadratic step and forces= 66.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005063 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 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R2 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R3 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R4 4.16994 0.00001 0.00000 0.00028 0.00028 4.17022 R5 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R6 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R7 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 4.16994 0.00001 0.00000 0.00028 0.00028 4.17022 R10 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R13 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R14 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A2 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A3 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A4 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A5 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A6 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A7 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A8 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A11 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A12 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A13 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A14 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A16 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A17 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A19 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A20 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A21 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A22 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A23 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 D1 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D2 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59399 D3 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D4 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D5 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D6 1.12033 0.00000 0.00000 0.00004 0.00004 1.12038 D7 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D15 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D16 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59399 D17 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D18 -1.12033 0.00000 0.00000 -0.00004 -0.00004 -1.12038 D19 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D20 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D21 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D22 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D23 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D30 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D31 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D32 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D33 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D34 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D35 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D36 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59399 D37 -1.12033 0.00000 0.00000 -0.00004 -0.00004 -1.12038 D38 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59399 D39 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D40 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D41 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D42 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000142 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-2.599360D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3932 -DE/DX = 0.0 ! ! R4 R(1,14) 2.2066 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0911 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3932 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,8) 1.087 -DE/DX = 0.0 ! ! R9 R(6,9) 2.2066 -DE/DX = 0.0 ! ! R10 R(9,10) 1.087 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3932 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0911 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3932 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0869 -DE/DX = 0.0 ! ! R16 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.426 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.9392 -DE/DX = 0.0 ! ! A3 A(2,1,14) 90.5082 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.7244 -DE/DX = 0.0 ! ! A5 A(3,1,14) 101.9538 -DE/DX = 0.0 ! ! A6 A(4,1,14) 103.4955 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.1459 -DE/DX = 0.0 ! ! A8 A(1,4,6) 122.2701 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.1459 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.9392 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.7244 -DE/DX = 0.0 ! ! A12 A(4,6,9) 103.4955 -DE/DX = 0.0 ! ! A13 A(7,6,8) 114.426 -DE/DX = 0.0 ! ! A14 A(7,6,9) 90.5081 -DE/DX = 0.0 ! ! A15 A(8,6,9) 101.9537 -DE/DX = 0.0 ! ! A16 A(6,9,10) 101.9537 -DE/DX = 0.0 ! ! A17 A(6,9,11) 90.5081 -DE/DX = 0.0 ! ! A18 A(6,9,12) 103.4955 -DE/DX = 0.0 ! ! A19 A(10,9,11) 114.426 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.7244 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.9392 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.1459 -DE/DX = 0.0 ! ! A23 A(9,12,14) 122.2701 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,14,12) 103.4955 -DE/DX = 0.0 ! ! A26 A(1,14,15) 90.5082 -DE/DX = 0.0 ! ! A27 A(1,14,16) 101.9537 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.9392 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.7244 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.426 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 167.5011 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -34.0382 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.2061 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 176.6669 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -94.2704 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 64.1904 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 119.9847 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 0.0 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -115.124 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -124.8913 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 115.124 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 0.0 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 0.0 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -119.9847 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 124.8913 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 34.0381 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -176.6668 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -64.1904 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -167.5011 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -18.2061 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 94.2704 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -124.8913 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 119.9847 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 0.0 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 115.124 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 0.0 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -119.9847 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 0.0 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -115.124 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 124.8913 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -94.2704 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 64.1904 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 18.2061 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 176.6668 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 167.5011 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -34.0381 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -64.1904 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 34.0382 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -176.6669 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 94.2704 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -167.5011 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 16 12:34:19 2015.