Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5744. 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 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\jx1011\Desktop\chair_ts_BBB.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 0.97623 1.20683 -0.25665 H 1.2995 2.12654 0.19874 H 0.82184 1.27887 -1.31729 C 1.41246 0.00087 0.27763 H 1.80445 0.00108 1.27952 C 0.97787 -1.20561 -0.25686 H 1.30226 -2.12499 0.19842 H 0.8235 -1.27763 -1.31751 C -0.97781 1.20554 0.25667 H -1.30225 2.12485 -0.19871 H -0.82384 1.27753 1.31738 C -1.41249 -0.00092 -0.27769 H -1.8041 -0.00126 -1.27973 C -0.97627 -1.20673 0.25689 H -1.2994 -2.1266 -0.19831 H -0.82198 -1.27833 1.31759 Add virtual bond connecting atoms C9 and C1 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0203 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0205 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8116 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0036 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 100.5789 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8848 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 96.4251 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 101.855 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1891 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.507 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1909 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 119.0074 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.8831 calculate D2E/DX2 analytically ! ! A12 A(4,6,14) 101.8412 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8164 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 100.574 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 96.4325 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 100.577 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 96.443 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 101.8554 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8189 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0017 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8706 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1915 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.4977 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1906 calculate D2E/DX2 analytically ! ! A25 A(6,14,12) 101.8501 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 100.565 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 96.4418 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 119.0081 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 118.8737 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8197 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 18.0767 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 177.7766 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 164.4911 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -35.809 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -91.2446 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) 68.4553 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 59.2352 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -56.5199 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -177.8655 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -56.508 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -172.2631 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 66.3913 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -177.8628 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) 66.3821 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -54.9635 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -177.7682 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 35.8033 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,14) -68.4605 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -18.0687 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -164.4971 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,14) 91.239 calculate D2E/DX2 analytically ! ! D22 D(4,6,14,12) 54.9842 calculate D2E/DX2 analytically ! ! D23 D(4,6,14,15) 177.8841 calculate D2E/DX2 analytically ! ! D24 D(4,6,14,16) -66.3629 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,12) 177.8834 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -59.2167 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.5364 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,12) -66.3675 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.5324 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 172.2854 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,13) -91.2192 calculate D2E/DX2 analytically ! ! D32 D(1,9,12,14) 68.4581 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 18.0993 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 177.7765 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 164.4999 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -35.8229 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,6) -68.4678 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -177.7709 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 35.8095 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,6) 91.2096 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -18.0934 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -164.5131 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 0.976226 1.206828 -0.256653 2 1 0 1.299498 2.126544 0.198744 3 1 0 0.821840 1.278872 -1.317294 4 6 0 1.412464 0.000874 0.277625 5 1 0 1.804451 0.001076 1.279523 6 6 0 0.977871 -1.205607 -0.256861 7 1 0 1.302256 -2.124990 0.198420 8 1 0 0.823504 -1.277629 -1.317506 9 6 0 -0.977807 1.205543 0.256670 10 1 0 -1.302247 2.124850 -0.198710 11 1 0 -0.823843 1.277534 1.317381 12 6 0 -1.412485 -0.000915 -0.277686 13 1 0 -1.804096 -0.001262 -1.279730 14 6 0 -0.976266 -1.206733 0.256887 15 1 0 -1.299397 -2.126596 -0.198306 16 1 0 -0.821984 -1.278332 1.317585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 H 1.074237 1.801410 0.000000 4 C 1.389274 2.130130 2.127412 0.000000 5 H 2.121233 2.437349 3.056426 1.075849 0.000000 6 C 2.412436 3.378498 2.705827 1.389296 2.121272 7 H 3.378520 4.251535 3.756922 2.130192 2.437445 8 H 2.705782 3.756857 2.556501 2.127413 3.056452 9 C 2.020333 2.457177 2.391959 2.676764 3.199676 10 H 2.457145 2.631929 2.545320 3.479630 4.043162 11 H 2.392243 2.545730 3.106410 2.777053 2.922106 12 C 2.676757 3.479644 2.776841 2.879012 3.574014 13 H 3.199431 4.042987 2.921591 3.573740 4.423956 14 C 3.146621 4.036486 3.448110 2.676710 3.199526 15 H 4.036530 5.000110 4.165212 3.479487 4.042875 16 H 3.447870 4.164813 4.022939 2.776805 2.921728 6 7 8 9 10 6 C 0.000000 7 H 1.075998 0.000000 8 H 1.074236 1.801460 0.000000 9 C 3.146750 4.036649 3.448028 0.000000 10 H 4.036616 5.000229 4.165019 1.075992 0.000000 11 H 3.448246 4.165278 4.023088 1.074241 1.801484 12 C 2.676849 3.479683 2.776845 1.389253 2.130087 13 H 3.199382 4.042842 2.921441 2.121240 2.437378 14 C 2.020542 2.457291 2.392260 2.412277 3.378355 15 H 2.457152 2.631728 2.545596 3.378398 4.251448 16 H 2.392415 2.545930 3.106660 2.705449 3.756521 11 12 13 14 15 11 H 0.000000 12 C 2.127245 0.000000 13 H 3.056338 1.075849 0.000000 14 C 2.705451 1.389264 2.121239 0.000000 15 H 3.756536 2.130167 2.437467 1.075994 0.000000 16 H 2.555867 2.127293 3.056387 1.074248 1.801500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976226 1.206828 0.256653 2 1 0 -1.299498 2.126544 -0.198744 3 1 0 -0.821840 1.278872 1.317294 4 6 0 -1.412464 0.000874 -0.277625 5 1 0 -1.804451 0.001076 -1.279523 6 6 0 -0.977871 -1.205607 0.256861 7 1 0 -1.302256 -2.124990 -0.198420 8 1 0 -0.823504 -1.277629 1.317506 9 6 0 0.977807 1.205543 -0.256670 10 1 0 1.302247 2.124850 0.198710 11 1 0 0.823843 1.277534 -1.317381 12 6 0 1.412485 -0.000915 0.277686 13 1 0 1.804096 -0.001262 1.279730 14 6 0 0.976266 -1.206733 -0.256887 15 1 0 1.299397 -2.126596 0.198306 16 1 0 0.821984 -1.278332 -1.317585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906593 4.0337591 2.4716592 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 231.7595878636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-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) = -234.554469735 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0088 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= 1.04D-01 1.51D-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= 1.32D-02 4.53D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.91D-05 1.66D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.59D-07 8.07D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D-10 1.66D-06. 24 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.64D-14 5.18D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 249 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 -- -10.18064 -10.18064 -10.18063 -10.18062 -10.16429 Alpha occ. eigenvalues -- -10.16427 -0.80947 -0.75412 -0.69867 -0.63358 Alpha occ. eigenvalues -- -0.55681 -0.54559 -0.47459 -0.45426 -0.43562 Alpha occ. eigenvalues -- -0.40537 -0.37427 -0.36276 -0.35923 -0.35145 Alpha occ. eigenvalues -- -0.33795 -0.25144 -0.19863 Alpha virt. eigenvalues -- 0.00315 0.05040 0.11105 0.11487 0.13349 Alpha virt. eigenvalues -- 0.14414 0.15287 0.15850 0.19327 0.19532 Alpha virt. eigenvalues -- 0.20365 0.20556 0.22948 0.31506 0.32010 Alpha virt. eigenvalues -- 0.36212 0.36528 0.50414 0.50719 0.51346 Alpha virt. eigenvalues -- 0.52543 0.57458 0.57525 0.60769 0.63213 Alpha virt. eigenvalues -- 0.63415 0.65706 0.67287 0.73334 0.75328 Alpha virt. eigenvalues -- 0.80034 0.81748 0.82565 0.85337 0.87111 Alpha virt. eigenvalues -- 0.87620 0.88490 0.91304 0.95032 0.95385 Alpha virt. eigenvalues -- 0.96031 0.97170 0.99105 1.07668 1.17183 Alpha virt. eigenvalues -- 1.18932 1.22739 1.23586 1.37999 1.39787 Alpha virt. eigenvalues -- 1.41912 1.54302 1.56236 1.56325 1.73333 Alpha virt. eigenvalues -- 1.74432 1.74774 1.79715 1.81792 1.90163 Alpha virt. eigenvalues -- 1.99382 2.02590 2.04831 2.07416 2.08756 Alpha virt. eigenvalues -- 2.10249 2.24497 2.27060 2.27316 2.27764 Alpha virt. eigenvalues -- 2.30196 2.30996 2.33059 2.50895 2.54260 Alpha virt. eigenvalues -- 2.60298 2.60515 2.77895 2.81348 2.86799 Alpha virt. eigenvalues -- 2.89754 4.17401 4.27040 4.28238 4.41850 Alpha virt. eigenvalues -- 4.42269 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088266 0.362200 0.377047 0.566664 -0.054910 -0.046240 2 H 0.362200 0.574636 -0.042449 -0.028270 -0.007558 0.005824 3 H 0.377047 -0.042449 0.571799 -0.033445 0.005997 -0.009270 4 C 0.566664 -0.028270 -0.033445 4.786321 0.379945 0.566696 5 H -0.054910 -0.007558 0.005997 0.379945 0.617808 -0.054906 6 C -0.046240 0.005824 -0.009270 0.566696 -0.054906 5.088274 7 H 0.005824 -0.000231 -0.000096 -0.028268 -0.007557 0.362196 8 H -0.009271 -0.000096 0.005317 -0.033446 0.005997 0.377045 9 C 0.137392 -0.008699 -0.020645 -0.038324 -0.001121 -0.023389 10 H -0.008708 -0.000772 -0.002029 0.001938 -0.000045 0.000595 11 H -0.020632 -0.002028 0.002260 -0.006980 0.001550 -0.000204 12 C -0.038334 0.001939 -0.006984 -0.052452 -0.000374 -0.038317 13 H -0.001122 -0.000045 0.001552 -0.000375 0.000027 -0.001124 14 C -0.023394 0.000595 -0.000204 -0.038320 -0.001122 0.137311 15 H 0.000595 -0.000002 -0.000044 0.001937 -0.000045 -0.008703 16 H -0.000205 -0.000044 0.000080 -0.006979 0.001551 -0.020623 7 8 9 10 11 12 1 C 0.005824 -0.009271 0.137392 -0.008708 -0.020632 -0.038334 2 H -0.000231 -0.000096 -0.008699 -0.000772 -0.002028 0.001939 3 H -0.000096 0.005317 -0.020645 -0.002029 0.002260 -0.006984 4 C -0.028268 -0.033446 -0.038324 0.001938 -0.006980 -0.052452 5 H -0.007557 0.005997 -0.001121 -0.000045 0.001550 -0.000374 6 C 0.362196 0.377045 -0.023389 0.000595 -0.000204 -0.038317 7 H 0.574622 -0.042449 0.000595 -0.000002 -0.000044 0.001937 8 H -0.042449 0.571782 -0.000204 -0.000044 0.000080 -0.006981 9 C 0.000595 -0.000204 5.088281 0.362203 0.377041 0.566655 10 H -0.000002 -0.000044 0.362203 0.574638 -0.042437 -0.028277 11 H -0.000044 0.000080 0.377041 -0.042437 0.571796 -0.033453 12 C 0.001937 -0.006981 0.566655 -0.028277 -0.033453 4.786359 13 H -0.000045 0.001552 -0.054916 -0.007558 0.005999 0.379949 14 C -0.008691 -0.020628 -0.046247 0.005826 -0.009278 0.566709 15 H -0.000773 -0.002027 0.005826 -0.000231 -0.000096 -0.028273 16 H -0.002025 0.002258 -0.009277 -0.000096 0.005323 -0.033454 13 14 15 16 1 C -0.001122 -0.023394 0.000595 -0.000205 2 H -0.000045 0.000595 -0.000002 -0.000044 3 H 0.001552 -0.000204 -0.000044 0.000080 4 C -0.000375 -0.038320 0.001937 -0.006979 5 H 0.000027 -0.001122 -0.000045 0.001551 6 C -0.001124 0.137311 -0.008703 -0.020623 7 H -0.000045 -0.008691 -0.000773 -0.002025 8 H 0.001552 -0.020628 -0.002027 0.002258 9 C -0.054916 -0.046247 0.005826 -0.009277 10 H -0.007558 0.005826 -0.000231 -0.000096 11 H 0.005999 -0.009278 -0.000096 0.005323 12 C 0.379949 0.566709 -0.028273 -0.033454 13 H 0.617831 -0.054911 -0.007556 0.005998 14 C -0.054911 5.088279 0.362199 0.377039 15 H -0.007556 0.362199 0.574629 -0.042441 16 H 0.005998 0.377039 -0.042441 0.571795 Mulliken charges: 1 1 C -0.335171 2 H 0.145001 3 H 0.151116 4 C -0.036642 5 H 0.114764 6 C -0.335167 7 H 0.145006 8 H 0.151116 9 C -0.335170 10 H 0.145000 11 H 0.151105 12 C -0.036649 13 H 0.114746 14 C -0.335161 15 H 0.145006 16 H 0.151099 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039054 4 C 0.078122 6 C -0.039044 9 C -0.039065 12 C 0.078097 14 C -0.039056 APT charges: 1 1 C -0.870177 2 H 0.496894 3 H 0.367222 4 C -0.409626 5 H 0.421687 6 C -0.870088 7 H 0.496905 8 H 0.367213 9 C -0.870204 10 H 0.496880 11 H 0.367199 12 C -0.409381 13 H 0.421588 14 C -0.870159 15 H 0.496873 16 H 0.367173 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006061 4 C 0.012061 6 C -0.005970 9 C -0.006124 12 C 0.012206 14 C -0.006112 Electronic spatial extent (au): = 567.5883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2004 YY= -35.4642 ZZ= -36.1375 XY= 0.0046 XZ= 1.7063 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2663 YY= 2.4698 ZZ= 1.7965 XY= 0.0046 XZ= 1.7063 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0032 YYY= -0.0021 ZZZ= 0.0001 XYY= -0.0006 XXY= 0.0004 XXZ= -0.0023 XZZ= 0.0008 YZZ= 0.0003 YYZ= 0.0014 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7098 YYYY= -312.4320 ZZZZ= -90.7535 XXXY= 0.0296 XXXZ= 10.3641 YYYX= 0.0089 YYYZ= -0.0063 ZZZX= 1.5173 ZZZY= -0.0013 XXYY= -110.9283 XXZZ= -72.9737 YYZZ= -69.1443 XXYZ= -0.0024 YYXZ= 3.5253 ZZXY= 0.0013 N-N= 2.317595878636D+02 E-N=-1.005914499829D+03 KE= 2.325127381222D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.981 0.001 120.967 11.612 -0.008 77.541 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 -0.005852500 0.002163764 0.004183923 2 1 0.003729926 0.008019626 0.002752610 3 1 -0.000688892 0.001028682 -0.009247801 4 6 0.009032564 -0.000029715 -0.004170813 5 1 0.002581147 -0.000001558 0.009830720 6 6 -0.005826721 -0.002125055 0.004216735 7 1 0.003742405 -0.008011940 0.002748626 8 1 -0.000698755 -0.001033298 -0.009244392 9 6 0.005832419 0.002182806 -0.004170287 10 1 -0.003735832 0.008023990 -0.002745182 11 1 0.000700932 0.001048414 0.009243682 12 6 -0.009012529 -0.000042263 0.004132360 13 1 -0.002588511 -0.000003258 -0.009830200 14 6 0.005812516 -0.002154801 -0.004192382 15 1 -0.003734063 -0.008022572 -0.002743648 16 1 0.000705891 -0.001042823 0.009236049 ------------------------------------------------------------------- Cartesian Forces: Max 0.009830720 RMS 0.005244145 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012689235 RMS 0.004218407 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 --- -0.03857 0.00490 0.00821 0.00997 0.01195 Eigenvalues --- 0.01536 0.02509 0.02618 0.03857 0.03977 Eigenvalues --- 0.04160 0.04305 0.05333 0.05412 0.05421 Eigenvalues --- 0.05606 0.05684 0.05846 0.06158 0.06830 Eigenvalues --- 0.06984 0.07276 0.08291 0.10893 0.11935 Eigenvalues --- 0.13777 0.14646 0.15278 0.37525 0.37939 Eigenvalues --- 0.38061 0.38168 0.38195 0.38307 0.38314 Eigenvalues --- 0.38600 0.38672 0.38733 0.38941 0.45589 Eigenvalues --- 0.49276 0.51985 Eigenvectors required to have negative eigenvalues: R9 R4 D38 D2 D34 1 -0.56468 0.56464 -0.11324 -0.11322 -0.11317 D16 D41 D33 D19 D1 1 -0.11313 -0.11032 -0.11029 -0.11029 -0.11027 RFO step: Lambda0=4.601037419D-09 Lambda=-4.49144712D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01620840 RMS(Int)= 0.00045666 Iteration 2 RMS(Cart)= 0.00033324 RMS(Int)= 0.00027506 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00914 0.00000 0.02414 0.02414 2.05748 R2 2.03001 0.00929 0.00000 0.02478 0.02478 2.05480 R3 2.62535 0.01266 0.00000 0.02838 0.02838 2.65372 R4 3.81788 0.00277 0.00000 -0.04475 -0.04475 3.77313 R5 2.03306 0.01010 0.00000 0.02609 0.02609 2.05915 R6 2.62539 0.01261 0.00000 0.02834 0.02834 2.65373 R7 2.03334 0.00914 0.00000 0.02414 0.02414 2.05748 R8 2.03001 0.00929 0.00000 0.02478 0.02478 2.05480 R9 3.81827 0.00277 0.00000 -0.04513 -0.04513 3.77314 R10 2.03333 0.00915 0.00000 0.02415 0.02415 2.05748 R11 2.03002 0.00929 0.00000 0.02478 0.02478 2.05480 R12 2.62531 0.01269 0.00000 0.02842 0.02842 2.65373 R13 2.03306 0.01011 0.00000 0.02609 0.02609 2.05915 R14 2.62533 0.01264 0.00000 0.02839 0.02839 2.65372 R15 2.03333 0.00914 0.00000 0.02415 0.02415 2.05748 R16 2.03004 0.00928 0.00000 0.02476 0.02476 2.05480 A1 1.98639 -0.00041 0.00000 -0.01472 -0.01526 1.97113 A2 2.07700 0.00005 0.00000 -0.00682 -0.00751 2.06950 A3 1.75543 0.00085 0.00000 0.02414 0.02412 1.77955 A4 2.07493 -0.00033 0.00000 -0.01079 -0.01132 2.06361 A5 1.68294 -0.00025 0.00000 0.01193 0.01206 1.69500 A6 1.77771 0.00059 0.00000 0.02110 0.02109 1.79880 A7 2.06279 -0.00024 0.00000 -0.00632 -0.00669 2.05610 A8 2.10324 0.00017 0.00000 -0.00445 -0.00510 2.09815 A9 2.06282 -0.00025 0.00000 -0.00634 -0.00672 2.05610 A10 2.07707 0.00005 0.00000 -0.00686 -0.00756 2.06951 A11 2.07490 -0.00033 0.00000 -0.01078 -0.01131 2.06359 A12 1.77746 0.00060 0.00000 0.02130 0.02129 1.79876 A13 1.98647 -0.00041 0.00000 -0.01479 -0.01533 1.97114 A14 1.75535 0.00085 0.00000 0.02423 0.02422 1.77956 A15 1.68306 -0.00026 0.00000 0.01185 0.01198 1.69504 A16 1.75540 0.00086 0.00000 0.02418 0.02416 1.77956 A17 1.68325 -0.00026 0.00000 0.01167 0.01180 1.69504 A18 1.77771 0.00057 0.00000 0.02109 0.02108 1.79879 A19 1.98651 -0.00042 0.00000 -0.01485 -0.01538 1.97113 A20 2.07697 0.00006 0.00000 -0.00679 -0.00748 2.06949 A21 2.07468 -0.00031 0.00000 -0.01057 -0.01110 2.06359 A22 2.06283 -0.00025 0.00000 -0.00636 -0.00673 2.05610 A23 2.10308 0.00018 0.00000 -0.00431 -0.00496 2.09813 A24 2.06281 -0.00025 0.00000 -0.00636 -0.00673 2.05609 A25 1.77762 0.00057 0.00000 0.02115 0.02114 1.79876 A26 1.75519 0.00087 0.00000 0.02436 0.02434 1.77953 A27 1.68323 -0.00027 0.00000 0.01168 0.01181 1.69504 A28 2.07708 0.00005 0.00000 -0.00686 -0.00756 2.06952 A29 2.07474 -0.00031 0.00000 -0.01062 -0.01114 2.06359 A30 1.98653 -0.00042 0.00000 -0.01485 -0.01539 1.97114 D1 0.31550 0.00129 0.00000 0.05604 0.05583 0.37133 D2 3.10279 0.00022 0.00000 0.00098 0.00084 3.10362 D3 2.87091 -0.00010 0.00000 -0.00801 -0.00783 2.86308 D4 -0.62499 -0.00117 0.00000 -0.06307 -0.06283 -0.68781 D5 -1.59252 -0.00015 0.00000 0.01555 0.01552 -1.57700 D6 1.19477 -0.00122 0.00000 -0.03951 -0.03947 1.15530 D7 1.03385 -0.00050 0.00000 -0.00615 -0.00636 1.02749 D8 -0.98646 -0.00018 0.00000 0.00103 0.00095 -0.98551 D9 -3.10434 0.00008 0.00000 0.00302 0.00305 -3.10129 D10 -0.98625 -0.00019 0.00000 0.00084 0.00077 -0.98549 D11 -3.00656 0.00013 0.00000 0.00802 0.00807 -2.99848 D12 1.15875 0.00039 0.00000 0.01001 0.01017 1.16892 D13 -3.10429 0.00008 0.00000 0.00298 0.00301 -3.10128 D14 1.15859 0.00040 0.00000 0.01016 0.01032 1.16890 D15 -0.95929 0.00066 0.00000 0.01215 0.01242 -0.94688 D16 -3.10264 -0.00023 0.00000 -0.00118 -0.00104 -3.10368 D17 0.62489 0.00117 0.00000 0.06312 0.06287 0.68776 D18 -1.19486 0.00123 0.00000 0.03953 0.03950 -1.15537 D19 -0.31536 -0.00130 0.00000 -0.05624 -0.05603 -0.37138 D20 -2.87102 0.00010 0.00000 0.00806 0.00788 -2.86313 D21 1.59242 0.00015 0.00000 -0.01553 -0.01549 1.57693 D22 0.95966 -0.00066 0.00000 -0.01235 -0.01262 0.94704 D23 3.10466 -0.00008 0.00000 -0.00319 -0.00322 3.10145 D24 -1.15825 -0.00040 0.00000 -0.01033 -0.01049 -1.16874 D25 3.10465 -0.00008 0.00000 -0.00318 -0.00321 3.10144 D26 -1.03353 0.00050 0.00000 0.00598 0.00620 -1.02733 D27 0.98675 0.00018 0.00000 -0.00116 -0.00108 0.98567 D28 -1.15833 -0.00039 0.00000 -0.01025 -0.01041 -1.16874 D29 0.98668 0.00019 0.00000 -0.00108 -0.00100 0.98567 D30 3.00695 -0.00013 0.00000 -0.00822 -0.00828 2.99867 D31 -1.59207 -0.00016 0.00000 0.01523 0.01520 -1.57688 D32 1.19482 -0.00122 0.00000 -0.03953 -0.03949 1.15533 D33 0.31589 0.00129 0.00000 0.05576 0.05556 0.37145 D34 3.10278 0.00022 0.00000 0.00101 0.00087 3.10365 D35 2.87107 -0.00009 0.00000 -0.00808 -0.00791 2.86316 D36 -0.62523 -0.00116 0.00000 -0.06284 -0.06259 -0.68782 D37 -1.19499 0.00124 0.00000 0.03962 0.03959 -1.15540 D38 -3.10269 -0.00022 0.00000 -0.00114 -0.00100 -3.10368 D39 0.62499 0.00116 0.00000 0.06297 0.06273 0.68772 D40 1.59191 0.00017 0.00000 -0.01513 -0.01510 1.57681 D41 -0.31579 -0.00129 0.00000 -0.05590 -0.05569 -0.37148 D42 -2.87130 0.00009 0.00000 0.00822 0.00804 -2.86325 Item Value Threshold Converged? Maximum Force 0.012689 0.000450 NO RMS Force 0.004218 0.000300 NO Maximum Displacement 0.036689 0.001800 NO RMS Displacement 0.016068 0.001200 NO Predicted change in Energy=-2.372914D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965709 1.218095 -0.250047 2 1 0 1.314661 2.145958 0.200205 3 1 0 0.826517 1.295153 -1.325696 4 6 0 1.430014 0.000916 0.274287 5 1 0 1.818121 0.001146 1.292482 6 6 0 0.967272 -1.216838 -0.250104 7 1 0 1.317451 -2.144278 0.200064 8 1 0 0.828139 -1.293984 -1.325754 9 6 0 -0.967303 1.216840 0.250046 10 1 0 -1.317466 2.144246 -0.200207 11 1 0 -0.828258 1.294061 1.325704 12 6 0 -1.430021 -0.000944 -0.274291 13 1 0 -1.818021 -0.001243 -1.292528 14 6 0 -0.965706 -1.218075 0.250139 15 1 0 -1.314657 -2.145991 -0.200004 16 1 0 -0.826469 -1.295006 1.325792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088772 0.000000 3 H 1.087351 1.813981 0.000000 4 C 1.404290 2.149419 2.144575 0.000000 5 H 2.141721 2.459017 3.084248 1.089656 0.000000 6 C 2.434933 3.410551 2.736203 1.404293 2.141729 7 H 3.410554 4.290238 3.794555 2.149427 2.459043 8 H 2.736167 3.794530 2.589137 2.144563 3.084248 9 C 1.996655 2.464367 2.388909 2.688157 3.212970 10 H 2.464372 2.662410 2.565999 3.516768 4.080797 11 H 2.388949 2.566043 3.125412 2.806687 2.945515 12 C 2.688153 3.516762 2.806650 2.912171 3.606274 13 H 3.212897 4.080738 2.945390 3.606195 4.461369 14 C 3.148884 4.064393 3.465780 2.688121 3.212892 15 H 4.064437 5.049189 4.206338 3.516728 4.080688 16 H 3.465667 4.206141 4.058531 2.806562 2.945331 6 7 8 9 10 6 C 0.000000 7 H 1.088771 0.000000 8 H 1.087351 1.813987 0.000000 9 C 3.148891 4.064445 3.465688 0.000000 10 H 4.064407 5.049203 4.206174 1.088772 0.000000 11 H 3.465791 4.206341 4.058553 1.087353 1.813985 12 C 2.688121 3.516746 2.806566 1.404291 2.149418 13 H 3.212814 4.080640 2.945241 2.141724 2.459033 14 C 1.996659 2.464380 2.388949 2.434915 3.410535 15 H 2.464353 2.662340 2.566087 3.410547 4.290238 16 H 2.388946 2.566110 3.125448 2.736135 3.794497 11 12 13 14 15 11 H 0.000000 12 C 2.144560 0.000000 13 H 3.084247 1.089657 0.000000 14 C 2.736157 1.404288 2.141715 0.000000 15 H 3.794512 2.149431 2.459051 1.088772 0.000000 16 H 2.589067 2.144560 3.084250 1.087352 1.813989 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965062 1.217530 0.255262 2 1 0 -1.316985 2.145186 -0.193101 3 1 0 -0.820106 1.294676 1.330143 4 6 0 -1.431479 0.000075 -0.266552 5 1 0 -1.825082 0.000071 -1.282636 6 6 0 -0.965197 -1.217403 0.255335 7 1 0 -1.317260 -2.145052 -0.192932 8 1 0 -0.820210 -1.294461 1.330218 9 6 0 0.965221 1.217404 -0.255267 10 1 0 1.317267 2.145019 0.193084 11 1 0 0.820321 1.294537 -1.330158 12 6 0 1.431478 -0.000104 0.266566 13 1 0 1.824974 -0.000170 1.282693 14 6 0 0.965050 -1.217511 -0.255344 15 1 0 1.316972 -2.145219 0.192910 16 1 0 0.820049 -1.294531 -1.330228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5176734 4.0191633 2.4440427 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2076877577 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\chair_ts_BBB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000002 -0.002832 -0.000291 Ang= 0.33 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) = -234.556905115 A.U. after 11 cycles NFock= 11 Conv=0.70D-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 -0.001310590 0.000204029 0.000736511 2 1 0.000280944 0.000417997 0.000030296 3 1 0.000137405 0.000157106 -0.000508184 4 6 0.001429136 -0.000001299 -0.000808083 5 1 -0.000122609 -0.000000649 0.000603834 6 6 -0.001306507 -0.000199492 0.000739208 7 1 0.000280705 -0.000417930 0.000030899 8 1 0.000136179 -0.000159026 -0.000507748 9 6 0.001306395 0.000203831 -0.000735304 10 1 -0.000279805 0.000418528 -0.000030595 11 1 -0.000136206 0.000158454 0.000507059 12 6 -0.001425080 -0.000000750 0.000805168 13 1 0.000119131 0.000000327 -0.000602109 14 6 0.001309487 -0.000204224 -0.000737681 15 1 -0.000280831 -0.000417789 -0.000030854 16 1 -0.000137753 -0.000159114 0.000507584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001429136 RMS 0.000604485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000854867 RMS 0.000268672 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 --- -0.03856 0.00490 0.00871 0.01045 0.01194 Eigenvalues --- 0.01538 0.02509 0.02618 0.03855 0.03976 Eigenvalues --- 0.04157 0.04308 0.05332 0.05410 0.05425 Eigenvalues --- 0.05603 0.05682 0.05844 0.06161 0.06826 Eigenvalues --- 0.06981 0.07274 0.08312 0.10885 0.11915 Eigenvalues --- 0.13763 0.14646 0.15268 0.37522 0.37939 Eigenvalues --- 0.37979 0.38168 0.38195 0.38298 0.38314 Eigenvalues --- 0.38518 0.38600 0.38672 0.38940 0.45585 Eigenvalues --- 0.49275 0.51555 Eigenvectors required to have negative eigenvalues: R9 R4 D38 D2 D34 1 0.56628 -0.56628 0.11124 0.11122 0.11118 D16 D33 D41 D1 D19 1 0.11114 0.10803 0.10801 0.10800 0.10798 RFO step: Lambda0=1.873647071D-12 Lambda=-1.32383195D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00572844 RMS(Int)= 0.00006866 Iteration 2 RMS(Cart)= 0.00004957 RMS(Int)= 0.00004935 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R2 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R3 2.65372 0.00085 0.00000 0.00502 0.00502 2.65875 R4 3.77313 -0.00027 0.00000 -0.04543 -0.04543 3.72770 R5 2.05915 0.00052 0.00000 0.00178 0.00178 2.06093 R6 2.65373 0.00085 0.00000 0.00502 0.00502 2.65875 R7 2.05748 0.00046 0.00000 0.00204 0.00204 2.05951 R8 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R9 3.77314 -0.00027 0.00000 -0.04544 -0.04544 3.72770 R10 2.05748 0.00046 0.00000 0.00204 0.00204 2.05952 R11 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R12 2.65373 0.00085 0.00000 0.00502 0.00502 2.65875 R13 2.05915 0.00052 0.00000 0.00178 0.00178 2.06093 R14 2.65372 0.00085 0.00000 0.00503 0.00503 2.65875 R15 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R16 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 A1 1.97113 -0.00009 0.00000 -0.00639 -0.00649 1.96464 A2 2.06950 0.00002 0.00000 -0.00454 -0.00462 2.06488 A3 1.77955 0.00009 0.00000 0.00645 0.00645 1.78600 A4 2.06361 -0.00007 0.00000 -0.00402 -0.00415 2.05947 A5 1.69500 0.00005 0.00000 0.00915 0.00916 1.70416 A6 1.79880 0.00008 0.00000 0.00852 0.00854 1.80734 A7 2.05610 -0.00006 0.00000 -0.00241 -0.00248 2.05361 A8 2.09815 0.00004 0.00000 -0.00384 -0.00397 2.09417 A9 2.05610 -0.00006 0.00000 -0.00242 -0.00249 2.05361 A10 2.06951 0.00002 0.00000 -0.00454 -0.00462 2.06488 A11 2.06359 -0.00007 0.00000 -0.00400 -0.00413 2.05947 A12 1.79876 0.00009 0.00000 0.00856 0.00858 1.80733 A13 1.97114 -0.00009 0.00000 -0.00640 -0.00650 1.96464 A14 1.77956 0.00009 0.00000 0.00643 0.00644 1.78600 A15 1.69504 0.00005 0.00000 0.00910 0.00911 1.70416 A16 1.77956 0.00009 0.00000 0.00644 0.00644 1.78600 A17 1.69504 0.00005 0.00000 0.00910 0.00911 1.70415 A18 1.79879 0.00008 0.00000 0.00853 0.00855 1.80734 A19 1.97113 -0.00009 0.00000 -0.00640 -0.00649 1.96464 A20 2.06949 0.00002 0.00000 -0.00453 -0.00461 2.06488 A21 2.06359 -0.00007 0.00000 -0.00399 -0.00412 2.05947 A22 2.05610 -0.00006 0.00000 -0.00242 -0.00249 2.05361 A23 2.09813 0.00004 0.00000 -0.00382 -0.00396 2.09417 A24 2.05609 -0.00006 0.00000 -0.00241 -0.00248 2.05361 A25 1.79876 0.00008 0.00000 0.00855 0.00857 1.80733 A26 1.77953 0.00009 0.00000 0.00647 0.00647 1.78600 A27 1.69504 0.00005 0.00000 0.00911 0.00912 1.70416 A28 2.06952 0.00002 0.00000 -0.00455 -0.00464 2.06488 A29 2.06359 -0.00007 0.00000 -0.00400 -0.00413 2.05946 A30 1.97114 -0.00009 0.00000 -0.00640 -0.00650 1.96464 D1 0.37133 0.00025 0.00000 0.02024 0.02021 0.39153 D2 3.10362 -0.00001 0.00000 -0.00352 -0.00354 3.10009 D3 2.86308 -0.00002 0.00000 -0.00607 -0.00604 2.85704 D4 -0.68781 -0.00028 0.00000 -0.02983 -0.02978 -0.71759 D5 -1.57700 0.00007 0.00000 0.00865 0.00864 -1.56836 D6 1.15530 -0.00019 0.00000 -0.01511 -0.01510 1.14020 D7 1.02749 -0.00006 0.00000 0.00106 0.00104 1.02853 D8 -0.98551 0.00000 0.00000 0.00356 0.00357 -0.98194 D9 -3.10129 0.00003 0.00000 0.00222 0.00222 -3.09907 D10 -0.98549 -0.00001 0.00000 0.00354 0.00355 -0.98194 D11 -2.99848 0.00005 0.00000 0.00605 0.00608 -2.99241 D12 1.16892 0.00008 0.00000 0.00470 0.00472 1.17364 D13 -3.10128 0.00003 0.00000 0.00221 0.00221 -3.09907 D14 1.16890 0.00008 0.00000 0.00472 0.00474 1.17364 D15 -0.94688 0.00012 0.00000 0.00337 0.00339 -0.94349 D16 -3.10368 0.00001 0.00000 0.00356 0.00358 -3.10010 D17 0.68776 0.00027 0.00000 0.02986 0.02981 0.71757 D18 -1.15537 0.00019 0.00000 0.01516 0.01515 -1.14021 D19 -0.37138 -0.00025 0.00000 -0.02020 -0.02016 -0.39154 D20 -2.86313 0.00002 0.00000 0.00610 0.00607 -2.85706 D21 1.57693 -0.00007 0.00000 -0.00859 -0.00859 1.56834 D22 0.94704 -0.00012 0.00000 -0.00350 -0.00351 0.94352 D23 3.10145 -0.00003 0.00000 -0.00234 -0.00234 3.09910 D24 -1.16874 -0.00008 0.00000 -0.00485 -0.00487 -1.17361 D25 3.10144 -0.00003 0.00000 -0.00234 -0.00234 3.09910 D26 -1.02733 0.00006 0.00000 -0.00118 -0.00117 -1.02850 D27 0.98567 0.00000 0.00000 -0.00369 -0.00369 0.98197 D28 -1.16874 -0.00009 0.00000 -0.00485 -0.00487 -1.17361 D29 0.98567 0.00000 0.00000 -0.00370 -0.00370 0.98197 D30 2.99867 -0.00005 0.00000 -0.00620 -0.00623 2.99244 D31 -1.57688 0.00007 0.00000 0.00855 0.00854 -1.56833 D32 1.15533 -0.00019 0.00000 -0.01514 -0.01512 1.14021 D33 0.37145 0.00024 0.00000 0.02014 0.02010 0.39155 D34 3.10365 -0.00001 0.00000 -0.00354 -0.00356 3.10009 D35 2.86316 -0.00002 0.00000 -0.00612 -0.00609 2.85706 D36 -0.68782 -0.00027 0.00000 -0.02981 -0.02976 -0.71758 D37 -1.15540 0.00019 0.00000 0.01519 0.01518 -1.14022 D38 -3.10368 0.00001 0.00000 0.00356 0.00358 -3.10010 D39 0.68772 0.00028 0.00000 0.02989 0.02984 0.71757 D40 1.57681 -0.00007 0.00000 -0.00849 -0.00849 1.56832 D41 -0.37148 -0.00025 0.00000 -0.02013 -0.02009 -0.39156 D42 -2.86325 0.00002 0.00000 0.00621 0.00618 -2.85708 Item Value Threshold Converged? Maximum Force 0.000855 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.022140 0.001800 NO RMS Displacement 0.005721 0.001200 NO Predicted change in Energy=-6.701673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953996 1.218999 -0.247339 2 1 0 1.310026 2.146226 0.201285 3 1 0 0.824264 1.299312 -1.325124 4 6 0 1.429833 0.000935 0.271700 5 1 0 1.814405 0.001185 1.292240 6 6 0 0.955577 -1.217747 -0.247335 7 1 0 1.312816 -2.144512 0.201283 8 1 0 0.825930 -1.298224 -1.325118 9 6 0 -0.955587 1.217754 0.247333 10 1 0 -1.312824 2.144511 -0.201301 11 1 0 -0.825955 1.298246 1.325117 12 6 0 -1.429836 -0.000936 -0.271691 13 1 0 -1.814390 -0.001200 -1.292239 14 6 0 -0.953995 -1.218990 0.247365 15 1 0 -1.310028 -2.146227 -0.201236 16 1 0 -0.824247 -1.299278 1.325149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089849 0.000000 3 H 1.088532 1.811948 0.000000 4 C 1.406948 2.149787 2.145307 0.000000 5 H 2.143287 2.458817 3.084819 1.090596 0.000000 6 C 2.436747 3.412215 2.741251 1.406948 2.143286 7 H 3.412216 4.290738 3.798489 2.149789 2.458820 8 H 2.741244 3.798485 2.597536 2.145306 3.084819 9 C 1.972615 2.448915 2.376371 2.677961 3.200739 10 H 2.448911 2.653568 2.558219 3.512950 4.074810 11 H 2.376368 2.558219 3.122019 2.807363 2.941930 12 C 2.677964 3.512956 2.807371 2.910840 3.601526 13 H 3.200729 4.074804 2.941922 3.601513 4.455076 14 C 3.135117 4.056180 3.460747 2.677956 3.200724 15 H 4.056190 5.044984 4.205956 3.512949 4.074792 16 H 3.460721 4.205911 4.061306 2.807345 2.941900 6 7 8 9 10 6 C 0.000000 7 H 1.089848 0.000000 8 H 1.088532 1.811949 0.000000 9 C 3.135110 4.056181 3.460715 0.000000 10 H 4.056174 5.044976 4.205908 1.089849 0.000000 11 H 3.460735 4.205939 4.061296 1.088532 1.811949 12 C 2.677951 3.512942 2.807337 1.406948 2.149788 13 H 3.200708 4.074778 2.941877 2.143286 2.458819 14 C 1.972611 2.448907 2.376365 2.436745 3.412214 15 H 2.448911 2.653551 2.558229 3.412215 4.290740 16 H 2.376369 2.558229 3.122019 2.741238 3.798479 11 12 13 14 15 11 H 0.000000 12 C 2.145307 0.000000 13 H 3.084820 1.090596 0.000000 14 C 2.741245 1.406948 2.143286 0.000000 15 H 3.798483 2.149789 2.458824 1.089848 0.000000 16 H 2.597524 2.145304 3.084820 1.088531 1.811949 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953032 1.218310 0.254348 2 1 0 -1.313020 2.145276 -0.191649 3 1 0 -0.815437 1.298725 1.331150 4 6 0 -1.431794 -0.000101 -0.261174 5 1 0 -1.823859 -0.000136 -1.278860 6 6 0 -0.952856 -1.218437 0.254363 7 1 0 -1.312715 -2.145462 -0.191614 8 1 0 -0.815230 -1.298811 1.331164 9 6 0 0.952863 1.218438 -0.254350 10 1 0 1.312721 2.145456 0.191643 11 1 0 0.815252 1.298827 -1.331152 12 6 0 1.431794 0.000095 0.261177 13 1 0 1.823841 0.000116 1.278870 14 6 0 0.953028 -1.218307 -0.254363 15 1 0 1.313018 -2.145283 0.191610 16 1 0 0.815417 -1.298697 -1.331165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155682 4.0607823 2.4562909 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5406858361 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\chair_ts_BBB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 -0.001253 -0.000066 Ang= 0.14 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) = -234.556981075 A.U. after 11 cycles NFock= 11 Conv=0.13D-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 -0.000194476 0.000156936 0.000019926 2 1 -0.000004469 -0.000019721 -0.000028283 3 1 0.000030783 0.000028678 0.000018789 4 6 0.000190400 0.000000239 0.000054610 5 1 -0.000060137 -0.000000027 -0.000033113 6 6 -0.000194384 -0.000157538 0.000019931 7 1 -0.000004167 0.000019809 -0.000028331 8 1 0.000031434 -0.000028940 0.000018705 9 6 0.000194021 0.000157291 -0.000020034 10 1 0.000004468 -0.000019847 0.000028364 11 1 -0.000031328 0.000028718 -0.000018864 12 6 -0.000189680 0.000000829 -0.000054709 13 1 0.000059514 -0.000000040 0.000033554 14 6 0.000194769 -0.000157115 -0.000020109 15 1 0.000004619 0.000019755 0.000028086 16 1 -0.000031368 -0.000029026 -0.000018522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194769 RMS 0.000085722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169844 RMS 0.000043165 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 --- -0.03855 0.00490 0.00777 0.01001 0.01194 Eigenvalues --- 0.01537 0.02508 0.02617 0.03853 0.03974 Eigenvalues --- 0.04155 0.04305 0.05331 0.05407 0.05425 Eigenvalues --- 0.05600 0.05679 0.05843 0.06162 0.06822 Eigenvalues --- 0.06978 0.07272 0.08313 0.10875 0.11893 Eigenvalues --- 0.13749 0.14637 0.15256 0.37518 0.37938 Eigenvalues --- 0.37980 0.38167 0.38195 0.38298 0.38314 Eigenvalues --- 0.38522 0.38600 0.38672 0.38939 0.45582 Eigenvalues --- 0.49274 0.51426 Eigenvectors required to have negative eigenvalues: R9 R4 D38 D2 D34 1 -0.56665 0.56663 -0.11054 -0.11053 -0.11049 D16 D33 D41 D1 D19 1 -0.11044 -0.10718 -0.10717 -0.10715 -0.10714 RFO step: Lambda0=4.269119780D-13 Lambda=-4.00499703D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133338 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R2 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R3 2.65875 0.00017 0.00000 0.00104 0.00104 2.65978 R4 3.72770 -0.00010 0.00000 -0.00958 -0.00958 3.71812 R5 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R6 2.65875 0.00017 0.00000 0.00104 0.00104 2.65978 R7 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R8 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R9 3.72770 -0.00010 0.00000 -0.00957 -0.00957 3.71812 R10 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R11 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R12 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R13 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R14 2.65875 0.00017 0.00000 0.00104 0.00104 2.65978 R15 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R16 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 A1 1.96464 -0.00002 0.00000 -0.00123 -0.00124 1.96340 A2 2.06488 0.00002 0.00000 -0.00096 -0.00096 2.06392 A3 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A4 2.05947 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A5 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A6 1.80734 0.00000 0.00000 0.00142 0.00142 1.80876 A7 2.05361 -0.00002 0.00000 -0.00048 -0.00049 2.05313 A8 2.09417 0.00003 0.00000 -0.00060 -0.00061 2.09356 A9 2.05361 -0.00002 0.00000 -0.00048 -0.00049 2.05313 A10 2.06488 0.00002 0.00000 -0.00096 -0.00097 2.06392 A11 2.05947 -0.00001 0.00000 -0.00059 -0.00059 2.05887 A12 1.80733 -0.00001 0.00000 0.00142 0.00142 1.80876 A13 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A14 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A15 1.70416 0.00002 0.00000 0.00191 0.00191 1.70606 A16 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A17 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A18 1.80734 -0.00001 0.00000 0.00142 0.00142 1.80876 A19 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A20 2.06488 0.00002 0.00000 -0.00096 -0.00096 2.06392 A21 2.05947 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A22 2.05361 -0.00002 0.00000 -0.00048 -0.00048 2.05313 A23 2.09417 0.00003 0.00000 -0.00060 -0.00060 2.09356 A24 2.05361 -0.00002 0.00000 -0.00048 -0.00048 2.05313 A25 1.80733 0.00000 0.00000 0.00143 0.00143 1.80876 A26 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A27 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A28 2.06488 0.00002 0.00000 -0.00096 -0.00097 2.06392 A29 2.05946 -0.00001 0.00000 -0.00059 -0.00059 2.05887 A30 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 D1 0.39153 0.00002 0.00000 0.00328 0.00328 0.39481 D2 3.10009 0.00000 0.00000 -0.00077 -0.00077 3.09932 D3 2.85704 0.00000 0.00000 -0.00143 -0.00143 2.85561 D4 -0.71759 -0.00002 0.00000 -0.00547 -0.00547 -0.72306 D5 -1.56836 0.00002 0.00000 0.00151 0.00151 -1.56684 D6 1.14020 0.00000 0.00000 -0.00253 -0.00253 1.13766 D7 1.02853 -0.00001 0.00000 0.00070 0.00070 1.02923 D8 -0.98194 0.00001 0.00000 0.00116 0.00116 -0.98078 D9 -3.09907 0.00001 0.00000 0.00067 0.00067 -3.09840 D10 -0.98194 0.00001 0.00000 0.00116 0.00116 -0.98078 D11 -2.99241 0.00002 0.00000 0.00162 0.00162 -2.99078 D12 1.17364 0.00002 0.00000 0.00113 0.00113 1.17478 D13 -3.09907 0.00001 0.00000 0.00067 0.00067 -3.09840 D14 1.17364 0.00002 0.00000 0.00114 0.00114 1.17478 D15 -0.94349 0.00003 0.00000 0.00065 0.00065 -0.94285 D16 -3.10010 0.00000 0.00000 0.00078 0.00078 -3.09932 D17 0.71757 0.00002 0.00000 0.00549 0.00549 0.72306 D18 -1.14021 0.00000 0.00000 0.00255 0.00255 -1.13766 D19 -0.39154 -0.00002 0.00000 -0.00327 -0.00327 -0.39481 D20 -2.85706 0.00000 0.00000 0.00145 0.00145 -2.85562 D21 1.56834 -0.00002 0.00000 -0.00149 -0.00149 1.56684 D22 0.94352 -0.00003 0.00000 -0.00068 -0.00068 0.94285 D23 3.09910 -0.00001 0.00000 -0.00070 -0.00070 3.09840 D24 -1.17361 -0.00002 0.00000 -0.00117 -0.00117 -1.17478 D25 3.09910 -0.00001 0.00000 -0.00070 -0.00070 3.09840 D26 -1.02850 0.00001 0.00000 -0.00073 -0.00073 -1.02923 D27 0.98197 -0.00001 0.00000 -0.00120 -0.00120 0.98078 D28 -1.17361 -0.00002 0.00000 -0.00117 -0.00117 -1.17478 D29 0.98197 -0.00001 0.00000 -0.00119 -0.00119 0.98078 D30 2.99244 -0.00002 0.00000 -0.00166 -0.00166 2.99078 D31 -1.56833 0.00002 0.00000 0.00149 0.00149 -1.56684 D32 1.14021 0.00000 0.00000 -0.00254 -0.00254 1.13766 D33 0.39155 0.00002 0.00000 0.00326 0.00326 0.39481 D34 3.10009 0.00000 0.00000 -0.00077 -0.00077 3.09932 D35 2.85706 0.00000 0.00000 -0.00145 -0.00145 2.85562 D36 -0.71758 -0.00002 0.00000 -0.00548 -0.00548 -0.72306 D37 -1.14022 0.00000 0.00000 0.00255 0.00255 -1.13766 D38 -3.10010 0.00000 0.00000 0.00078 0.00078 -3.09932 D39 0.71757 0.00002 0.00000 0.00550 0.00550 0.72306 D40 1.56832 -0.00002 0.00000 -0.00148 -0.00148 1.56684 D41 -0.39156 -0.00002 0.00000 -0.00325 -0.00325 -0.39481 D42 -2.85708 0.00000 0.00000 0.00146 0.00146 -2.85562 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004725 0.001800 NO RMS Displacement 0.001333 0.001200 NO Predicted change in Energy=-2.002467D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951496 1.219257 -0.246883 2 1 0 1.308732 2.146124 0.201609 3 1 0 0.823625 1.300425 -1.324888 4 6 0 1.429343 0.000937 0.271193 5 1 0 1.813306 0.001194 1.291902 6 6 0 0.953085 -1.218012 -0.246867 7 1 0 1.311528 -2.144406 0.201640 8 1 0 0.825319 -1.299363 -1.324870 9 6 0 -0.953087 1.218019 0.246878 10 1 0 -1.311530 2.144413 -0.201628 11 1 0 -0.825321 1.299370 1.324881 12 6 0 -1.429345 -0.000930 -0.271182 13 1 0 -1.813307 -0.001187 -1.291891 14 6 0 -0.951497 -1.219250 0.246895 15 1 0 -1.308734 -2.146117 -0.201597 16 1 0 -0.823627 -1.300418 1.324899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088592 1.811278 0.000000 4 C 1.407496 2.149701 2.145469 0.000000 5 H 2.143422 2.458467 3.084649 1.090539 0.000000 6 C 2.437270 3.412481 2.742520 1.407496 2.143421 7 H 3.412481 4.290531 3.799368 2.149701 2.458466 8 H 2.742521 3.799369 2.599789 2.145470 3.084649 9 C 1.967546 2.445251 2.373593 2.675416 3.197760 10 H 2.445250 2.651108 2.555957 3.511472 4.072913 11 H 2.373592 2.555957 3.120946 2.807079 2.940867 12 C 2.675415 3.511472 2.807080 2.909685 3.599725 13 H 3.197759 4.072913 2.940867 3.599725 4.452900 14 C 3.132334 4.054186 3.459816 2.675415 3.197759 15 H 4.054187 5.043514 4.205638 3.511472 4.072913 16 H 3.459815 4.205637 4.061921 2.807079 2.940867 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088592 1.811278 0.000000 9 C 3.132335 4.054187 3.459817 0.000000 10 H 4.054187 5.043514 4.205638 1.089883 0.000000 11 H 3.459816 4.205638 4.061921 1.088592 1.811278 12 C 2.675416 3.511472 2.807079 1.407496 2.149701 13 H 3.197760 4.072913 2.940867 2.143421 2.458466 14 C 1.967546 2.445250 2.373592 2.437269 3.412481 15 H 2.445251 2.651108 2.555957 3.412481 4.290531 16 H 2.373593 2.555957 3.120946 2.742520 3.799368 11 12 13 14 15 11 H 0.000000 12 C 2.145470 0.000000 13 H 3.084649 1.090539 0.000000 14 C 2.742521 1.407496 2.143422 0.000000 15 H 3.799368 2.149701 2.458467 1.089883 0.000000 16 H 2.599788 2.145469 3.084649 1.088592 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950353 1.218643 0.254200 2 1 0 -1.311626 2.145277 -0.191532 3 1 0 -0.814245 1.299901 1.331189 4 6 0 -1.431388 0.000012 -0.260182 5 1 0 -1.823194 0.000015 -1.277907 6 6 0 -0.950375 -1.218627 0.254200 7 1 0 -1.311662 -2.145254 -0.191533 8 1 0 -0.814266 -1.299888 1.331189 9 6 0 0.950375 1.218627 -0.254200 10 1 0 1.311662 2.145254 0.191532 11 1 0 0.814266 1.299887 -1.331189 12 6 0 1.431388 -0.000012 0.260182 13 1 0 1.823193 -0.000015 1.277907 14 6 0 0.950353 -1.218643 -0.254200 15 1 0 1.311626 -2.145277 0.191532 16 1 0 0.814245 -1.299900 -1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147759 4.0709073 2.4592537 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6276544442 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\chair_ts_BBB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000234 0.000039 Ang= -0.03 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) = -234.556983030 A.U. after 7 cycles NFock= 7 Conv=0.87D-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 -0.000001320 0.000024742 -0.000014177 2 1 -0.000002350 -0.000006000 0.000001037 3 1 0.000004160 -0.000000313 0.000007525 4 6 0.000016143 0.000000161 0.000034607 5 1 -0.000005188 0.000000053 -0.000007511 6 6 -0.000001797 -0.000025122 -0.000014073 7 1 -0.000002256 0.000006056 0.000000978 8 1 0.000004314 0.000000387 0.000007438 9 6 0.000001882 0.000025222 0.000014111 10 1 0.000002234 -0.000006045 -0.000001006 11 1 -0.000004317 -0.000000374 -0.000007429 12 6 -0.000016272 -0.000000153 -0.000034639 13 1 0.000005156 -0.000000046 0.000007477 14 6 0.000001426 -0.000024890 0.000014225 15 1 0.000002360 0.000006011 -0.000001062 16 1 -0.000004175 0.000000313 -0.000007503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034639 RMS 0.000011960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022454 RMS 0.000005458 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 --- -0.03854 0.00490 0.00787 0.01006 0.01194 Eigenvalues --- 0.01537 0.02508 0.02617 0.03853 0.03974 Eigenvalues --- 0.04155 0.04305 0.05331 0.05406 0.05424 Eigenvalues --- 0.05600 0.05679 0.05843 0.06158 0.06821 Eigenvalues --- 0.06977 0.07271 0.08305 0.10873 0.11889 Eigenvalues --- 0.13746 0.14635 0.15254 0.37518 0.37938 Eigenvalues --- 0.37964 0.38167 0.38195 0.38297 0.38314 Eigenvalues --- 0.38513 0.38600 0.38672 0.38939 0.45582 Eigenvalues --- 0.49274 0.51439 Eigenvectors required to have negative eigenvalues: R9 R4 D38 D2 D34 1 -0.56672 0.56668 -0.11042 -0.11040 -0.11036 D16 D33 D41 D1 D19 1 -0.11031 -0.10702 -0.10702 -0.10700 -0.10699 RFO step: Lambda0=4.041905699D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002480 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 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R2 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R4 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R5 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R6 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R7 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R8 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R9 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R10 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R11 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R13 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R14 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R15 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A3 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A4 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A5 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A8 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A9 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A10 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A11 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A15 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A16 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A17 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A18 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A19 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A20 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06390 A21 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A22 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A23 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A24 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A27 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A28 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A29 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39476 D2 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D3 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D4 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D5 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D6 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D7 1.02923 0.00000 0.00000 0.00003 0.00003 1.02926 D8 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D9 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D10 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D11 -2.99078 0.00000 0.00000 -0.00001 -0.00001 -2.99079 D12 1.17478 0.00000 0.00000 -0.00001 -0.00001 1.17476 D13 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D14 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D15 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94286 D16 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D17 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D18 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D19 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D20 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D21 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D22 0.94285 0.00000 0.00000 0.00002 0.00002 0.94286 D23 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D24 -1.17478 0.00000 0.00000 0.00001 0.00001 -1.17476 D25 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D26 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02926 D27 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D28 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D29 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D30 2.99078 0.00000 0.00000 0.00001 0.00001 2.99079 D31 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D32 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D33 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D34 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D35 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D36 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D37 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D38 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D39 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D40 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D41 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39476 D42 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.410608D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9675 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4075 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.4075 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4945 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2537 -DE/DX = 0.0 ! ! A3 A(2,1,9) 102.3893 -DE/DX = 0.0 ! ! A4 A(3,1,4) 117.9645 -DE/DX = 0.0 ! ! A5 A(3,1,9) 97.7502 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.6341 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.6355 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9524 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6354 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.2537 -DE/DX = 0.0 ! ! A11 A(4,6,8) 117.9646 -DE/DX = 0.0 ! ! A12 A(4,6,14) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,14) 102.3892 -DE/DX = 0.0 ! ! A15 A(8,6,14) 97.7501 -DE/DX = 0.0 ! ! A16 A(1,9,10) 102.3892 -DE/DX = 0.0 ! ! A17 A(1,9,11) 97.7501 -DE/DX = 0.0 ! ! A18 A(1,9,12) 103.6341 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4945 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2537 -DE/DX = 0.0 ! ! A21 A(11,9,12) 117.9646 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.6354 -DE/DX = 0.0 ! ! A23 A(9,12,14) 119.9524 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6355 -DE/DX = 0.0 ! ! A25 A(6,14,12) 103.6341 -DE/DX = 0.0 ! ! A26 A(6,14,15) 102.3893 -DE/DX = 0.0 ! ! A27 A(6,14,16) 97.7502 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.2537 -DE/DX = 0.0 ! ! A29 A(12,14,16) 117.9645 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 22.6211 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.578 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 163.6147 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -41.4284 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -89.7736 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 65.1833 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 58.9705 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.1943 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.5253 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.1943 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -171.3591 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 67.3099 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.5253 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 67.3099 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.0211 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.5779 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 41.4283 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) -65.1833 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -22.621 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -163.6147 -DE/DX = 0.0 ! ! D21 D(5,4,6,14) 89.7736 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.0211 -DE/DX = 0.0 ! ! D23 D(4,6,14,15) 177.5253 -DE/DX = 0.0 ! ! D24 D(4,6,14,16) -67.3099 -DE/DX = 0.0 ! ! D25 D(7,6,14,12) 177.5253 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -58.9705 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.1943 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) -67.3099 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.1943 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 171.3591 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) -89.7736 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) 65.1833 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 22.621 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 177.5779 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 163.6148 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -41.4283 -DE/DX = 0.0 ! ! D37 D(9,12,14,6) -65.1834 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -177.5781 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 41.4284 -DE/DX = 0.0 ! ! D40 D(13,12,14,6) 89.7735 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -22.6212 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -163.6147 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951496 1.219257 -0.246883 2 1 0 1.308732 2.146124 0.201609 3 1 0 0.823625 1.300425 -1.324888 4 6 0 1.429343 0.000937 0.271193 5 1 0 1.813306 0.001194 1.291902 6 6 0 0.953085 -1.218012 -0.246867 7 1 0 1.311528 -2.144406 0.201640 8 1 0 0.825319 -1.299363 -1.324870 9 6 0 -0.953087 1.218019 0.246878 10 1 0 -1.311530 2.144413 -0.201628 11 1 0 -0.825321 1.299370 1.324881 12 6 0 -1.429345 -0.000930 -0.271182 13 1 0 -1.813307 -0.001187 -1.291891 14 6 0 -0.951497 -1.219250 0.246895 15 1 0 -1.308734 -2.146117 -0.201597 16 1 0 -0.823627 -1.300418 1.324899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088592 1.811278 0.000000 4 C 1.407496 2.149701 2.145469 0.000000 5 H 2.143422 2.458467 3.084649 1.090539 0.000000 6 C 2.437270 3.412481 2.742520 1.407496 2.143421 7 H 3.412481 4.290531 3.799368 2.149701 2.458466 8 H 2.742521 3.799369 2.599789 2.145470 3.084649 9 C 1.967546 2.445251 2.373593 2.675416 3.197760 10 H 2.445250 2.651108 2.555957 3.511472 4.072913 11 H 2.373592 2.555957 3.120946 2.807079 2.940867 12 C 2.675415 3.511472 2.807080 2.909685 3.599725 13 H 3.197759 4.072913 2.940867 3.599725 4.452900 14 C 3.132334 4.054186 3.459816 2.675415 3.197759 15 H 4.054187 5.043514 4.205638 3.511472 4.072913 16 H 3.459815 4.205637 4.061921 2.807079 2.940867 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088592 1.811278 0.000000 9 C 3.132335 4.054187 3.459817 0.000000 10 H 4.054187 5.043514 4.205638 1.089883 0.000000 11 H 3.459816 4.205638 4.061921 1.088592 1.811278 12 C 2.675416 3.511472 2.807079 1.407496 2.149701 13 H 3.197760 4.072913 2.940867 2.143421 2.458466 14 C 1.967546 2.445250 2.373592 2.437269 3.412481 15 H 2.445251 2.651108 2.555957 3.412481 4.290531 16 H 2.373593 2.555957 3.120946 2.742520 3.799368 11 12 13 14 15 11 H 0.000000 12 C 2.145470 0.000000 13 H 3.084649 1.090539 0.000000 14 C 2.742521 1.407496 2.143422 0.000000 15 H 3.799368 2.149701 2.458467 1.089883 0.000000 16 H 2.599788 2.145469 3.084649 1.088592 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950353 1.218643 0.254200 2 1 0 -1.311626 2.145277 -0.191532 3 1 0 -0.814245 1.299901 1.331189 4 6 0 -1.431388 0.000012 -0.260182 5 1 0 -1.823194 0.000015 -1.277907 6 6 0 -0.950375 -1.218627 0.254200 7 1 0 -1.311662 -2.145254 -0.191533 8 1 0 -0.814266 -1.299888 1.331189 9 6 0 0.950375 1.218627 -0.254200 10 1 0 1.311662 2.145254 0.191532 11 1 0 0.814266 1.299887 -1.331189 12 6 0 1.431388 -0.000012 0.260182 13 1 0 1.823193 -0.000015 1.277907 14 6 0 0.950353 -1.218643 -0.254200 15 1 0 1.311626 -2.145277 0.191532 16 1 0 0.814245 -1.299900 -1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147759 4.0709073 2.4592537 ********************************************************************** 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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04006 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092114 0.359563 0.375396 0.552866 -0.053272 -0.047609 2 H 0.359563 0.577363 -0.041723 -0.028095 -0.007270 0.005478 3 H 0.375396 -0.041723 0.575623 -0.033089 0.005619 -0.008052 4 C 0.552866 -0.028095 -0.033089 4.831591 0.377856 0.552866 5 H -0.053272 -0.007270 0.005619 0.377856 0.616932 -0.053272 6 C -0.047609 0.005478 -0.008052 0.552866 -0.053272 5.092113 7 H 0.005478 -0.000204 -0.000122 -0.028095 -0.007270 0.359563 8 H -0.008052 -0.000122 0.004809 -0.033089 0.005619 0.375396 9 C 0.148781 -0.009392 -0.023416 -0.040062 -0.001121 -0.021657 10 H -0.009392 -0.000788 -0.002091 0.002172 -0.000048 0.000565 11 H -0.023416 -0.002091 0.002412 -0.007663 0.001524 -0.000150 12 C -0.040063 0.002172 -0.007663 -0.055274 -0.000547 -0.040062 13 H -0.001121 -0.000048 0.001524 -0.000547 0.000027 -0.001121 14 C -0.021657 0.000565 -0.000150 -0.040063 -0.001121 0.148781 15 H 0.000565 -0.000002 -0.000044 0.002172 -0.000048 -0.009392 16 H -0.000150 -0.000044 0.000066 -0.007663 0.001524 -0.023416 7 8 9 10 11 12 1 C 0.005478 -0.008052 0.148781 -0.009392 -0.023416 -0.040063 2 H -0.000204 -0.000122 -0.009392 -0.000788 -0.002091 0.002172 3 H -0.000122 0.004809 -0.023416 -0.002091 0.002412 -0.007663 4 C -0.028095 -0.033089 -0.040062 0.002172 -0.007663 -0.055274 5 H -0.007270 0.005619 -0.001121 -0.000048 0.001524 -0.000547 6 C 0.359563 0.375396 -0.021657 0.000565 -0.000150 -0.040062 7 H 0.577363 -0.041723 0.000565 -0.000002 -0.000044 0.002172 8 H -0.041723 0.575624 -0.000150 -0.000044 0.000066 -0.007663 9 C 0.000565 -0.000150 5.092113 0.359563 0.375396 0.552866 10 H -0.000002 -0.000044 0.359563 0.577363 -0.041723 -0.028095 11 H -0.000044 0.000066 0.375396 -0.041723 0.575623 -0.033089 12 C 0.002172 -0.007663 0.552866 -0.028095 -0.033089 4.831593 13 H -0.000048 0.001524 -0.053272 -0.007270 0.005619 0.377856 14 C -0.009392 -0.023416 -0.047609 0.005478 -0.008052 0.552866 15 H -0.000788 -0.002091 0.005478 -0.000204 -0.000122 -0.028095 16 H -0.002091 0.002412 -0.008052 -0.000122 0.004809 -0.033089 13 14 15 16 1 C -0.001121 -0.021657 0.000565 -0.000150 2 H -0.000048 0.000565 -0.000002 -0.000044 3 H 0.001524 -0.000150 -0.000044 0.000066 4 C -0.000547 -0.040063 0.002172 -0.007663 5 H 0.000027 -0.001121 -0.000048 0.001524 6 C -0.001121 0.148781 -0.009392 -0.023416 7 H -0.000048 -0.009392 -0.000788 -0.002091 8 H 0.001524 -0.023416 -0.002091 0.002412 9 C -0.053272 -0.047609 0.005478 -0.008052 10 H -0.007270 0.005478 -0.000204 -0.000122 11 H 0.005619 -0.008052 -0.000122 0.004809 12 C 0.377856 0.552866 -0.028095 -0.033089 13 H 0.616932 -0.053272 -0.007270 0.005619 14 C -0.053272 5.092114 0.359563 0.375396 15 H -0.007270 0.359563 0.577363 -0.041723 16 H 0.005619 0.375396 -0.041723 0.575623 Mulliken charges: 1 1 C -0.330030 2 H 0.144637 3 H 0.150900 4 C -0.045884 5 H 0.114868 6 C -0.330029 7 H 0.144637 8 H 0.150900 9 C -0.330029 10 H 0.144637 11 H 0.150901 12 C -0.045885 13 H 0.114868 14 C -0.330029 15 H 0.144637 16 H 0.150900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034492 4 C 0.068984 6 C -0.034492 9 C -0.034492 12 C 0.068983 14 C -0.034492 Electronic spatial extent (au): = 571.0628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= 0.0001 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= 0.0001 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0147 YYYY= -319.8184 ZZZZ= -91.2957 XXXY= 0.0004 XXXZ= 10.2055 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306276544442D+02 E-N=-1.003390455861D+03 KE= 2.321956823406D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RB3LYP|6-31G(d)|C6H10|JX1011|02-Dec -2013|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty||Title Card Required||0,1|C,0.9514955703,1.2192569908,-0.2468834889 |H,1.308732103,2.1461236886,0.2016087722|H,0.8236254495,1.3004252353,- 1.3248882124|C,1.429342774,0.0009368922,0.2711932068|H,1.8133061042,0. 0011938,1.2919021481|C,0.9530849833,-1.2180121683,-0.2468665731|H,1.31 15279499,-2.1444063102,0.2016395034|H,0.8253188635,-1.2993632385,-1.32 48697101|C,-0.9530869209,1.2180190056,0.2468777317|H,-1.3115296952,2.1 444133627,-0.2016280763|H,-0.8253209446,1.2993696079,1.3248809181|C,-1 .4293446751,-0.000930016,-0.2711822545|H,-1.8133074735,-0.0011869274,- 1.2918914197|C,-0.9514973257,-1.2192499429,0.2468946782|H,-1.308734054 5,-2.146116811,-0.2015970754|H,-0.8236273181,-1.3004176688,1.324899401 9||Version=EM64W-G09RevD.01|State=1-A|HF=-234.556983|RMSD=8.668e-009|R MSF=1.196e-005|Dipole=0.0000029,-0.0000008,0.0000006|Quadrupole=-3.215 0842,1.9222803,1.2928039,-0.0033397,1.2074501,0.0007826|PG=C01 [X(C6H1 0)]||@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 2 minutes 9.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 11:04:04 2013. 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: "\\ic.ac.uk\homes\jx1011\Desktop\chair_ts_BBB.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9514955703,1.2192569908,-0.2468834889 H,0,1.308732103,2.1461236886,0.2016087722 H,0,0.8236254495,1.3004252353,-1.3248882124 C,0,1.429342774,0.0009368922,0.2711932068 H,0,1.8133061042,0.0011938,1.2919021481 C,0,0.9530849833,-1.2180121683,-0.2468665731 H,0,1.3115279499,-2.1444063102,0.2016395034 H,0,0.8253188635,-1.2993632385,-1.3248697101 C,0,-0.9530869209,1.2180190056,0.2468777317 H,0,-1.3115296952,2.1444133627,-0.2016280763 H,0,-0.8253209446,1.2993696079,1.3248809181 C,0,-1.4293446751,-0.000930016,-0.2711822545 H,0,-1.8133074735,-0.0011869274,-1.2918914197 C,0,-0.9514973257,-1.2192499429,0.2468946782 H,0,-1.3087340545,-2.146116811,-0.2015970754 H,0,-0.8236273181,-1.3004176688,1.3248994019 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.9675 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0905 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4075 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(6,14) 1.9675 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4075 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0905 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.4075 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4945 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.2537 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 102.3893 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 117.9645 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 97.7502 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 103.6341 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.6355 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.9524 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.6354 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.2537 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 117.9646 calculate D2E/DX2 analytically ! ! A12 A(4,6,14) 103.6341 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4945 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 102.3892 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 97.7501 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 102.3892 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 97.7501 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 103.6341 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 112.4945 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.2537 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 117.9646 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 117.6354 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 119.9524 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.6355 calculate D2E/DX2 analytically ! ! A25 A(6,14,12) 103.6341 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 102.3893 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 97.7502 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.2537 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 117.9645 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4945 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 22.6211 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 177.578 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 163.6147 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -41.4284 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -89.7736 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) 65.1833 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 58.9705 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -56.1943 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -177.5253 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -56.1943 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -171.3591 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 67.3099 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -177.5253 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) 67.3099 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -54.0211 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -177.5779 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 41.4283 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,14) -65.1833 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -22.621 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -163.6147 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,14) 89.7736 calculate D2E/DX2 analytically ! ! D22 D(4,6,14,12) 54.0211 calculate D2E/DX2 analytically ! ! D23 D(4,6,14,15) 177.5253 calculate D2E/DX2 analytically ! ! D24 D(4,6,14,16) -67.3099 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,12) 177.5253 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -58.9705 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.1943 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,12) -67.3099 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.1943 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 171.3591 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,13) -89.7736 calculate D2E/DX2 analytically ! ! D32 D(1,9,12,14) 65.1833 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 22.621 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 177.5779 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 163.6148 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -41.4283 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,6) -65.1834 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -177.5781 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 41.4284 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,6) 89.7735 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -22.6212 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -163.6147 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 0.951496 1.219257 -0.246883 2 1 0 1.308732 2.146124 0.201609 3 1 0 0.823625 1.300425 -1.324888 4 6 0 1.429343 0.000937 0.271193 5 1 0 1.813306 0.001194 1.291902 6 6 0 0.953085 -1.218012 -0.246867 7 1 0 1.311528 -2.144406 0.201640 8 1 0 0.825319 -1.299363 -1.324870 9 6 0 -0.953087 1.218019 0.246878 10 1 0 -1.311530 2.144413 -0.201628 11 1 0 -0.825321 1.299370 1.324881 12 6 0 -1.429345 -0.000930 -0.271182 13 1 0 -1.813307 -0.001187 -1.291891 14 6 0 -0.951497 -1.219250 0.246895 15 1 0 -1.308734 -2.146117 -0.201597 16 1 0 -0.823627 -1.300418 1.324899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088592 1.811278 0.000000 4 C 1.407496 2.149701 2.145469 0.000000 5 H 2.143422 2.458467 3.084649 1.090539 0.000000 6 C 2.437270 3.412481 2.742520 1.407496 2.143421 7 H 3.412481 4.290531 3.799368 2.149701 2.458466 8 H 2.742521 3.799369 2.599789 2.145470 3.084649 9 C 1.967546 2.445251 2.373593 2.675416 3.197760 10 H 2.445250 2.651108 2.555957 3.511472 4.072913 11 H 2.373592 2.555957 3.120946 2.807079 2.940867 12 C 2.675415 3.511472 2.807080 2.909685 3.599725 13 H 3.197759 4.072913 2.940867 3.599725 4.452900 14 C 3.132334 4.054186 3.459816 2.675415 3.197759 15 H 4.054187 5.043514 4.205638 3.511472 4.072913 16 H 3.459815 4.205637 4.061921 2.807079 2.940867 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088592 1.811278 0.000000 9 C 3.132335 4.054187 3.459817 0.000000 10 H 4.054187 5.043514 4.205638 1.089883 0.000000 11 H 3.459816 4.205638 4.061921 1.088592 1.811278 12 C 2.675416 3.511472 2.807079 1.407496 2.149701 13 H 3.197760 4.072913 2.940867 2.143421 2.458466 14 C 1.967546 2.445250 2.373592 2.437269 3.412481 15 H 2.445251 2.651108 2.555957 3.412481 4.290531 16 H 2.373593 2.555957 3.120946 2.742520 3.799368 11 12 13 14 15 11 H 0.000000 12 C 2.145470 0.000000 13 H 3.084649 1.090539 0.000000 14 C 2.742521 1.407496 2.143422 0.000000 15 H 3.799368 2.149701 2.458467 1.089883 0.000000 16 H 2.599788 2.145469 3.084649 1.088592 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950353 1.218643 0.254200 2 1 0 -1.311626 2.145277 -0.191532 3 1 0 -0.814245 1.299901 1.331189 4 6 0 -1.431388 0.000012 -0.260182 5 1 0 -1.823194 0.000015 -1.277907 6 6 0 -0.950375 -1.218627 0.254200 7 1 0 -1.311662 -2.145254 -0.191533 8 1 0 -0.814266 -1.299888 1.331189 9 6 0 0.950375 1.218627 -0.254200 10 1 0 1.311662 2.145254 0.191532 11 1 0 0.814266 1.299887 -1.331189 12 6 0 1.431388 -0.000012 0.260182 13 1 0 1.823193 -0.000015 1.277907 14 6 0 0.950353 -1.218643 -0.254200 15 1 0 1.311626 -2.145277 0.191532 16 1 0 0.814245 -1.299900 -1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147759 4.0709073 2.4592537 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6276544442 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\chair_ts_BBB.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) = -234.556983030 A.U. after 2 cycles NFock= 2 Conv=0.91D-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= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04006 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092114 0.359563 0.375396 0.552866 -0.053272 -0.047609 2 H 0.359563 0.577363 -0.041723 -0.028095 -0.007270 0.005478 3 H 0.375396 -0.041723 0.575623 -0.033089 0.005619 -0.008052 4 C 0.552866 -0.028095 -0.033089 4.831592 0.377856 0.552866 5 H -0.053272 -0.007270 0.005619 0.377856 0.616932 -0.053272 6 C -0.047609 0.005478 -0.008052 0.552866 -0.053272 5.092113 7 H 0.005478 -0.000204 -0.000122 -0.028095 -0.007270 0.359563 8 H -0.008052 -0.000122 0.004809 -0.033089 0.005619 0.375396 9 C 0.148781 -0.009392 -0.023416 -0.040062 -0.001121 -0.021657 10 H -0.009392 -0.000788 -0.002091 0.002172 -0.000048 0.000565 11 H -0.023416 -0.002091 0.002412 -0.007663 0.001524 -0.000150 12 C -0.040063 0.002172 -0.007663 -0.055274 -0.000547 -0.040062 13 H -0.001121 -0.000048 0.001524 -0.000547 0.000027 -0.001121 14 C -0.021657 0.000565 -0.000150 -0.040063 -0.001121 0.148781 15 H 0.000565 -0.000002 -0.000044 0.002172 -0.000048 -0.009392 16 H -0.000150 -0.000044 0.000066 -0.007663 0.001524 -0.023416 7 8 9 10 11 12 1 C 0.005478 -0.008052 0.148781 -0.009392 -0.023416 -0.040063 2 H -0.000204 -0.000122 -0.009392 -0.000788 -0.002091 0.002172 3 H -0.000122 0.004809 -0.023416 -0.002091 0.002412 -0.007663 4 C -0.028095 -0.033089 -0.040062 0.002172 -0.007663 -0.055274 5 H -0.007270 0.005619 -0.001121 -0.000048 0.001524 -0.000547 6 C 0.359563 0.375396 -0.021657 0.000565 -0.000150 -0.040062 7 H 0.577363 -0.041723 0.000565 -0.000002 -0.000044 0.002172 8 H -0.041723 0.575623 -0.000150 -0.000044 0.000066 -0.007663 9 C 0.000565 -0.000150 5.092113 0.359563 0.375396 0.552866 10 H -0.000002 -0.000044 0.359563 0.577363 -0.041723 -0.028095 11 H -0.000044 0.000066 0.375396 -0.041723 0.575623 -0.033089 12 C 0.002172 -0.007663 0.552866 -0.028095 -0.033089 4.831592 13 H -0.000048 0.001524 -0.053272 -0.007270 0.005619 0.377856 14 C -0.009392 -0.023416 -0.047609 0.005478 -0.008052 0.552866 15 H -0.000788 -0.002091 0.005478 -0.000204 -0.000122 -0.028095 16 H -0.002091 0.002412 -0.008052 -0.000122 0.004809 -0.033089 13 14 15 16 1 C -0.001121 -0.021657 0.000565 -0.000150 2 H -0.000048 0.000565 -0.000002 -0.000044 3 H 0.001524 -0.000150 -0.000044 0.000066 4 C -0.000547 -0.040063 0.002172 -0.007663 5 H 0.000027 -0.001121 -0.000048 0.001524 6 C -0.001121 0.148781 -0.009392 -0.023416 7 H -0.000048 -0.009392 -0.000788 -0.002091 8 H 0.001524 -0.023416 -0.002091 0.002412 9 C -0.053272 -0.047609 0.005478 -0.008052 10 H -0.007270 0.005478 -0.000204 -0.000122 11 H 0.005619 -0.008052 -0.000122 0.004809 12 C 0.377856 0.552866 -0.028095 -0.033089 13 H 0.616932 -0.053272 -0.007270 0.005619 14 C -0.053272 5.092114 0.359563 0.375396 15 H -0.007270 0.359563 0.577363 -0.041723 16 H 0.005619 0.375396 -0.041723 0.575623 Mulliken charges: 1 1 C -0.330029 2 H 0.144637 3 H 0.150900 4 C -0.045884 5 H 0.114868 6 C -0.330029 7 H 0.144637 8 H 0.150901 9 C -0.330029 10 H 0.144637 11 H 0.150901 12 C -0.045884 13 H 0.114868 14 C -0.330029 15 H 0.144637 16 H 0.150900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034492 4 C 0.068984 6 C -0.034492 9 C -0.034492 12 C 0.068984 14 C -0.034492 APT charges: 1 1 C 0.126311 2 H -0.001757 3 H -0.029318 4 C -0.199718 5 H 0.009248 6 C 0.126311 7 H -0.001757 8 H -0.029318 9 C 0.126311 10 H -0.001757 11 H -0.029318 12 C -0.199719 13 H 0.009248 14 C 0.126311 15 H -0.001757 16 H -0.029318 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095235 4 C -0.190470 6 C 0.095235 9 C 0.095235 12 C -0.190470 14 C 0.095235 Electronic spatial extent (au): = 571.0628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= 0.0001 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= 0.0001 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0147 YYYY= -319.8184 ZZZZ= -91.2957 XXXY= 0.0004 XXXZ= 10.2055 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306276544442D+02 E-N=-1.003390456266D+03 KE= 2.321956824687D+02 Exact polarizability: 72.863 0.000 75.899 6.017 0.000 53.232 Approx polarizability: 136.609 0.000 119.567 14.514 0.000 78.978 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 --- -565.5417 -0.0010 -0.0008 -0.0006 21.9489 27.2868 Low frequencies --- 39.7421 194.5204 267.9554 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5403843 1.9449256 0.4004783 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 -- -565.5417 194.5204 267.9223 Red. masses -- 10.4777 2.1448 7.9637 Frc consts -- 1.9745 0.0478 0.3368 IR Inten -- 0.0826 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.04 -0.08 0.04 -0.03 0.15 0.38 0.00 -0.08 2 1 0.14 -0.03 0.01 0.01 0.05 0.33 0.24 -0.02 -0.03 3 1 -0.11 0.03 0.01 0.17 -0.20 0.15 0.14 0.04 -0.04 4 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 5 1 0.00 -0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 6 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 0.38 0.00 -0.08 7 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 0.24 0.02 -0.03 8 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 0.14 -0.04 -0.04 9 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 -0.38 0.00 0.08 10 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 -0.24 -0.02 0.03 11 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 -0.14 0.04 0.04 12 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 13 1 0.00 -0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 14 6 0.45 0.04 -0.08 0.04 -0.03 0.15 -0.38 0.00 0.08 15 1 0.14 -0.03 0.01 0.01 0.05 0.33 -0.24 0.02 0.03 16 1 -0.11 0.03 0.01 0.17 -0.20 0.15 -0.14 -0.04 0.04 4 5 6 A A A Frequencies -- 375.6196 387.7267 439.3759 Red. masses -- 1.9548 4.2986 1.7817 Frc consts -- 0.1625 0.3807 0.2027 IR Inten -- 3.3003 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 2 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 3 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 4 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 5 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 6 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 7 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 8 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 9 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 10 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 11 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 12 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 13 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 14 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 15 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 16 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 486.9949 518.3574 780.3130 Red. masses -- 1.5360 2.7519 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2470 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.01 -0.03 0.06 0.08 0.00 0.03 -0.02 2 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 -0.27 0.01 0.16 3 1 -0.20 0.26 0.01 -0.07 0.14 0.08 0.12 -0.08 -0.03 4 6 0.10 0.00 0.03 0.24 0.00 0.02 0.11 0.00 -0.05 5 1 0.39 0.00 -0.08 0.58 0.00 -0.12 -0.46 0.00 0.17 6 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 -0.03 -0.02 7 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 -0.27 -0.01 0.16 8 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 0.12 0.08 -0.03 9 6 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 0.03 0.02 10 1 0.00 0.03 -0.23 0.05 -0.01 0.04 0.27 0.01 -0.16 11 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 -0.12 -0.08 0.03 12 6 0.10 0.00 0.03 -0.24 0.00 -0.02 -0.11 0.00 0.05 13 1 0.39 0.00 -0.08 -0.58 0.00 0.12 0.46 0.00 -0.17 14 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 -0.03 0.02 15 1 0.00 -0.03 -0.23 0.05 0.01 0.04 0.27 -0.01 -0.16 16 1 -0.20 0.26 0.01 0.07 -0.14 -0.08 -0.12 0.08 0.03 10 11 12 A A A Frequencies -- 791.4947 828.5336 882.7141 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3943 0.0000 30.2658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 0.04 -0.02 2 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 -0.40 0.01 0.22 3 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 -0.10 -0.12 0.01 4 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 -0.04 0.00 5 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 -0.16 0.00 6 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 0.04 0.02 7 1 -0.33 0.03 0.11 0.19 0.12 -0.27 0.40 0.01 -0.22 8 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 0.10 -0.12 -0.01 9 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 0.04 0.02 10 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 0.40 0.01 -0.22 11 1 0.11 0.04 -0.02 0.27 0.21 -0.07 0.10 -0.12 -0.01 12 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 13 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 -0.16 0.00 14 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 0.04 -0.02 15 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 -0.40 0.01 0.22 16 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 -0.10 -0.12 0.01 13 14 15 A A A Frequencies -- 940.5685 988.7873 990.0047 Red. masses -- 1.2568 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1083 0.0000 18.9003 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 2 1 -0.20 -0.19 -0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 3 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 4 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 5 1 0.00 0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 6 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 7 1 0.20 -0.19 0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 8 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 9 6 -0.01 0.00 -0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 10 1 0.20 -0.19 0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 11 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 12 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 13 1 0.00 0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 14 6 0.01 0.00 0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 15 1 -0.20 -0.19 -0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 16 1 -0.20 0.29 0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 16 17 18 A A A Frequencies -- 1002.1476 1036.7440 1053.3964 Red. masses -- 1.0373 1.6531 1.2822 Frc consts -- 0.6138 1.0468 0.8383 IR Inten -- 0.0000 0.2443 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.03 -0.11 -0.01 -0.02 0.07 0.01 2 1 0.26 0.16 0.07 -0.33 -0.30 -0.12 0.37 0.25 0.05 3 1 -0.24 -0.23 0.03 -0.08 0.04 -0.01 0.19 -0.01 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 5 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 6 6 0.01 0.01 0.02 0.03 0.11 -0.01 -0.02 -0.07 0.01 7 1 -0.26 0.16 -0.07 -0.33 0.30 -0.12 0.37 -0.25 0.05 8 1 0.24 -0.23 -0.03 -0.08 -0.04 -0.01 0.19 0.01 -0.02 9 6 -0.01 -0.01 -0.02 0.03 0.11 -0.01 0.02 0.07 -0.01 10 1 0.26 -0.16 0.07 -0.33 0.30 -0.12 -0.37 0.25 -0.05 11 1 -0.24 0.23 0.03 -0.08 -0.04 -0.01 -0.19 -0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 13 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 14 6 0.01 -0.01 0.02 0.03 -0.11 -0.01 0.02 -0.07 -0.01 15 1 -0.26 -0.16 -0.07 -0.33 -0.30 -0.12 -0.37 -0.25 -0.05 16 1 0.24 0.23 -0.03 -0.08 0.04 -0.01 -0.19 0.01 0.02 19 20 21 A A A Frequencies -- 1056.0502 1127.1717 1127.5237 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.06 0.02 -0.02 -0.03 -0.03 -0.05 2 1 0.20 0.09 0.02 -0.34 -0.08 0.08 -0.07 -0.04 -0.01 3 1 -0.41 -0.12 0.09 -0.33 -0.06 0.04 0.43 -0.02 -0.12 4 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.04 5 1 0.00 -0.16 0.00 0.00 -0.03 0.00 0.26 0.00 -0.06 6 6 0.01 0.01 -0.02 -0.06 0.02 0.02 -0.03 0.03 -0.05 7 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 -0.07 0.04 -0.01 8 1 0.41 -0.12 -0.09 0.33 -0.06 -0.04 0.43 0.02 -0.12 9 6 0.01 0.01 -0.02 0.06 -0.02 -0.02 0.03 -0.03 0.05 10 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 0.07 -0.04 0.01 11 1 0.41 -0.12 -0.09 -0.33 0.06 0.04 -0.43 -0.02 0.12 12 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.04 13 1 0.00 -0.16 0.00 0.00 0.03 0.00 -0.26 0.00 0.06 14 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 0.03 0.03 0.05 15 1 0.20 0.09 0.02 0.34 0.08 -0.08 0.07 0.04 0.01 16 1 -0.41 -0.12 0.09 0.33 0.06 -0.04 -0.43 0.02 0.12 22 23 24 A A A Frequencies -- 1160.8314 1260.0142 1271.6598 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5139 1.4974 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 2 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 3 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 4 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 5 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 6 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 7 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 8 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 9 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 10 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 11 1 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 12 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 13 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 14 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 15 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 16 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1297.1173 1301.6505 1439.5455 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7088 0.5805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 2 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 3 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 4 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 5 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 6 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 7 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 8 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 9 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 10 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 11 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 12 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 13 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 14 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 15 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 16 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.5582 1549.5200 1550.5119 Red. masses -- 1.2273 1.2601 1.2370 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3069 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.01 0.06 0.04 -0.01 -0.06 -0.04 2 1 0.06 0.19 0.30 -0.07 -0.15 -0.32 0.05 0.15 0.33 3 1 -0.10 0.27 -0.02 0.09 -0.32 0.05 -0.09 0.32 -0.05 4 6 0.00 -0.09 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 5 1 0.00 0.26 0.00 -0.01 0.00 -0.04 0.02 0.00 0.03 6 6 -0.01 0.00 0.02 0.01 -0.06 0.04 -0.01 0.06 -0.04 7 1 -0.06 0.19 -0.30 -0.07 0.15 -0.32 0.05 -0.15 0.33 8 1 0.10 0.27 0.02 0.09 0.32 0.05 -0.09 -0.32 -0.05 9 6 0.01 0.00 -0.02 0.01 -0.06 0.04 0.01 -0.06 0.04 10 1 0.06 -0.19 0.30 -0.07 0.15 -0.32 -0.05 0.15 -0.33 11 1 -0.10 -0.27 -0.02 0.09 0.32 0.05 0.09 0.32 0.05 12 6 0.00 0.09 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.02 13 1 0.00 -0.26 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.03 14 6 -0.01 0.00 0.02 0.01 0.06 0.04 0.01 0.06 0.04 15 1 -0.06 -0.19 -0.30 -0.07 -0.15 -0.32 -0.05 -0.15 -0.33 16 1 0.10 -0.27 0.02 0.09 -0.32 0.05 0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1556.0684 1609.5381 3127.8589 Red. masses -- 1.6155 2.9393 1.0584 Frc consts -- 2.3047 4.4864 6.1006 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 -0.03 -0.02 2 1 -0.01 0.07 0.29 0.03 0.01 0.22 -0.11 0.30 -0.16 3 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 0.05 0.02 0.34 4 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 5 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 6 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 7 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 0.11 0.30 0.16 8 1 0.11 0.33 0.04 0.04 0.31 0.07 -0.05 0.02 -0.34 9 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 0.03 -0.02 10 1 0.01 0.07 -0.29 0.03 -0.01 0.22 -0.11 -0.30 -0.16 11 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.34 12 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 13 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 14 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.02 15 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 0.11 -0.30 0.16 16 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 -0.05 -0.02 -0.34 34 35 36 A A A Frequencies -- 3128.8995 3132.0617 3132.6026 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1110 6.1297 IR Inten -- 25.3029 52.7668 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 2 1 0.12 -0.31 0.16 0.11 -0.29 0.15 -0.11 0.29 -0.15 3 1 -0.05 -0.01 -0.30 -0.05 -0.02 -0.35 0.05 0.01 0.28 4 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 5 1 -0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 0.28 6 6 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 7 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 -0.11 -0.29 -0.15 8 1 -0.05 0.01 -0.30 0.05 -0.02 0.35 0.05 -0.01 0.28 9 6 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 10 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 0.11 0.29 0.15 11 1 -0.05 0.01 -0.30 0.05 -0.02 0.35 -0.05 0.01 -0.28 12 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 13 1 -0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 14 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 0.03 0.01 15 1 0.12 -0.31 0.16 0.11 -0.29 0.15 0.11 -0.29 0.15 16 1 -0.05 -0.01 -0.30 -0.05 -0.02 -0.35 -0.05 -0.01 -0.28 37 38 39 A A A Frequencies -- 3143.6686 3144.9460 3196.3838 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3382 6.3290 6.7110 IR Inten -- 21.8140 0.0000 11.1993 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 2 1 0.01 -0.03 0.02 0.03 -0.07 0.04 -0.12 0.30 -0.14 3 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 -0.05 -0.03 -0.34 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 0.01 0.03 0.02 0.03 0.07 0.04 0.12 0.30 0.14 8 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 0.05 -0.03 0.34 9 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 0.12 0.30 0.14 11 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 0.05 -0.03 0.34 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 -0.12 0.30 -0.14 16 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 -0.05 -0.03 -0.34 40 41 42 A A A Frequencies -- 3199.7010 3200.5132 3202.7407 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7228 6.7208 IR Inten -- 0.0000 0.0000 62.0424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 1 0.11 -0.30 0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 3 1 0.05 0.03 0.34 0.05 0.03 0.35 -0.05 -0.03 -0.35 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 6 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 7 1 0.11 0.30 0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.13 8 1 0.05 -0.03 0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 1 -0.11 -0.30 -0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 11 1 -0.05 0.03 -0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.11 0.30 -0.14 -0.11 0.29 -0.14 -0.11 0.28 -0.13 16 1 -0.05 -0.03 -0.34 -0.05 -0.03 -0.35 -0.05 -0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 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 -- 399.74104 443.32653 733.85726 X 0.99990 0.00001 0.01409 Y -0.00001 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19537 0.11803 Rotational constants (GHZ): 4.51478 4.07091 2.45925 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.9 (Joules/Mol) 89.14003 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.87 385.48 540.43 557.85 632.16 (Kelvin) 700.68 745.80 1122.69 1138.78 1192.07 1270.03 1353.27 1422.64 1424.39 1441.87 1491.64 1515.60 1519.42 1621.75 1622.25 1670.18 1812.88 1829.63 1866.26 1872.78 2071.18 2118.68 2229.41 2230.84 2238.83 2315.76 4500.29 4501.78 4506.33 4507.11 4523.03 4524.87 4598.88 4603.65 4604.82 4608.02 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147974 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409009 Sum of electronic and thermal Enthalpies= -234.408065 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.847 2.184 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883407D-52 -52.053839 -119.858394 Total V=0 0.193276D+14 13.286178 30.592556 Vib (Bot) 0.234132D-64 -64.630540 -148.817318 Vib (Bot) 1 0.102718D+01 0.011647 0.026819 Vib (Bot) 2 0.722096D+00 -0.141405 -0.325597 Vib (Bot) 3 0.482822D+00 -0.316213 -0.728108 Vib (Bot) 4 0.463787D+00 -0.333681 -0.768329 Vib (Bot) 5 0.393642D+00 -0.404898 -0.932312 Vib (Bot) 6 0.341359D+00 -0.466788 -1.074820 Vib (Bot) 7 0.311864D+00 -0.506035 -1.165189 Vib (V=0) 0.512245D+01 0.709478 1.633632 Vib (V=0) 1 0.164241D+01 0.215482 0.496165 Vib (V=0) 2 0.137831D+01 0.139346 0.320856 Vib (V=0) 3 0.119507D+01 0.077392 0.178202 Vib (V=0) 4 0.118198D+01 0.072611 0.167192 Vib (V=0) 5 0.113636D+01 0.055516 0.127830 Vib (V=0) 6 0.110541D+01 0.043525 0.100220 Vib (V=0) 7 0.108929D+01 0.037142 0.085523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129093D+06 5.110903 11.768290 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001381 0.000024804 -0.000014200 2 1 -0.000002349 -0.000006012 0.000001040 3 1 0.000004170 -0.000000321 0.000007534 4 6 0.000016222 0.000000205 0.000034605 5 1 -0.000005175 0.000000046 -0.000007480 6 6 -0.000001857 -0.000025193 -0.000014093 7 1 -0.000002247 0.000006045 0.000000989 8 1 0.000004320 0.000000390 0.000007432 9 6 0.000001826 0.000025165 0.000014085 10 1 0.000002244 -0.000006063 -0.000000991 11 1 -0.000004311 -0.000000372 -0.000007434 12 6 -0.000016188 -0.000000110 -0.000034630 13 1 0.000005161 -0.000000053 0.000007498 14 6 0.000001369 -0.000024843 0.000014195 15 1 0.000002363 0.000006006 -0.000001055 16 1 -0.000004165 0.000000306 -0.000007493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034630 RMS 0.000011959 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022422 RMS 0.000005459 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 --- -0.03985 0.00455 0.00759 0.00945 0.01135 Eigenvalues --- 0.01542 0.02426 0.02543 0.03863 0.04037 Eigenvalues --- 0.04296 0.04569 0.05224 0.05363 0.05465 Eigenvalues --- 0.05730 0.05792 0.05830 0.06041 0.07182 Eigenvalues --- 0.07380 0.07580 0.08838 0.10563 0.11485 Eigenvalues --- 0.13866 0.15142 0.15274 0.34242 0.34807 Eigenvalues --- 0.34953 0.35056 0.35138 0.35231 0.35275 Eigenvalues --- 0.35528 0.35582 0.35685 0.35882 0.41741 Eigenvalues --- 0.45072 0.47077 Eigenvectors required to have negative eigenvalues: R4 R9 R3 R14 R12 1 0.56421 -0.56421 -0.11339 0.11339 -0.11339 R6 D34 D16 D38 D2 1 0.11339 -0.10870 -0.10870 -0.10870 -0.10870 Angle between quadratic step and forces= 60.28 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002499 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 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R2 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R4 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R5 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R6 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R7 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R8 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R9 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R10 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R11 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R13 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R14 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R15 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A3 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A4 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A5 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A8 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A9 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A10 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A11 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A15 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A16 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A17 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A18 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A19 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A20 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A21 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A22 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A23 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A24 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A27 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A28 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A29 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D2 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D3 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D4 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D5 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D6 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D7 1.02923 0.00000 0.00000 0.00002 0.00002 1.02925 D8 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D9 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D10 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D11 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99080 D12 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D13 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D14 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D15 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94287 D16 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D17 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D18 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D19 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D20 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D21 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D22 0.94285 0.00000 0.00000 0.00002 0.00002 0.94287 D23 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D24 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D25 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D26 -1.02923 0.00000 0.00000 -0.00002 -0.00002 -1.02925 D27 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D28 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D29 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D30 2.99078 0.00000 0.00000 0.00002 0.00002 2.99080 D31 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D32 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D33 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D34 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D35 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D36 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D37 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D38 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D39 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D40 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D41 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D42 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.732703D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9675 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4075 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.4075 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4945 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2537 -DE/DX = 0.0 ! ! A3 A(2,1,9) 102.3893 -DE/DX = 0.0 ! ! A4 A(3,1,4) 117.9645 -DE/DX = 0.0 ! ! A5 A(3,1,9) 97.7502 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.6341 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.6355 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9524 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6354 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.2537 -DE/DX = 0.0 ! ! A11 A(4,6,8) 117.9646 -DE/DX = 0.0 ! ! A12 A(4,6,14) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,14) 102.3892 -DE/DX = 0.0 ! ! A15 A(8,6,14) 97.7501 -DE/DX = 0.0 ! ! A16 A(1,9,10) 102.3892 -DE/DX = 0.0 ! ! A17 A(1,9,11) 97.7501 -DE/DX = 0.0 ! ! A18 A(1,9,12) 103.6341 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4945 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2537 -DE/DX = 0.0 ! ! A21 A(11,9,12) 117.9646 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.6354 -DE/DX = 0.0 ! ! A23 A(9,12,14) 119.9524 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6355 -DE/DX = 0.0 ! ! A25 A(6,14,12) 103.6341 -DE/DX = 0.0 ! ! A26 A(6,14,15) 102.3893 -DE/DX = 0.0 ! ! A27 A(6,14,16) 97.7502 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.2537 -DE/DX = 0.0 ! ! A29 A(12,14,16) 117.9645 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 22.6211 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.578 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 163.6147 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -41.4284 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -89.7736 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 65.1833 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 58.9705 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.1943 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.5253 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.1943 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -171.3591 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 67.3099 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.5253 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 67.3099 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.0211 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.5779 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 41.4283 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) -65.1833 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -22.621 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -163.6147 -DE/DX = 0.0 ! ! D21 D(5,4,6,14) 89.7736 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.0211 -DE/DX = 0.0 ! ! D23 D(4,6,14,15) 177.5253 -DE/DX = 0.0 ! ! D24 D(4,6,14,16) -67.3099 -DE/DX = 0.0 ! ! D25 D(7,6,14,12) 177.5253 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -58.9705 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.1943 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) -67.3099 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.1943 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 171.3591 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) -89.7736 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) 65.1833 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 22.621 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 177.5779 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 163.6148 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -41.4283 -DE/DX = 0.0 ! ! D37 D(9,12,14,6) -65.1834 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -177.5781 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 41.4284 -DE/DX = 0.0 ! ! D40 D(13,12,14,6) 89.7735 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -22.6212 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 11:05:29 2013.